Entering Link 1 = C:\G09W\l1.exe PID= 2792. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 30-Nov-2013 ****************************************** %rwf=chairIRConce.rwf %nosave %chk=C:\Users\Keir\Dropbox\Physical Computational\chairIRConce.chk ---------------------------------------------------------------- # irc=(forward,maxpoints=100,calcfc) rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=100,44=3,57=2/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=100,44=3/23(3); 2/29=1/2; 7/9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=100,44=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/5=20,9=1/99; ------------ Chair TS IRC ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97661 -1.20612 -0.25691 H -1.30027 -2.12586 0.19814 H -0.82253 -1.27771 -1.31759 C -1.41278 -0.00017 0.27758 C -0.9773 1.20604 -0.25667 H -1.80443 -0.00053 1.27961 H -1.30151 2.12557 0.19846 H -0.82338 1.27765 -1.31743 C 0.97682 -1.206 0.25688 H 1.30055 -2.12573 -0.19814 H 0.82246 -1.27775 1.31755 C 1.41281 0.00005 -0.2775 C 0.97713 1.20628 0.25662 H 1.80525 -0.00027 -1.27921 H 1.30119 2.12581 -0.1986 H 0.82216 1.27837 1.31719 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian eveluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976614 -1.206115 -0.256912 2 1 0 -1.300265 -2.125862 0.198143 3 1 0 -0.822527 -1.277708 -1.317593 4 6 0 -1.412775 -0.000174 0.277581 5 6 0 -0.977295 1.206042 -0.256666 6 1 0 -1.804432 -0.000529 1.279609 7 1 0 -1.301505 2.125572 0.198458 8 1 0 -0.823383 1.277645 -1.317429 9 6 0 0.976823 -1.206002 0.256883 10 1 0 1.300548 -2.125727 -0.198144 11 1 0 0.822456 -1.277753 1.317551 12 6 0 1.412814 0.000045 -0.277502 13 6 0 0.977131 1.206280 0.256622 14 1 0 1.805254 -0.000274 -1.279213 15 1 0 1.301194 2.125814 -0.198602 16 1 0 0.822164 1.278370 1.317186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 H 1.074203 1.801403 0.000000 4 C 1.389321 2.130145 2.127220 0.000000 5 C 2.412157 3.378275 2.705279 1.389251 0.000000 6 H 2.121230 2.437374 3.056269 1.075851 2.121346 7 H 3.378321 4.251434 3.756347 2.130126 1.076004 8 H 2.705040 3.756093 2.555353 2.127031 1.074260 9 C 2.019877 2.456567 2.392024 2.676682 3.146469 10 H 2.456544 2.630831 2.545535 3.479427 4.036419 11 H 2.391802 2.545252 3.106437 2.776689 3.447680 12 C 2.676679 3.479442 2.776903 2.879596 2.677216 13 C 3.146504 4.036474 3.447770 2.677241 2.020704 14 H 3.199678 4.042889 2.922079 3.574817 3.200528 15 H 4.036528 5.000174 4.164888 3.480259 2.457817 16 H 3.447615 4.164824 4.022512 2.776762 2.391714 6 7 8 9 10 6 H 0.000000 7 H 2.437648 0.000000 8 H 3.056271 1.801526 0.000000 9 C 3.199143 4.036530 3.447855 0.000000 10 H 4.042415 5.000152 4.164952 1.075984 0.000000 11 H 2.921178 4.164877 4.022681 1.074241 1.801378 12 C 3.574251 3.480220 2.777461 1.389318 2.130213 13 C 3.199997 2.457776 2.392609 2.412282 3.378414 14 H 4.424636 4.044093 2.923058 2.121242 2.437414 15 H 4.043681 2.632812 2.546565 3.378414 4.251541 16 H 2.921644 2.545442 3.106287 2.705599 3.756721 11 12 13 14 15 11 H 0.000000 12 C 2.127319 0.000000 13 C 2.705534 1.389284 0.000000 14 H 3.056310 1.075841 2.121403 0.000000 15 H 3.756618 2.130159 1.076006 2.437631 0.000000 16 H 2.556123 2.127443 1.074248 3.056580 1.801456 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5912080 4.0332785 2.4715671 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7588512530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.619322323 A.U. after 11 cycles Convg = 0.5239D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.18D-05 8.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.60D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.24D-10 6.86D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.21D-12 3.91D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15038 Alpha occ. eigenvalues -- -11.15035 -1.10054 -1.03226 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65471 -0.63082 -0.60681 Alpha occ. eigenvalues -- -0.57220 -0.52885 -0.50796 -0.50753 -0.50295 Alpha occ. eigenvalues -- -0.47902 -0.33716 -0.28106 Alpha virt. eigenvalues -- 0.14407 0.20683 0.28004 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32784 0.33094 0.34114 0.37757 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38826 0.41866 0.53022 0.53983 Alpha virt. eigenvalues -- 0.57304 0.57351 0.88001 0.88843 0.89370 Alpha virt. eigenvalues -- 0.93599 0.97951 0.98265 1.06955 1.07129 Alpha virt. eigenvalues -- 1.07494 1.09166 1.12128 1.14701 1.20024 Alpha virt. eigenvalues -- 1.26121 1.28947 1.29575 1.31543 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40628 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45965 1.48857 1.61263 1.62708 1.67691 Alpha virt. eigenvalues -- 1.77720 1.95855 2.00038 2.28245 2.30805 Alpha virt. eigenvalues -- 2.75423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373383 0.387635 0.397065 0.438256 -0.112928 -0.042403 2 H 0.387635 0.471791 -0.024076 -0.044474 0.003389 -0.002380 3 H 0.397065 -0.024076 0.474413 -0.049725 0.000551 0.002276 4 C 0.438256 -0.044474 -0.049725 5.303749 0.438580 0.407685 5 C -0.112928 0.003389 0.000551 0.438580 5.373120 -0.042370 6 H -0.042403 -0.002380 0.002276 0.407685 -0.042370 0.468787 7 H 0.003389 -0.000062 -0.000042 -0.044485 0.387647 -0.002380 8 H 0.000547 -0.000042 0.001858 -0.049776 0.397082 0.002276 9 C 0.093527 -0.010589 -0.021026 -0.055849 -0.018455 0.000217 10 H -0.010580 -0.000292 -0.000563 0.001086 0.000187 -0.000016 11 H -0.021042 -0.000564 0.000961 -0.006395 0.000460 0.000399 12 C -0.055834 0.001085 -0.006386 -0.052571 -0.055732 0.000009 13 C -0.018451 0.000187 0.000461 -0.055741 0.093152 0.000216 14 H 0.000218 -0.000016 0.000397 0.000009 0.000214 0.000004 15 H 0.000187 0.000000 -0.000011 0.001081 -0.010511 -0.000016 16 H 0.000461 -0.000011 -0.000005 -0.006398 -0.021035 0.000398 7 8 9 10 11 12 1 C 0.003389 0.000547 0.093527 -0.010580 -0.021042 -0.055834 2 H -0.000062 -0.000042 -0.010589 -0.000292 -0.000564 0.001085 3 H -0.000042 0.001858 -0.021026 -0.000563 0.000961 -0.006386 4 C -0.044485 -0.049776 -0.055849 0.001086 -0.006395 -0.052571 5 C 0.387647 0.397082 -0.018455 0.000187 0.000460 -0.055732 6 H -0.002380 0.002276 0.000217 -0.000016 0.000399 0.000009 7 H 0.471790 -0.024080 0.000187 0.000000 -0.000011 0.001080 8 H -0.024080 0.474438 0.000461 -0.000011 -0.000005 -0.006384 9 C 0.000187 0.000461 5.373348 0.387632 0.397079 0.438227 10 H 0.000000 -0.000011 0.387632 0.471780 -0.024082 -0.044468 11 H -0.000011 -0.000005 0.397079 -0.024082 0.474412 -0.049718 12 C 0.001080 -0.006384 0.438227 -0.044468 -0.049718 5.303652 13 C -0.010528 -0.020978 -0.112870 0.003386 0.000554 0.438623 14 H -0.000016 0.000396 -0.042385 -0.002378 0.002274 0.407689 15 H -0.000290 -0.000562 0.003386 -0.000062 -0.000042 -0.044487 16 H -0.000564 0.000959 0.000557 -0.000042 0.001853 -0.049711 13 14 15 16 1 C -0.018451 0.000218 0.000187 0.000461 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000461 0.000397 -0.000011 -0.000005 4 C -0.055741 0.000009 0.001081 -0.006398 5 C 0.093152 0.000214 -0.010511 -0.021035 6 H 0.000216 0.000004 -0.000016 0.000398 7 H -0.010528 -0.000016 -0.000290 -0.000564 8 H -0.020978 0.000396 -0.000562 0.000959 9 C -0.112870 -0.042385 0.003386 0.000557 10 H 0.003386 -0.002378 -0.000062 -0.000042 11 H 0.000554 0.002274 -0.000042 0.001853 12 C 0.438623 0.407689 -0.044487 -0.049711 13 C 5.372938 -0.042346 0.387641 0.397089 14 H -0.042346 0.468682 -0.002378 0.002272 15 H 0.387641 -0.002378 0.471777 -0.024087 16 H 0.397089 0.002272 -0.024087 0.474383 Mulliken atomic charges: 1 1 C -0.433430 2 H 0.218421 3 H 0.223852 4 C -0.225032 5 C -0.433352 6 H 0.207298 7 H 0.218365 8 H 0.223821 9 C -0.433445 10 H 0.218425 11 H 0.223866 12 C -0.225073 13 C -0.433334 14 H 0.207364 15 H 0.218374 16 H 0.223879 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008843 4 C -0.017734 5 C 0.008834 9 C 0.008847 12 C -0.017710 13 C 0.008919 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.980261 2 H 0.531855 3 H 0.401474 4 C -0.373341 5 C -0.980575 6 H 0.467367 7 H 0.532015 8 H 0.401474 9 C -0.980215 10 H 0.531859 11 H 0.401487 12 C -0.373835 13 C -0.980406 14 H 0.467651 15 H 0.532009 16 H 0.401444 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046933 2 H 0.000000 3 H 0.000000 4 C 0.094026 5 C -0.047087 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.046870 10 H 0.000000 11 H 0.000000 12 C 0.093816 13 C -0.046952 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0008 Z= -0.0001 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3726 YY= -35.6438 ZZ= -36.8780 XY= -0.0009 XZ= -2.0273 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4078 YY= 3.3210 ZZ= 2.0868 XY= -0.0009 XZ= -2.0273 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0071 YYY= -0.0016 ZZZ= 0.0000 XYY= -0.0004 XXY= 0.0025 XXZ= -0.0070 XZZ= -0.0022 YZZ= -0.0009 YYZ= 0.0020 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6784 YYYY= -308.2020 ZZZZ= -86.4906 XXXY= -0.0052 XXXZ= -13.2505 YYYX= -0.0017 YYYZ= 0.0016 ZZZX= -2.6575 ZZZY= 0.0010 XXYY= -111.4822 XXZZ= -73.4702 YYZZ= -68.8242 XXYZ= -0.0022 YYXZ= -4.0254 ZZXY= -0.0017 N-N= 2.317588512530D+02 E-N=-1.001858353646D+03 KE= 2.312266862439D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.894 0.000 69.181 -7.408 0.001 45.870 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031524 -0.000075019 0.000005630 2 1 -0.000008264 -0.000007817 -0.000004239 3 1 0.000006370 -0.000005906 -0.000034283 4 6 0.000138364 0.000072119 0.000044848 5 6 -0.000169771 -0.000031545 -0.000088981 6 1 -0.000016214 0.000015718 -0.000004775 7 1 0.000048629 0.000003963 0.000007462 8 1 0.000039414 0.000029722 0.000017509 9 6 -0.000088135 -0.000071766 0.000029999 10 1 0.000026713 -0.000002243 -0.000005165 11 1 0.000009363 0.000007080 0.000006155 12 6 -0.000085896 0.000094068 0.000033249 13 6 0.000073196 -0.000031146 0.000012708 14 1 -0.000009054 0.000026180 -0.000004999 15 1 -0.000034996 -0.000002444 -0.000009309 16 1 0.000038756 -0.000020964 -0.000005808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169771 RMS 0.000050104 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 0.3143 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 -0.999392 -1.202638 -0.260137 2 1 0 -1.300159 -2.126984 0.200318 3 1 0 -0.812005 -1.275314 -1.314799 4 6 0 -1.412779 -0.007118 0.277578 5 6 0 -0.954529 1.209523 -0.253454 6 1 0 -1.804426 -0.003416 1.279611 7 1 0 -1.301580 2.124448 0.196287 8 1 0 -0.833936 1.280028 -1.320234 9 6 0 0.999589 -1.202523 0.260109 10 1 0 1.300437 -2.126849 -0.200317 11 1 0 0.811916 -1.275360 1.314748 12 6 0 1.412807 -0.006901 -0.277501 13 6 0 0.954352 1.209755 0.253406 14 1 0 1.805215 -0.003155 -1.279226 15 1 0 1.301235 2.124696 -0.196430 16 1 0 0.832726 1.280753 1.320022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075591 0.000000 3 H 1.073642 1.805329 0.000000 4 C 1.374516 2.124261 2.122478 0.000000 5 C 2.412587 3.384915 2.705768 1.404352 0.000000 6 H 2.111170 2.434892 3.055092 1.075859 2.131627 7 H 3.371816 4.251434 3.752525 2.136012 1.076939 8 H 2.704592 3.759944 2.555443 2.131856 1.075888 9 C 2.065570 2.479323 2.401563 2.692362 3.146472 10 H 2.479306 2.631276 2.535664 3.476087 4.027291 11 H 2.401331 2.535366 3.090572 2.762865 3.428444 12 C 2.692358 3.476097 2.763086 2.879591 2.661681 13 C 3.146503 4.027340 3.428535 2.661705 1.975027 14 H 3.216072 4.042654 2.910239 3.574792 3.184177 15 H 4.045750 5.000144 4.156513 3.483559 2.435008 16 H 3.467101 4.173201 4.022549 2.790625 2.382263 6 7 8 9 10 6 H 0.000000 7 H 2.440133 0.000000 8 H 3.057495 1.797657 0.000000 9 C 3.215547 4.045761 3.467328 0.000000 10 H 4.042193 5.000131 4.173317 1.075583 0.000000 11 H 2.909351 4.156503 4.022682 1.073681 1.805300 12 C 3.574241 3.483536 2.791296 1.374513 2.124326 13 C 3.183667 2.434985 2.383119 2.412712 3.385050 14 H 4.424608 4.044256 2.934853 2.111177 2.434937 15 H 4.043845 2.632275 2.556434 3.371914 4.251546 16 H 2.933477 2.555360 3.122293 2.705165 3.760576 11 12 13 14 15 11 H 0.000000 12 C 2.122573 0.000000 13 C 2.706018 1.404385 0.000000 14 H 3.055135 1.075849 2.131685 0.000000 15 H 3.752795 2.136054 1.076938 2.440122 0.000000 16 H 2.556203 2.132283 1.075873 3.057817 1.797600 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911021 4.0324685 2.4712502 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7576097330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.620528025 A.U. after 10 cycles Convg = 0.7790D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012529584 0.001158017 -0.002189360 2 1 -0.000064938 0.000085676 0.000006662 3 1 0.000498807 0.000155637 0.000465695 4 6 0.000079019 -0.003488130 0.000393134 5 6 0.012514900 0.002305935 0.001452462 6 1 -0.000064600 -0.000117219 -0.000024348 7 1 0.000054426 -0.000192876 -0.000158609 8 1 -0.000361839 0.000095464 0.000273554 9 6 0.012472707 0.001162239 0.002226139 10 1 0.000083748 0.000091251 -0.000015964 11 1 -0.000483023 0.000168617 -0.000494248 12 6 -0.000025223 -0.003467152 -0.000315766 13 6 -0.012612930 0.002303247 -0.001529116 14 1 0.000038417 -0.000106566 0.000014146 15 1 -0.000041386 -0.000198715 0.000156804 16 1 0.000441498 0.000044573 -0.000261186 ------------------------------------------------------------------- Cartesian Forces: Max 0.012612930 RMS 0.003769100 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 0.31429 # 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 -1.022243 -1.199844 -0.263468 2 1 0 -1.302183 -2.128007 0.201587 3 1 0 -0.800836 -1.272744 -1.311151 4 6 0 -1.412571 -0.013721 0.277922 5 6 0 -0.931697 1.213317 -0.250192 6 1 0 -1.805839 -0.005943 1.279268 7 1 0 -1.301547 2.123268 0.193924 8 1 0 -0.842076 1.282421 -1.321669 9 6 0 1.022411 -1.199702 0.263459 10 1 0 1.302593 -2.127782 -0.201612 11 1 0 0.800880 -1.272717 1.311097 12 6 0 1.412641 -0.013491 -0.277822 13 6 0 0.931453 1.213517 0.250107 14 1 0 1.806184 -0.005652 -1.279060 15 1 0 1.301204 2.123489 -0.194054 16 1 0 0.841685 1.282749 1.321612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075235 0.000000 3 H 1.073301 1.808646 0.000000 4 C 1.361009 2.118542 2.117666 0.000000 5 C 2.414896 3.392022 2.706151 1.419777 0.000000 6 H 2.102251 2.432740 3.053700 1.075833 2.142421 7 H 3.366050 4.251282 3.748181 2.141519 1.077979 8 H 2.704421 3.763380 2.555519 2.136385 1.077436 9 C 2.111460 2.503860 2.410178 2.708486 3.147227 10 H 2.503948 2.635798 2.527168 3.474380 4.019621 11 H 2.410051 2.526937 3.072731 2.748070 3.408785 12 C 2.708561 3.474376 2.748266 2.879353 2.646081 13 C 3.147221 4.019611 3.408789 2.646004 1.929153 14 H 3.233809 4.044583 2.898810 3.575561 3.168667 15 H 4.055584 5.000937 4.147393 3.486402 2.411931 16 H 3.485682 4.181374 4.019933 2.802105 2.370712 6 7 8 9 10 6 H 0.000000 7 H 2.442503 0.000000 8 H 3.058365 1.793086 0.000000 9 C 3.233563 4.055583 3.485668 0.000000 10 H 4.044448 5.000942 4.181341 1.075232 0.000000 11 H 2.898399 4.147408 4.019887 1.073290 1.808629 12 C 3.575361 3.486417 2.802276 1.361016 2.118524 13 C 3.168442 2.411865 2.370787 2.414970 3.392061 14 H 4.426258 4.044747 2.945204 2.102242 2.432680 15 H 4.044610 2.631509 2.563700 3.366102 4.251278 16 H 2.944810 2.563513 3.134004 2.704610 3.763558 11 12 13 14 15 11 H 0.000000 12 C 2.117680 0.000000 13 C 2.706309 1.419789 0.000000 14 H 3.053687 1.075832 2.142401 0.000000 15 H 3.748335 2.141522 1.077981 2.442434 0.000000 16 H 2.555813 2.136450 1.077485 3.058387 1.793110 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5889811 4.0303435 2.4696832 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7439796449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.623927285 A.U. after 11 cycles Convg = 0.3662D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022563289 0.001417650 -0.004359726 2 1 -0.000352771 0.000134480 -0.000055696 3 1 0.000776111 0.000288032 0.001015383 4 6 -0.000047025 -0.005354095 0.000865302 5 6 0.022844497 0.004003989 0.003100276 6 1 -0.000160174 -0.000217046 -0.000039678 7 1 0.000121069 -0.000382512 -0.000290259 8 1 -0.000500446 0.000109864 0.000514754 9 6 0.022566740 0.001431522 0.004361599 10 1 0.000353276 0.000131787 0.000055034 11 1 -0.000775475 0.000288866 -0.001008477 12 6 0.000041840 -0.005348235 -0.000878084 13 6 -0.022844915 0.003992638 -0.003057085 14 1 0.000154962 -0.000218912 0.000036039 15 1 -0.000122134 -0.000383770 0.000289280 16 1 0.000507735 0.000105740 -0.000548663 ------------------------------------------------------------------- Cartesian Forces: Max 0.022844915 RMS 0.006799786 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 0.62845 # 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 -1.045185 -1.197985 -0.267154 2 1 0 -1.307904 -2.128787 0.201505 3 1 0 -0.790558 -1.270068 -1.306594 4 6 0 -1.412494 -0.019355 0.278648 5 6 0 -0.908584 1.217093 -0.246563 6 1 0 -1.808363 -0.008112 1.278880 7 1 0 -1.300511 2.121808 0.191563 8 1 0 -0.847221 1.284136 -1.321297 9 6 0 1.045355 -1.197833 0.267149 10 1 0 1.308313 -2.128566 -0.201523 11 1 0 0.790610 -1.270030 1.306553 12 6 0 1.412559 -0.019121 -0.278559 13 6 0 0.908346 1.217283 0.246488 14 1 0 1.808674 -0.007829 -1.278692 15 1 0 1.300164 2.122016 -0.191699 16 1 0 0.846835 1.284449 1.321184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074735 0.000000 3 H 1.072598 1.810913 0.000000 4 C 1.349809 2.113432 2.112837 0.000000 5 C 2.419025 3.399284 2.706208 1.434774 0.000000 6 H 2.094865 2.430733 3.051743 1.075780 2.153533 7 H 3.361047 4.250614 3.742906 2.145858 1.078921 8 H 2.703947 3.765528 2.554875 2.139731 1.078570 9 C 2.157738 2.531563 2.419186 2.725796 3.148594 10 H 2.531648 2.647079 2.522590 3.475935 4.013738 11 H 2.419067 2.522371 3.054280 2.733943 3.388984 12 C 2.725868 3.475928 2.734127 2.879480 2.630010 13 C 3.148591 4.013723 3.388990 2.629944 1.882640 14 H 3.253335 4.050001 2.889643 3.577900 3.154238 15 H 4.065557 5.002595 4.137673 3.487866 2.387564 16 H 3.502147 4.188886 4.013954 2.809156 2.354542 6 7 8 9 10 6 H 0.000000 7 H 2.444736 0.000000 8 H 3.058532 1.787711 0.000000 9 C 3.253113 4.065565 3.502167 0.000000 10 H 4.049888 5.002615 4.188884 1.074739 0.000000 11 H 2.889267 4.137699 4.013957 1.072599 1.810910 12 C 3.577719 3.487884 2.809339 1.349814 2.113424 13 C 3.154034 2.387515 2.354662 2.419087 3.399322 14 H 4.429914 4.045249 2.953772 2.094848 2.430674 15 H 4.045119 2.628763 2.566962 3.361081 4.250601 16 H 2.953402 2.566770 3.138875 2.704094 3.765670 11 12 13 14 15 11 H 0.000000 12 C 2.112859 0.000000 13 C 2.706349 1.434782 0.000000 14 H 3.051737 1.075779 2.153524 0.000000 15 H 3.743044 2.145843 1.078922 2.444663 0.000000 16 H 2.555140 2.139746 1.078548 3.058508 1.787691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5852046 4.0263767 2.4667218 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7176299446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.628909243 A.U. after 11 cycles Convg = 0.3434D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029109718 0.001252228 -0.005789874 2 1 -0.000903880 0.000002383 -0.000149764 3 1 0.000851772 0.000310510 0.001133462 4 6 0.000080720 -0.005659727 0.001286529 5 6 0.029307162 0.004585875 0.004628068 6 1 -0.000307384 -0.000208736 -0.000062074 7 1 0.000332024 -0.000413736 -0.000309865 8 1 -0.000331478 0.000131714 0.000525286 9 6 0.029111560 0.001260265 0.005797044 10 1 0.000903646 0.000004322 0.000151451 11 1 -0.000849522 0.000311904 -0.001134889 12 6 -0.000085132 -0.005660475 -0.001296724 13 6 -0.029306167 0.004573937 -0.004639259 14 1 0.000302801 -0.000208163 0.000059093 15 1 -0.000333448 -0.000413100 0.000310246 16 1 0.000337046 0.000130798 -0.000508728 ------------------------------------------------------------------- Cartesian Forces: Max 0.029307162 RMS 0.008711753 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 0.94262 # 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 -1.068317 -1.196905 -0.271209 2 1 0 -1.318162 -2.129554 0.199921 3 1 0 -0.782078 -1.267689 -1.301823 4 6 0 -1.412339 -0.023833 0.279629 5 6 0 -0.885469 1.220495 -0.242606 6 1 0 -1.811806 -0.009519 1.278331 7 1 0 -1.297182 2.120234 0.189660 8 1 0 -0.849192 1.285450 -1.319648 9 6 0 1.068489 -1.196746 0.271210 10 1 0 1.318573 -2.129328 -0.199931 11 1 0 0.782148 -1.267640 1.301784 12 6 0 1.412400 -0.023599 -0.279548 13 6 0 0.885230 1.220677 0.242533 14 1 0 1.812069 -0.009233 -1.278168 15 1 0 1.296817 2.120444 -0.189793 16 1 0 0.848881 1.285749 1.319572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074347 0.000000 3 H 1.071965 1.812576 0.000000 4 C 1.340847 2.109332 2.108411 0.000000 5 C 2.424473 3.406740 2.706232 1.448679 0.000000 6 H 2.088955 2.429238 3.049676 1.075725 2.164320 7 H 3.356812 4.249852 3.737362 2.149041 1.079764 8 H 2.703576 3.767131 2.554083 2.142205 1.079609 9 C 2.204577 2.563458 2.429828 2.744140 3.150399 10 H 2.563540 2.666881 2.523752 3.481518 4.010104 11 H 2.429718 2.523549 3.037363 2.721696 3.370000 12 C 2.744208 3.481509 2.721864 2.879554 2.613300 13 C 3.150393 4.010087 3.370002 2.613237 1.835956 14 H 3.274318 4.059416 2.883379 3.581027 3.140276 15 H 4.074959 5.005245 4.127694 3.486805 2.361159 16 H 3.517073 4.196902 4.006468 2.812402 2.335086 6 7 8 9 10 6 H 0.000000 7 H 2.446608 0.000000 8 H 3.058278 1.782013 0.000000 9 C 3.274126 4.074973 3.517048 0.000000 10 H 4.059325 5.005270 4.196865 1.074348 0.000000 11 H 2.883056 4.127726 4.006425 1.071961 1.812569 12 C 3.580878 3.486834 2.812510 1.340852 2.109322 13 C 3.140106 2.361127 2.335128 2.424528 3.406771 14 H 4.434880 4.044328 2.959769 2.088940 2.429184 15 H 4.044214 2.621605 2.564983 3.356845 4.249840 16 H 2.959506 2.564888 3.138301 2.703714 3.767260 11 12 13 14 15 11 H 0.000000 12 C 2.108428 0.000000 13 C 2.706355 1.448688 0.000000 14 H 3.049669 1.075725 2.164310 0.000000 15 H 3.737486 2.149031 1.079764 2.446542 0.000000 16 H 2.554322 2.142226 1.079615 3.058261 1.782006 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5806506 4.0203082 2.4626637 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6829932766 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.634772317 A.U. after 11 cycles Convg = 0.3007D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032303637 0.000703535 -0.006682822 2 1 -0.001610455 -0.000113906 -0.000305876 3 1 0.000701065 0.000258912 0.001109044 4 6 0.000287987 -0.004819727 0.001657285 5 6 0.031971041 0.004314004 0.005642749 6 1 -0.000454683 -0.000115246 -0.000085943 7 1 0.000590210 -0.000347059 -0.000247327 8 1 0.000024045 0.000119148 0.000536772 9 6 0.032307053 0.000712898 0.006687071 10 1 0.001610270 -0.000113622 0.000306782 11 1 -0.000700239 0.000260101 -0.001107472 12 6 -0.000294800 -0.004818895 -0.001668915 13 6 -0.031965702 0.004303864 -0.005631387 14 1 0.000451519 -0.000115291 0.000083558 15 1 -0.000590875 -0.000346684 0.000246824 16 1 -0.000022798 0.000117970 -0.000540344 ------------------------------------------------------------------- Cartesian Forces: Max 0.032307053 RMS 0.009558525 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 1.25678 # 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 -1.091692 -1.196488 -0.275604 2 1 0 -1.333984 -2.130246 0.196624 3 1 0 -0.775965 -1.265851 -1.297118 4 6 0 -1.412058 -0.027150 0.280829 5 6 0 -0.862693 1.223379 -0.238370 6 1 0 -1.816254 -0.009930 1.277549 7 1 0 -1.291467 2.118756 0.188293 8 1 0 -0.847819 1.286378 -1.316925 9 6 0 1.091866 -1.196322 0.275608 10 1 0 1.334394 -2.130019 -0.196626 11 1 0 0.776040 -1.265792 1.297082 12 6 0 1.412115 -0.026916 -0.280757 13 6 0 0.862458 1.223555 0.238302 14 1 0 1.816495 -0.009642 -1.277400 15 1 0 1.291099 2.118966 -0.188426 16 1 0 0.847506 1.286669 1.316842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074062 0.000000 3 H 1.071441 1.813788 0.000000 4 C 1.334017 2.106229 2.104498 0.000000 5 C 2.430964 3.414402 2.706425 1.461231 0.000000 6 H 2.084513 2.428317 3.047696 1.075695 2.174475 7 H 3.353499 4.249224 3.731991 2.151284 1.080550 8 H 2.703414 3.768356 2.553317 2.143954 1.080495 9 C 2.252057 2.600615 2.442764 2.763445 3.152686 10 H 2.600695 2.697200 2.532091 3.491851 4.009266 11 H 2.442656 2.531895 3.023011 2.711970 3.352467 12 C 2.763508 3.491840 2.712129 2.879467 2.596109 13 C 3.152683 4.009249 3.352475 2.596054 1.789794 14 H 3.296930 4.073723 2.880850 3.584960 3.126974 15 H 4.083813 5.009504 4.118123 3.483256 2.333106 16 H 3.530218 4.205841 3.997975 2.811596 2.312460 6 7 8 9 10 6 H 0.000000 7 H 2.448098 0.000000 8 H 3.057707 1.776333 0.000000 9 C 3.296752 4.083828 3.530204 0.000000 10 H 4.073641 5.009531 4.205816 1.074064 0.000000 11 H 2.880549 4.118152 3.997940 1.071439 1.813783 12 C 3.584825 3.483285 2.811705 1.334021 2.106220 13 C 3.126822 2.333084 2.312515 2.431013 3.414431 14 H 4.441242 4.042000 2.963072 2.084497 2.428269 15 H 4.041896 2.609897 2.557671 3.353529 4.249213 16 H 2.962825 2.557577 3.132228 2.703540 3.768475 11 12 13 14 15 11 H 0.000000 12 C 2.104515 0.000000 13 C 2.706535 1.461239 0.000000 14 H 3.047691 1.075695 2.174468 0.000000 15 H 3.732105 2.151274 1.080551 2.448035 0.000000 16 H 2.553538 2.143971 1.080489 3.057688 1.776324 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5758168 4.0114083 2.4574233 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6373980863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.640926320 A.U. after 11 cycles Convg = 0.2400D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032980866 0.000232936 -0.007038352 2 1 -0.002339173 -0.000200695 -0.000476576 3 1 0.000402734 0.000142293 0.000989505 4 6 0.000517405 -0.003509839 0.001865754 5 6 0.031380466 0.003477471 0.006054320 6 1 -0.000569911 0.000031747 -0.000121067 7 1 0.000832292 -0.000251493 -0.000155667 8 1 0.000393942 0.000076987 0.000500205 9 6 0.032983043 0.000241381 0.007043172 10 1 0.002339027 -0.000200023 0.000477609 11 1 -0.000401423 0.000143432 -0.000989451 12 6 -0.000523517 -0.003509520 -0.001875152 13 6 -0.031377253 0.003468632 -0.006054623 14 1 0.000567255 0.000032126 0.000119051 15 1 -0.000832903 -0.000251582 0.000156221 16 1 -0.000391118 0.000076147 -0.000494949 ------------------------------------------------------------------- Cartesian Forces: Max 0.032983043 RMS 0.009564048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 1.57094 # 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 -1.115453 -1.196520 -0.280279 2 1 0 -1.356213 -2.130719 0.191511 3 1 0 -0.772678 -1.264867 -1.292652 4 6 0 -1.411641 -0.029415 0.282186 5 6 0 -0.840760 1.225636 -0.234022 6 1 0 -1.821703 -0.009114 1.276452 7 1 0 -1.283497 2.117470 0.187439 8 1 0 -0.843461 1.286816 -1.313496 9 6 0 1.115629 -1.196349 0.280287 10 1 0 1.356623 -2.130488 -0.191506 11 1 0 0.772764 -1.264799 1.292619 12 6 0 1.411693 -0.029180 -0.282120 13 6 0 0.840527 1.225805 0.233956 14 1 0 1.821917 -0.008823 -1.276317 15 1 0 1.283122 2.117680 -0.187569 16 1 0 0.843182 1.287097 1.313429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073908 0.000000 3 H 1.071011 1.814650 0.000000 4 C 1.328996 2.103990 2.101126 0.000000 5 C 2.438121 3.422264 2.707016 1.472253 0.000000 6 H 2.081378 2.427959 3.045926 1.075698 2.183664 7 H 3.351050 4.248814 3.727172 2.152792 1.081210 8 H 2.703419 3.769285 2.552750 2.145110 1.081210 9 C 2.300426 2.644037 2.458563 2.783672 3.155626 10 H 2.644113 2.739741 2.548675 3.507446 4.011716 11 H 2.458461 2.548489 3.011978 2.705323 3.337117 12 C 2.783730 3.507435 2.705471 2.879177 2.578841 13 C 3.155623 4.011698 3.337126 2.578792 1.745202 14 H 3.321273 4.093589 2.882678 3.589603 3.114501 15 H 4.092149 5.015843 4.109640 3.477418 2.304077 16 H 3.541823 4.216338 3.989383 2.807293 2.287802 6 7 8 9 10 6 H 0.000000 7 H 2.449077 0.000000 8 H 3.056832 1.770996 0.000000 9 C 3.321113 4.092166 3.541791 0.000000 10 H 4.093517 5.015873 4.216301 1.073910 0.000000 11 H 2.882406 4.109668 3.989330 1.071008 1.814645 12 C 3.589485 3.477448 2.807366 1.328999 2.103982 13 C 3.114369 2.304063 2.287826 2.438167 3.422291 14 H 4.448887 4.038230 2.963832 2.081364 2.427916 15 H 4.038137 2.593870 2.545663 3.351079 4.248806 16 H 2.963637 2.545611 3.121778 2.703537 3.769395 11 12 13 14 15 11 H 0.000000 12 C 2.101139 0.000000 13 C 2.707114 1.472261 0.000000 14 H 3.045920 1.075698 2.183657 0.000000 15 H 3.727276 2.152784 1.081210 2.449018 0.000000 16 H 2.552952 2.145126 1.081215 3.056815 1.770992 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5713685 3.9984709 2.4508087 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5758503044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.646938323 A.U. after 11 cycles Convg = 0.1859D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032033850 0.000025242 -0.006896180 2 1 -0.002964481 -0.000217509 -0.000628554 3 1 0.000055176 -0.000009346 0.000797886 4 6 0.000664470 -0.002206819 0.001882824 5 6 0.028281903 0.002329294 0.005827775 6 1 -0.000641646 0.000189507 -0.000166016 7 1 0.000951332 -0.000132773 -0.000065712 8 1 0.000652220 0.000021245 0.000402827 9 6 0.032036434 0.000033560 0.006899190 10 1 0.002964247 -0.000216848 0.000629477 11 1 -0.000054476 -0.000008352 -0.000796729 12 6 -0.000670991 -0.002206333 -0.001891850 13 6 -0.028276993 0.002321956 -0.005819944 14 1 0.000639726 0.000189649 0.000164193 15 1 -0.000951521 -0.000132824 0.000065769 16 1 -0.000651551 0.000020348 -0.000404956 ------------------------------------------------------------------- Cartesian Forces: Max 0.032036434 RMS 0.008975935 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 1.88508 # 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 -1.139874 -1.196762 -0.285173 2 1 0 -1.385455 -2.130700 0.184622 3 1 0 -0.772570 -1.265015 -1.288578 4 6 0 -1.411149 -0.030784 0.283625 5 6 0 -0.820345 1.227176 -0.229806 6 1 0 -1.828146 -0.006926 1.274955 7 1 0 -1.274051 2.116405 0.186922 8 1 0 -0.836918 1.286662 -1.309819 9 6 0 1.140052 -1.196584 0.285183 10 1 0 1.385864 -2.130464 -0.184608 11 1 0 0.772661 -1.264937 1.288547 12 6 0 1.411196 -0.030549 -0.283565 13 6 0 0.820116 1.227341 0.229744 14 1 0 1.828342 -0.006632 -1.274832 15 1 0 1.273676 2.116614 -0.187050 16 1 0 0.836639 1.286935 1.309747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073898 0.000000 3 H 1.070697 1.815311 0.000000 4 C 1.325377 2.102405 2.098316 0.000000 5 C 2.445535 3.430223 2.708191 1.481596 0.000000 6 H 2.079285 2.428006 3.044459 1.075729 2.191570 7 H 3.349321 4.248566 3.723249 2.153734 1.081776 8 H 2.703530 3.769961 2.552577 2.145803 1.081777 9 C 2.350185 2.694600 2.477807 2.804945 3.159586 10 H 2.694674 2.795807 2.574216 3.528622 4.017854 11 H 2.477708 2.574036 3.004881 2.702227 3.324710 12 C 2.804999 3.528610 2.702368 2.878774 2.562136 13 C 3.159585 4.017837 3.324724 2.562094 1.703614 14 H 3.347557 4.119485 2.889370 3.594951 3.103209 15 H 4.100403 5.024817 4.103157 3.470034 2.275489 16 H 3.552341 4.228929 3.981620 2.800333 2.262607 6 7 8 9 10 6 H 0.000000 7 H 2.449361 0.000000 8 H 3.055644 1.766293 0.000000 9 C 3.347406 4.100420 3.552316 0.000000 10 H 4.119417 5.024846 4.228901 1.073899 0.000000 11 H 2.889113 4.103180 3.981571 1.070695 1.815308 12 C 3.594841 3.470061 2.800403 1.325380 2.102398 13 C 3.103091 2.275479 2.262639 2.445576 3.430249 14 H 4.457725 4.033467 2.962675 2.079272 2.427969 15 H 4.033383 2.575028 2.530619 3.349349 4.248560 16 H 2.962493 2.530567 3.108524 2.703638 3.770061 11 12 13 14 15 11 H 0.000000 12 C 2.098328 0.000000 13 C 2.708277 1.481603 0.000000 14 H 3.044455 1.075728 2.191565 0.000000 15 H 3.723344 2.153726 1.081776 2.449305 0.000000 16 H 2.552762 2.145816 1.081772 3.055624 1.766287 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5680071 3.9796481 2.4423996 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4850744322 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.652518045 A.U. after 11 cycles Convg = 0.1617D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030121377 0.000054516 -0.006376002 2 1 -0.003398283 -0.000138100 -0.000745127 3 1 -0.000279915 -0.000162844 0.000587225 4 6 0.000610362 -0.001142838 0.001735532 5 6 0.023423366 0.001144147 0.005016429 6 1 -0.000669503 0.000324448 -0.000212132 7 1 0.000923537 -0.000038796 -0.000013263 8 1 0.000743368 -0.000042003 0.000265273 9 6 0.030122989 0.000062076 0.006379408 10 1 0.003398028 -0.000137323 0.000745979 11 1 0.000280945 -0.000161943 -0.000587070 12 6 -0.000615770 -0.001142574 -0.001742936 13 6 -0.023420238 0.001138162 -0.005016209 14 1 0.000667759 0.000324751 0.000210672 15 1 -0.000923677 -0.000038976 0.000013840 16 1 -0.000741593 -0.000042702 -0.000261618 ------------------------------------------------------------------- Cartesian Forces: Max 0.030122989 RMS 0.008016711 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 2.19917 # 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 -1.165273 -1.196994 -0.290220 2 1 0 -1.421956 -2.129801 0.176133 3 1 0 -0.775964 -1.266499 -1.285000 4 6 0 -1.410756 -0.031421 0.285067 5 6 0 -0.802290 1.227944 -0.226053 6 1 0 -1.835546 -0.003320 1.273021 7 1 0 -1.264208 2.115497 0.186431 8 1 0 -0.829310 1.285758 -1.306392 9 6 0 1.165452 -1.196810 0.290233 10 1 0 1.422363 -2.129559 -0.176112 11 1 0 0.776065 -1.266412 1.284972 12 6 0 1.410799 -0.031185 -0.285015 13 6 0 0.802064 1.228104 0.225994 14 1 0 1.835720 -0.003024 -1.272910 15 1 0 1.263831 2.115705 -0.186555 16 1 0 0.829058 1.286021 1.306331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074011 0.000000 3 H 1.070505 1.815904 0.000000 4 C 1.322792 2.101236 2.096065 0.000000 5 C 2.452794 3.438051 2.710038 1.489119 0.000000 6 H 2.077942 2.428196 3.043322 1.075774 2.197920 7 H 3.348071 4.248240 3.720401 2.154173 1.082248 8 H 2.703615 3.770299 2.552905 2.146109 1.082222 9 C 2.401916 2.752848 2.501061 2.827544 3.165121 10 H 2.752918 2.866048 2.609051 3.555480 4.027953 11 H 2.500968 2.608881 3.002258 2.703183 3.316054 12 C 2.827593 3.555468 2.703313 2.878570 2.546890 13 C 3.165120 4.027937 3.316069 2.546853 1.666823 14 H 3.375975 4.151550 2.901277 3.601070 3.093588 15 H 4.109168 5.036796 4.099591 3.462079 2.249119 16 H 3.562540 4.244084 3.975733 2.792024 2.238944 6 7 8 9 10 6 H 0.000000 7 H 2.448773 0.000000 8 H 3.054113 1.762420 0.000000 9 C 3.375837 4.109184 3.562503 0.000000 10 H 4.151488 5.036824 4.244050 1.074013 0.000000 11 H 2.901044 4.099611 3.975672 1.070502 1.815900 12 C 3.600973 3.462104 2.792067 1.322794 2.101230 13 C 3.093486 2.249113 2.238953 2.452831 3.438075 14 H 4.467657 4.028320 2.960484 2.077931 2.428164 15 H 4.028246 2.555406 2.514773 3.348098 4.248236 16 H 2.960342 2.514750 3.094593 2.703713 3.770390 11 12 13 14 15 11 H 0.000000 12 C 2.096076 0.000000 13 C 2.710114 1.489126 0.000000 14 H 3.043317 1.075773 2.197916 0.000000 15 H 3.720487 2.154166 1.082248 2.448721 0.000000 16 H 2.553073 2.146121 1.082225 3.054094 1.762416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5663595 3.9526684 2.4315903 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3428161871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.657499867 A.U. after 11 cycles Convg = 0.1699D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027688518 0.000215683 -0.005603477 2 1 -0.003593811 0.000030870 -0.000817687 3 1 -0.000570425 -0.000292049 0.000391086 4 6 0.000260462 -0.000388092 0.001471781 5 6 0.017666221 0.000103264 0.003799076 6 1 -0.000658294 0.000416663 -0.000248913 7 1 0.000758163 0.000018218 -0.000006301 8 1 0.000683426 -0.000106531 0.000117839 9 6 0.027690484 0.000222884 0.005605235 10 1 0.003593443 0.000031743 0.000818438 11 1 0.000570875 -0.000291245 -0.000390009 12 6 -0.000265717 -0.000387822 -0.001478492 13 6 -0.017661629 0.000098780 -0.003792988 14 1 0.000657030 0.000416730 0.000247544 15 1 -0.000758146 0.000018079 0.000006477 16 1 -0.000683564 -0.000107176 -0.000119607 ------------------------------------------------------------------- Cartesian Forces: Max 0.027690484 RMS 0.006900721 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 = 0.31398 NET REACTION COORDINATE UP TO THIS POINT = 2.51315 # 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 -1.191839 -1.197040 -0.295317 2 1 0 -1.465291 -2.127604 0.166419 3 1 0 -0.783173 -1.269403 -1.282002 4 6 0 -1.410788 -0.031478 0.286426 5 6 0 -0.787516 1.227917 -0.223117 6 1 0 -1.843828 0.001621 1.270682 7 1 0 -1.255311 2.114637 0.185564 8 1 0 -0.821829 1.283929 -1.303678 9 6 0 1.192019 -1.196849 0.295332 10 1 0 1.465695 -2.127354 -0.166390 11 1 0 0.783278 -1.269306 1.281978 12 6 0 1.410827 -0.031242 -0.286379 13 6 0 0.787294 1.228073 0.223061 14 1 0 1.843989 0.001920 -1.270580 15 1 0 1.254937 2.114844 -0.185684 16 1 0 0.821572 1.284185 1.303613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074209 0.000000 3 H 1.070416 1.816512 0.000000 4 C 1.320946 2.100266 2.094355 0.000000 5 C 2.459493 3.445379 2.712538 1.494716 0.000000 6 H 2.077073 2.428227 3.042480 1.075816 2.202506 7 H 3.347011 4.247477 3.718654 2.154101 1.082647 8 H 2.703499 3.770117 2.553717 2.146065 1.082556 9 C 2.455940 2.818549 2.528760 2.851801 3.172827 10 H 2.818615 2.949820 2.652937 3.587742 4.042032 11 H 2.528669 2.652774 3.004623 2.708739 3.311922 12 C 2.851847 3.587731 2.708863 2.879169 2.534204 13 C 3.172830 4.042018 3.311942 2.534175 1.636795 14 H 3.406595 4.189411 2.918624 3.608178 3.086270 15 H 4.119139 5.051928 4.099869 3.454804 2.227028 16 H 3.573076 4.261837 3.972583 2.783714 2.218836 6 7 8 9 10 6 H 0.000000 7 H 2.447175 0.000000 8 H 3.052233 1.759495 0.000000 9 C 3.406464 4.119152 3.573049 0.000000 10 H 4.189350 5.051954 4.261813 1.074210 0.000000 11 H 2.918402 4.099883 3.972530 1.070415 1.816510 12 C 3.608087 3.454825 2.783761 1.320949 2.100261 13 C 3.086177 2.227024 2.218857 2.459526 3.445401 14 H 4.478616 4.023629 2.958248 2.077063 2.428199 15 H 4.023562 2.537552 2.500657 3.347035 4.247474 16 H 2.958109 2.500625 3.082001 2.703588 3.770199 11 12 13 14 15 11 H 0.000000 12 C 2.094365 0.000000 13 C 2.712604 1.494723 0.000000 14 H 3.042478 1.075816 2.202503 0.000000 15 H 3.718731 2.154095 1.082648 2.447126 0.000000 16 H 2.553870 2.146076 1.082550 3.052213 1.759490 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5669543 3.9153943 2.4177307 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1214259870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.661837392 A.U. after 11 cycles Convg = 0.1844D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025027523 0.000389363 -0.004686379 2 1 -0.003542986 0.000255864 -0.000843001 3 1 -0.000797187 -0.000378613 0.000217982 4 6 -0.000401702 0.000072744 0.001143146 5 6 0.012058218 -0.000665817 0.002470920 6 1 -0.000618724 0.000458366 -0.000263213 7 1 0.000525093 0.000031172 -0.000039875 8 1 0.000531849 -0.000165232 -0.000016696 9 6 0.025028277 0.000395545 0.004689041 10 1 0.003542592 0.000256668 0.000843604 11 1 0.000798165 -0.000377892 -0.000218121 12 6 0.000398116 0.000073096 -0.001148386 13 6 -0.012056205 -0.000669198 -0.002472601 14 1 0.000617387 0.000458585 0.000262280 15 1 -0.000525074 0.000031095 0.000040532 16 1 -0.000530296 -0.000165744 0.000020767 ------------------------------------------------------------------- Cartesian Forces: Max 0.025028277 RMS 0.005835732 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 = 0.31384 NET REACTION COORDINATE UP TO THIS POINT = 2.82699 # 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 -1.219404 -1.196779 -0.300296 2 1 0 -1.513765 -2.123830 0.156131 3 1 0 -0.794322 -1.273634 -1.279645 4 6 0 -1.411683 -0.031114 0.287600 5 6 0 -0.776524 1.227142 -0.221232 6 1 0 -1.852775 0.007648 1.268090 7 1 0 -1.248419 2.113715 0.183946 8 1 0 -0.815444 1.281050 -1.302013 9 6 0 1.219585 -1.196581 0.300314 10 1 0 1.514164 -2.123572 -0.156095 11 1 0 0.794439 -1.273528 1.279624 12 6 0 1.411718 -0.030877 -0.287560 13 6 0 0.776304 1.227295 0.221179 14 1 0 1.852915 0.007949 -1.267999 15 1 0 1.248044 2.113922 -0.184060 16 1 0 0.815214 1.281295 1.301961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074428 0.000000 3 H 1.070386 1.817108 0.000000 4 C 1.319610 2.099325 2.093143 0.000000 5 C 2.465317 3.451802 2.715591 1.498514 0.000000 6 H 2.076448 2.427875 3.041868 1.075837 2.205349 7 H 3.345849 4.245935 3.717854 2.153529 1.082989 8 H 2.703010 3.769223 2.554870 2.145727 1.082824 9 C 2.511852 2.889945 2.560865 2.877854 3.182907 10 H 2.890006 3.043984 2.704416 3.624338 4.059406 11 H 2.560782 2.704266 3.012312 2.719316 3.312680 12 C 2.877897 3.624329 2.719429 2.881388 2.524958 13 C 3.182910 4.059394 3.312700 2.524933 1.614621 14 H 3.439035 4.231685 2.941166 3.616492 3.081575 15 H 4.130685 5.069700 4.104523 3.449317 2.210574 16 H 3.584376 4.281582 3.972778 2.776763 2.203788 6 7 8 9 10 6 H 0.000000 7 H 2.444613 0.000000 8 H 3.050089 1.757519 0.000000 9 C 3.438917 4.130696 3.584335 0.000000 10 H 4.231628 5.069723 4.281548 1.074429 0.000000 11 H 2.940967 4.104534 3.972713 1.070383 1.817104 12 C 3.616413 3.449337 2.776783 1.319612 2.099321 13 C 3.081495 2.210572 2.203785 2.465346 3.451822 14 H 4.490422 4.020034 2.956702 2.076440 2.427851 15 H 4.019976 2.523442 2.490277 3.345872 4.245934 16 H 2.956601 2.490274 3.072414 2.703088 3.769294 11 12 13 14 15 11 H 0.000000 12 C 2.093151 0.000000 13 C 2.715649 1.498520 0.000000 14 H 3.041865 1.075837 2.205345 0.000000 15 H 3.717923 2.153524 1.082990 2.444569 0.000000 16 H 2.555006 2.145737 1.082830 3.050071 1.757518 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5700916 3.8672747 2.4005924 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8032818765 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.665583831 A.U. after 11 cycles Convg = 0.1814D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022367240 0.000473808 -0.003721693 2 1 -0.003290606 0.000480696 -0.000819887 3 1 -0.000940736 -0.000407457 0.000052151 4 6 -0.001256511 0.000328830 0.000805680 5 6 0.007560350 -0.001131653 0.001328584 6 1 -0.000567464 0.000452289 -0.000246310 7 1 0.000313351 0.000010492 -0.000097368 8 1 0.000374321 -0.000209457 -0.000097859 9 6 0.022368906 0.000479931 0.003722026 10 1 0.003290131 0.000481439 0.000820336 11 1 0.000940755 -0.000406797 -0.000050733 12 6 0.001252857 0.000329049 -0.000810284 13 6 -0.007556117 -0.001133844 -0.001322191 14 1 0.000566617 0.000452196 0.000245352 15 1 -0.000313301 0.000010422 0.000097449 16 1 -0.000375314 -0.000209943 0.000094748 ------------------------------------------------------------------- Cartesian Forces: Max 0.022368906 RMS 0.004960613 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 = 0.31379 NET REACTION COORDINATE UP TO THIS POINT = 3.14078 # 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 -1.247544 -1.196183 -0.304970 2 1 0 -1.564848 -2.118492 0.145995 3 1 0 -0.809103 -1.278829 -1.277971 4 6 0 -1.413828 -0.030463 0.288514 5 6 0 -0.768935 1.225730 -0.220363 6 1 0 -1.862147 0.014390 1.265457 7 1 0 -1.243723 2.112683 0.181370 8 1 0 -0.810353 1.277139 -1.301392 9 6 0 1.247726 -1.195977 0.304989 10 1 0 1.565242 -2.118225 -0.145953 11 1 0 0.809221 -1.278712 1.277954 12 6 0 1.413860 -0.030226 -0.288478 13 6 0 0.768719 1.225880 0.220313 14 1 0 1.862280 0.014693 -1.265372 15 1 0 1.243353 2.112890 -0.181479 16 1 0 0.810101 1.277378 1.301331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074572 0.000000 3 H 1.070417 1.817653 0.000000 4 C 1.318627 2.098329 2.092364 0.000000 5 C 2.470200 3.457096 2.719000 1.500955 0.000000 6 H 2.075925 2.427091 3.041438 1.075834 2.206834 7 H 3.344419 4.243491 3.717651 2.152555 1.083282 8 H 2.702095 3.767559 2.556076 2.145183 1.083043 9 C 2.568740 2.964268 2.596763 2.905609 3.194931 10 H 2.964324 3.143676 2.761081 3.663655 4.078720 11 H 2.596679 2.760935 3.025182 2.734787 3.317795 12 C 2.905650 3.663648 2.734898 2.885955 2.519258 13 C 3.194938 4.078711 3.317822 2.519238 1.599555 14 H 3.472694 4.276405 2.968105 3.626222 3.079277 15 H 4.143644 5.088991 4.113226 3.446080 2.199516 16 H 3.596194 4.301990 3.976030 2.771662 2.193530 6 7 8 9 10 6 H 0.000000 7 H 2.441419 0.000000 8 H 3.047871 1.756282 0.000000 9 C 3.472578 4.143650 3.596173 0.000000 10 H 4.276344 5.089009 4.301975 1.074572 0.000000 11 H 2.967907 4.113228 3.975981 1.070418 1.817653 12 C 3.626144 3.446095 2.771700 1.318628 2.098325 13 C 3.079202 2.199514 2.193555 2.470225 3.457114 14 H 4.502938 4.017697 2.956017 2.075917 2.427070 15 H 4.017643 2.513406 2.484028 3.344439 4.243490 16 H 2.955898 2.483997 3.065948 2.702166 3.767624 11 12 13 14 15 11 H 0.000000 12 C 2.092371 0.000000 13 C 2.719049 1.500959 0.000000 14 H 3.041437 1.075835 2.206833 0.000000 15 H 3.717712 2.152549 1.083283 2.441378 0.000000 16 H 2.556197 2.145192 1.083035 3.047855 1.756278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5757795 3.8100462 2.3806021 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3949371951 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.668838168 A.U. after 10 cycles Convg = 0.9542D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019848589 0.000478662 -0.002831309 2 1 -0.002931327 0.000630012 -0.000745716 3 1 -0.001008210 -0.000381769 -0.000090632 4 6 -0.002081997 0.000477067 0.000499949 5 6 0.004540166 -0.001367467 0.000501013 6 1 -0.000519424 0.000415172 -0.000202186 7 1 0.000180528 -0.000019823 -0.000157961 8 1 0.000256221 -0.000234071 -0.000129355 9 6 0.019847919 0.000483052 0.002834593 10 1 0.002930933 0.000630575 0.000746044 11 1 0.001009621 -0.000381164 0.000089388 12 6 0.002080816 0.000477995 -0.000503584 13 6 -0.004540296 -0.001369261 -0.000506467 14 1 0.000518025 0.000415426 0.000202012 15 1 -0.000180557 -0.000019860 0.000158791 16 1 -0.000253827 -0.000234547 0.000135419 ------------------------------------------------------------------- Cartesian Forces: Max 0.019848589 RMS 0.004287368 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 = 0.31389 NET REACTION COORDINATE UP TO THIS POINT = 3.45467 # 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 -1.275888 -1.195300 -0.309208 2 1 0 -1.616502 -2.111865 0.136508 3 1 0 -0.826977 -1.284479 -1.276941 4 6 0 -1.417387 -0.029597 0.289146 5 6 0 -0.763766 1.223791 -0.220327 6 1 0 -1.871818 0.021569 1.262945 7 1 0 -1.240524 2.111589 0.177776 8 1 0 -0.806195 1.272305 -1.301633 9 6 0 1.276070 -1.195087 0.309231 10 1 0 1.616889 -2.111588 -0.136461 11 1 0 0.827113 -1.284354 1.276928 12 6 0 1.417416 -0.029359 -0.289116 13 6 0 0.763550 1.223939 0.220278 14 1 0 1.871926 0.021874 -1.262874 15 1 0 1.240151 2.111798 -0.177878 16 1 0 0.805989 1.272531 1.301591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074603 0.000000 3 H 1.070505 1.818173 0.000000 4 C 1.317920 2.097328 2.091875 0.000000 5 C 2.474301 3.461371 2.722471 1.502585 0.000000 6 H 2.075468 2.426023 3.041131 1.075830 2.207535 7 H 3.342741 4.240357 3.717594 2.151362 1.083499 8 H 2.700849 3.765295 2.556987 2.144546 1.083225 9 C 2.625824 3.039291 2.635666 2.934873 3.208166 10 H 3.039340 3.244894 2.820866 3.704411 4.098695 11 H 2.635597 2.820743 3.042739 2.754616 3.326177 12 C 2.934912 3.704409 2.754710 2.893181 2.516480 13 C 3.208173 4.098689 3.326199 2.516462 1.589599 14 H 3.507095 4.322064 2.998471 3.637443 3.078698 15 H 4.157474 5.108681 4.125003 3.444733 2.192268 16 H 3.608195 4.322038 3.981671 2.768389 2.186947 6 7 8 9 10 6 H 0.000000 7 H 2.438095 0.000000 8 H 3.045808 1.755474 0.000000 9 C 3.506997 4.157479 3.608148 0.000000 10 H 4.322011 5.108697 4.322001 1.074604 0.000000 11 H 2.998310 4.125007 3.981604 1.070499 1.818167 12 C 3.637382 3.444748 2.768387 1.317922 2.097325 13 C 3.078638 2.192269 2.186927 2.474323 3.461385 14 H 4.516125 4.016183 2.955912 2.075464 2.426006 15 H 4.016139 2.506040 2.480949 3.342761 4.240357 16 H 2.955850 2.480966 3.062011 2.700906 3.765344 11 12 13 14 15 11 H 0.000000 12 C 2.091880 0.000000 13 C 2.722514 1.502590 0.000000 14 H 3.041127 1.075830 2.207532 0.000000 15 H 3.717647 2.151359 1.083499 2.438060 0.000000 16 H 2.557091 2.144553 1.083236 3.045792 1.755475 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5837805 3.7465543 2.3585359 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9188087837 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.671690187 A.U. after 10 cycles Convg = 0.8822D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017554773 0.000485086 -0.002076263 2 1 -0.002540728 0.000680626 -0.000633314 3 1 -0.001010353 -0.000329246 -0.000199604 4 6 -0.002705184 0.000561355 0.000247161 5 6 0.002745238 -0.001498643 -0.000034297 6 1 -0.000474697 0.000369763 -0.000152548 7 1 0.000105400 -0.000028977 -0.000202688 8 1 0.000193074 -0.000242484 -0.000127774 9 6 0.017557420 0.000490955 0.002073702 10 1 0.002540316 0.000680944 0.000633418 11 1 0.001009096 -0.000328690 0.000202742 12 6 0.002702037 0.000561154 -0.000249953 13 6 -0.002740324 -0.001499593 0.000045015 14 1 0.000474394 0.000369382 0.000151627 15 1 -0.000105172 -0.000028892 0.000202356 16 1 -0.000195743 -0.000242742 0.000120420 ------------------------------------------------------------------- Cartesian Forces: Max 0.017557420 RMS 0.003759740 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 3.76872 # 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 -1.304267 -1.194163 -0.312955 2 1 0 -1.667377 -2.104301 0.127997 3 1 0 -0.847303 -1.290202 -1.276460 4 6 0 -1.422308 -0.028554 0.289509 5 6 0 -0.760130 1.221391 -0.220944 6 1 0 -1.881738 0.029055 1.260618 7 1 0 -1.238201 2.110508 0.173134 8 1 0 -0.802380 1.266649 -1.302511 9 6 0 1.304450 -1.193943 0.312976 10 1 0 1.667760 -2.104015 -0.127945 11 1 0 0.847423 -1.290063 1.276451 12 6 0 1.422335 -0.028315 -0.289481 13 6 0 0.759920 1.221538 0.220898 14 1 0 1.881854 0.029359 -1.260546 15 1 0 1.237839 2.110714 -0.173231 16 1 0 0.802116 1.266876 1.302447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074540 0.000000 3 H 1.070692 1.818729 0.000000 4 C 1.317399 2.096395 2.091565 0.000000 5 C 2.477792 3.464835 2.725768 1.503797 0.000000 6 H 2.075058 2.424869 3.040931 1.075848 2.207871 7 H 3.340882 4.236843 3.717384 2.150121 1.083687 8 H 2.699391 3.762695 2.557378 2.143919 1.083338 9 C 2.682759 3.113635 2.676866 2.965450 3.222018 10 H 3.113680 3.344942 2.882172 3.745708 4.118449 11 H 2.676785 2.882039 3.064221 2.777975 3.336738 12 C 2.965487 3.745707 2.778082 2.902969 2.515873 13 C 3.222030 4.118447 3.336777 2.515861 1.582965 14 H 3.542076 4.367791 3.031467 3.650139 3.079252 15 H 4.171815 5.128096 4.138981 3.444849 2.187477 16 H 3.619818 4.340801 3.988732 2.766269 2.182521 6 7 8 9 10 6 H 0.000000 7 H 2.434996 0.000000 8 H 3.044057 1.754869 0.000000 9 C 3.541969 4.171812 3.619813 0.000000 10 H 4.367726 5.128105 4.340804 1.074540 0.000000 11 H 3.031278 4.138963 3.988694 1.070699 1.818735 12 C 3.650068 3.444855 2.766319 1.317398 2.096392 13 C 3.079187 2.187472 2.182566 2.477809 3.464848 14 H 4.530000 4.015141 2.955970 2.075051 2.424853 15 H 4.015095 2.500148 2.479963 3.340897 4.236842 16 H 2.955845 2.479910 3.059447 2.699448 3.762747 11 12 13 14 15 11 H 0.000000 12 C 2.091572 0.000000 13 C 2.725801 1.503800 0.000000 14 H 3.040934 1.075850 2.207873 0.000000 15 H 3.717431 2.150116 1.083688 2.434964 0.000000 16 H 2.557473 2.143927 1.083320 3.044046 1.754863 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5939297 3.6792826 2.3351014 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3989263949 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.674202201 A.U. after 10 cycles Convg = 0.8182D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015464860 0.000494810 -0.001514237 2 1 -0.002175718 0.000652922 -0.000505314 3 1 -0.000988110 -0.000270520 -0.000242184 4 6 -0.003073162 0.000642527 0.000065380 5 6 0.001762731 -0.001572595 -0.000360532 6 1 -0.000424090 0.000328923 -0.000113531 7 1 0.000081761 -0.000033487 -0.000234619 8 1 0.000158566 -0.000244082 -0.000140143 9 6 0.015460674 0.000495884 0.001522307 10 1 0.002175457 0.000653302 0.000505564 11 1 0.000991829 -0.000269982 0.000236831 12 6 0.003074847 0.000644995 -0.000068663 13 6 -0.001766146 -0.001573737 0.000346193 14 1 0.000422163 0.000329586 0.000114417 15 1 -0.000082390 -0.000033839 0.000235981 16 1 -0.000153551 -0.000244704 0.000152549 ------------------------------------------------------------------- Cartesian Forces: Max 0.015464860 RMS 0.003318032 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 4.08288 # 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 -1.332559 -1.192819 -0.316200 2 1 0 -1.716912 -2.096075 0.120630 3 1 0 -0.869771 -1.295822 -1.276391 4 6 0 -1.428389 -0.027306 0.289644 5 6 0 -0.757329 1.218553 -0.222137 6 1 0 -1.891667 0.036889 1.258537 7 1 0 -1.236043 2.109492 0.167413 8 1 0 -0.798573 1.260161 -1.304013 9 6 0 1.332743 -1.192594 0.316228 10 1 0 1.717282 -2.095781 -0.120579 11 1 0 0.869947 -1.295678 1.276387 12 6 0 1.428413 -0.027065 -0.289624 13 6 0 0.757116 1.218697 0.222091 14 1 0 1.891730 0.037196 -1.258490 15 1 0 1.235663 2.109703 -0.167503 16 1 0 0.798413 1.260366 1.303991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074438 0.000000 3 H 1.070864 1.819264 0.000000 4 C 1.317062 2.095619 2.091328 0.000000 5 C 2.480817 3.467715 2.728769 1.504794 0.000000 6 H 2.074748 2.423820 3.040765 1.075872 2.208041 7 H 3.338930 4.233227 3.716839 2.148916 1.083830 8 H 2.697782 3.759956 2.557124 2.143357 1.083461 9 C 2.739307 3.186680 2.719956 2.997073 3.236026 10 H 3.186713 3.442655 2.944263 3.787099 4.137490 11 H 2.719917 2.944189 3.089222 2.804421 3.348874 12 C 2.997108 3.787107 2.804480 2.914939 2.516662 13 C 3.236033 4.137490 3.348883 2.516648 1.578253 14 H 3.577274 4.413062 3.066455 3.663887 3.080121 15 H 4.186231 5.146774 4.154526 3.445716 2.183838 16 H 3.631003 4.358085 3.996913 2.765076 2.179713 6 7 8 9 10 6 H 0.000000 7 H 2.432299 0.000000 8 H 3.042681 1.754377 0.000000 9 C 3.577204 4.186237 3.630936 0.000000 10 H 4.413021 5.146784 4.358026 1.074438 0.000000 11 H 3.066359 4.154539 3.996840 1.070846 1.819246 12 C 3.663853 3.445735 2.765032 1.317068 2.095616 13 C 3.080087 2.183847 2.179651 2.480833 3.467723 14 H 4.544174 4.013798 2.955579 2.074750 2.423812 15 H 4.013769 2.494294 2.480220 3.338949 4.233231 16 H 2.955586 2.480290 3.058112 2.697813 3.759979 11 12 13 14 15 11 H 0.000000 12 C 2.091328 0.000000 13 C 2.728800 1.504798 0.000000 14 H 3.040756 1.075869 2.208034 0.000000 15 H 3.716878 2.148916 1.083828 2.432274 0.000000 16 H 2.557194 2.143359 1.083489 3.042663 1.754382 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6060100 3.6102666 2.3109477 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8559229624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.676417615 A.U. after 10 cycles Convg = 0.7659D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013631411 0.000560145 -0.001028094 2 1 -0.001844419 0.000588495 -0.000380795 3 1 -0.000917894 -0.000222311 -0.000289722 4 6 -0.003185444 0.000676257 -0.000087460 5 6 0.001202220 -0.001631613 -0.000564512 6 1 -0.000371333 0.000292543 -0.000079968 7 1 0.000059066 -0.000025064 -0.000255655 8 1 0.000165417 -0.000241431 -0.000125146 9 6 0.013640473 0.000569612 0.001014045 10 1 0.001844175 0.000588224 0.000380403 11 1 0.000911206 -0.000222026 0.000301248 12 6 0.003179602 0.000672917 0.000087931 13 6 -0.001194059 -0.001631766 0.000589544 14 1 0.000372605 0.000291173 0.000077783 15 1 -0.000057396 -0.000024147 0.000254100 16 1 -0.000172809 -0.000241007 0.000106298 ------------------------------------------------------------------- Cartesian Forces: Max 0.013640473 RMS 0.002941000 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 4.39709 # 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 -1.360793 -1.191243 -0.318963 2 1 0 -1.764615 -2.087403 0.114552 3 1 0 -0.893692 -1.301261 -1.276660 4 6 0 -1.435383 -0.025885 0.289559 5 6 0 -0.755098 1.215291 -0.223848 6 1 0 -1.901489 0.045012 1.256676 7 1 0 -1.234128 2.108533 0.160517 8 1 0 -0.794210 1.252855 -1.305963 9 6 0 1.360977 -1.191007 0.318981 10 1 0 1.764993 -2.087102 -0.114490 11 1 0 0.893770 -1.301099 1.276660 12 6 0 1.435407 -0.025644 -0.289532 13 6 0 0.754896 1.215438 0.223807 14 1 0 1.901620 0.045312 -1.256602 15 1 0 1.233794 2.108739 -0.160604 16 1 0 0.793884 1.253081 1.305876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074295 0.000000 3 H 1.071201 1.819890 0.000000 4 C 1.316785 2.094965 2.091186 0.000000 5 C 2.483410 3.470076 2.731421 1.505620 0.000000 6 H 2.074444 2.422885 3.040707 1.075916 2.208103 7 H 3.336836 4.229588 3.715922 2.147765 1.084015 8 H 2.696071 3.757242 2.556221 2.142888 1.083473 9 C 2.795533 3.258012 2.764373 3.029522 3.250032 10 H 3.258052 3.537032 3.006125 3.828090 4.155552 11 H 2.764260 3.005957 3.116803 2.832929 3.361920 12 C 3.029558 3.828090 2.833076 2.928614 2.518441 13 C 3.250054 4.155554 3.361996 2.518437 1.574952 14 H 3.612696 4.457557 3.102810 3.678487 3.081165 15 H 4.200815 5.164666 4.171316 3.447284 2.181270 16 H 3.641079 4.373100 4.005255 2.763744 2.177344 6 7 8 9 10 6 H 0.000000 7 H 2.430032 0.000000 8 H 3.041721 1.753932 0.000000 9 C 3.612575 4.200791 3.641117 0.000000 10 H 4.457476 5.164659 4.373149 1.074296 0.000000 11 H 3.102561 4.171248 4.005233 1.071238 1.819926 12 C 3.678400 3.447270 2.763853 1.316776 2.094964 13 C 3.081087 2.181247 2.177458 2.483419 3.470088 14 H 4.558531 4.012234 2.954335 2.074426 2.422865 15 H 4.012188 2.488726 2.481368 3.336840 4.229583 16 H 2.954131 2.481225 3.056754 2.696131 3.757301 11 12 13 14 15 11 H 0.000000 12 C 2.091199 0.000000 13 C 2.731436 1.505622 0.000000 14 H 3.040724 1.075924 2.208117 0.000000 15 H 3.715957 2.147757 1.084021 2.430006 0.000000 16 H 2.556299 2.142899 1.083425 3.041722 1.753920 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6201005 3.5407058 2.2864589 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3047466753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.678370798 A.U. after 10 cycles Convg = 0.7168D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011894936 0.000573804 -0.000765672 2 1 -0.001581617 0.000498913 -0.000269398 3 1 -0.000901448 -0.000174139 -0.000232848 4 6 -0.003130122 0.000742368 -0.000175172 5 6 0.000956076 -0.001616324 -0.000679498 6 1 -0.000309199 0.000265320 -0.000056774 7 1 0.000078190 -0.000043865 -0.000280178 8 1 0.000145683 -0.000245094 -0.000176545 9 6 0.011875761 0.000562647 0.000798898 10 1 0.001581156 0.000500222 0.000270498 11 1 0.000917213 -0.000173290 0.000208049 12 6 0.003139217 0.000752198 0.000166896 13 6 -0.000965504 -0.001617505 0.000638019 14 1 0.000304703 0.000268138 0.000060983 15 1 -0.000082688 -0.000046504 0.000283572 16 1 -0.000132485 -0.000246888 0.000209169 ------------------------------------------------------------------- Cartesian Forces: Max 0.011894936 RMS 0.002587517 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.71133 # 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 -1.388759 -1.189502 -0.321227 2 1 0 -1.811034 -2.078294 0.109727 3 1 0 -0.919736 -1.306580 -1.277139 4 6 0 -1.442988 -0.024186 0.289317 5 6 0 -0.752848 1.211594 -0.226133 6 1 0 -1.910647 0.053664 1.255177 7 1 0 -1.231622 2.107653 0.152304 8 1 0 -0.789488 1.244473 -1.308697 9 6 0 1.388943 -1.189269 0.321272 10 1 0 1.811369 -2.077985 -0.109682 11 1 0 0.920062 -1.306423 1.277145 12 6 0 1.443006 -0.023941 -0.289317 13 6 0 0.752634 1.211730 0.226089 14 1 0 1.910601 0.053983 -1.255186 15 1 0 1.231186 2.107869 -0.152389 16 1 0 0.789468 1.244636 1.308729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074239 0.000000 3 H 1.071195 1.820262 0.000000 4 C 1.316687 2.094534 2.090960 0.000000 5 C 2.485696 3.472164 2.733801 1.506364 0.000000 6 H 2.074337 2.422235 3.040525 1.075942 2.208071 7 H 3.334689 4.226072 3.714508 2.146668 1.084141 8 H 2.694152 3.754500 2.554571 2.142477 1.083683 9 C 2.851041 3.327908 2.810459 3.062397 3.263597 10 H 3.327909 3.629042 3.068707 3.868867 4.172541 11 H 2.810537 3.068801 3.147893 2.864252 3.376223 12 C 3.062424 3.868899 2.864176 2.943430 2.520379 13 C 3.263592 4.172552 3.376152 2.520365 1.571935 14 H 3.647508 4.501129 3.140449 3.692988 3.081067 15 H 4.214887 5.181484 4.189271 3.448474 2.178334 16 H 3.650542 4.386580 4.014573 2.762783 2.176150 6 7 8 9 10 6 H 0.000000 7 H 2.428224 0.000000 8 H 3.041130 1.753592 0.000000 9 C 3.647513 4.214927 3.650405 0.000000 10 H 4.501130 5.181505 4.386436 1.074235 0.000000 11 H 3.140578 4.189382 4.014500 1.071107 1.820173 12 C 3.693030 3.448530 2.762614 1.316712 2.094530 13 C 3.081104 2.178393 2.175955 2.485708 3.472159 14 H 4.572073 4.009009 2.951374 2.074372 2.422254 15 H 4.009004 2.481585 2.483067 3.334721 4.226087 16 H 2.951593 2.483329 3.056799 2.694131 3.754462 11 12 13 14 15 11 H 0.000000 12 C 2.090941 0.000000 13 C 2.733833 1.506367 0.000000 14 H 3.040489 1.075927 2.208040 0.000000 15 H 3.714533 2.146679 1.084123 2.428212 0.000000 16 H 2.554595 2.142464 1.083766 3.041094 1.753611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6359210 3.4720932 2.2622384 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7616730172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.680091345 A.U. after 10 cycles Convg = 0.6865D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010613095 0.000680003 -0.000290992 2 1 -0.001304241 0.000451789 -0.000180853 3 1 -0.000721229 -0.000155294 -0.000380831 4 6 -0.002881152 0.000682863 -0.000292359 5 6 0.000612011 -0.001617039 -0.000826800 6 1 -0.000259989 0.000228711 -0.000028406 7 1 0.000038991 -0.000041733 -0.000298927 8 1 0.000207578 -0.000236895 -0.000083275 9 6 0.010656133 0.000716460 0.000216449 10 1 0.001305479 0.000448239 0.000177829 11 1 0.000685759 -0.000156400 0.000437691 12 6 0.002860932 0.000661060 0.000308555 13 6 -0.000596626 -0.001616031 0.000902078 14 1 0.000267026 0.000222184 0.000019826 15 1 -0.000027185 -0.000034561 0.000293136 16 1 -0.000230391 -0.000233355 0.000026878 ------------------------------------------------------------------- Cartesian Forces: Max 0.010656133 RMS 0.002319345 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 5.02557 # 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 -1.416916 -1.187497 -0.323149 2 1 0 -1.854809 -2.069058 0.106357 3 1 0 -0.945404 -1.311682 -1.277938 4 6 0 -1.451018 -0.022429 0.288829 5 6 0 -0.751402 1.207577 -0.229009 6 1 0 -1.919557 0.062317 1.253772 7 1 0 -1.230183 2.106739 0.142642 8 1 0 -0.783431 1.235342 -1.311602 9 6 0 1.417098 -1.187235 0.323132 10 1 0 1.855228 -2.068743 -0.106271 11 1 0 0.945166 -1.311485 1.277937 12 6 0 1.451049 -0.022190 -0.288772 13 6 0 0.751212 1.207737 0.228969 14 1 0 1.919866 0.062587 -1.253615 15 1 0 1.230000 2.106937 -0.142708 16 1 0 0.782856 1.235625 1.311420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073953 0.000000 3 H 1.072085 1.821238 0.000000 4 C 1.316459 2.094047 2.091070 0.000000 5 C 2.487600 3.473660 2.735791 1.506829 0.000000 6 H 2.073973 2.421469 3.040789 1.076024 2.207906 7 H 3.332240 4.222411 3.712781 2.145576 1.084365 8 H 2.692303 3.752002 2.552391 2.142204 1.083423 9 C 2.906771 3.395582 2.856629 3.095809 3.277556 10 H 3.395668 3.716125 3.128816 3.908295 4.188539 11 H 2.856271 3.128318 3.179112 2.895116 3.390413 12 C 3.095860 3.908260 2.895553 2.958989 2.523230 13 C 3.277615 4.188527 3.390685 2.523233 1.570857 14 H 3.682742 4.543303 3.177889 3.707993 3.081637 15 H 4.229896 5.197789 4.208097 3.450837 2.177670 16 H 3.658187 4.396633 4.022490 2.760178 2.174317 6 7 8 9 10 6 H 0.000000 7 H 2.426832 0.000000 8 H 3.041039 1.753210 0.000000 9 C 3.682490 4.229767 3.658355 0.000000 10 H 4.543142 5.197728 4.396854 1.073966 0.000000 11 H 3.177193 4.207766 4.022448 1.072292 1.821452 12 C 3.707772 3.450718 2.760520 1.316400 2.094051 13 C 3.081431 2.177517 2.174684 2.487601 3.473695 14 H 4.585647 4.006356 2.947292 2.073876 2.421393 15 H 4.006288 2.476676 2.485939 3.332203 4.222386 16 H 2.946695 2.485399 3.055078 2.692438 3.752157 11 12 13 14 15 11 H 0.000000 12 C 2.091118 0.000000 13 C 2.735768 1.506833 0.000000 14 H 3.040866 1.076057 2.207979 0.000000 15 H 3.712812 2.145548 1.084409 2.426807 0.000000 16 H 2.552496 2.142240 1.083273 3.041087 1.753172 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6535805 3.4037426 2.2378559 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2159127175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.681604871 A.U. after 10 cycles Convg = 0.6241D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008796485 0.000614199 -0.000567389 2 1 -0.001213284 0.000294871 -0.000090152 3 1 -0.000960293 -0.000088613 0.000013988 4 6 -0.002736960 0.000778261 -0.000288742 5 6 0.000974820 -0.001458748 -0.000736290 6 1 -0.000178213 0.000224030 -0.000021953 7 1 0.000120133 -0.000093031 -0.000321584 8 1 0.000104541 -0.000257201 -0.000301829 9 6 0.008698537 0.000531331 0.000744513 10 1 0.001208050 0.000305320 0.000098357 11 1 0.001044387 -0.000084397 -0.000146322 12 6 0.002777805 0.000834351 0.000241585 13 6 -0.000991282 -0.001461789 0.000596570 14 1 0.000161902 0.000239421 0.000040645 15 1 -0.000150960 -0.000112039 0.000333207 16 1 -0.000062700 -0.000265965 0.000405395 ------------------------------------------------------------------- Cartesian Forces: Max 0.008796485 RMS 0.001959759 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 5.33973 # 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 -1.443815 -1.185410 -0.324247 2 1 0 -1.899865 -2.058897 0.104126 3 1 0 -0.977251 -1.317003 -1.278646 4 6 0 -1.459103 -0.020104 0.288341 5 6 0 -0.747738 1.202977 -0.232351 6 1 0 -1.926247 0.072364 1.253220 7 1 0 -1.225731 2.105945 0.131319 8 1 0 -0.777238 1.224312 -1.316063 9 6 0 1.444016 -1.185203 0.324394 10 1 0 1.900034 -2.058578 -0.104129 11 1 0 0.978449 -1.316856 1.278692 12 6 0 1.459083 -0.019846 -0.288445 13 6 0 0.747513 1.203070 0.232316 14 1 0 1.925679 0.072767 -1.253493 15 1 0 1.224910 2.106179 -0.131435 16 1 0 0.777775 1.224297 1.316308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074460 0.000000 3 H 1.070456 1.820352 0.000000 4 C 1.316601 2.094011 2.090353 0.000000 5 C 2.489450 3.475692 2.738194 1.507676 0.000000 6 H 2.074401 2.421443 3.039947 1.075995 2.207734 7 H 3.329883 4.219136 3.710299 2.144575 1.084475 8 H 2.689756 3.749225 2.549448 2.141874 1.084323 9 C 2.959781 3.463148 2.906826 3.128395 3.288944 10 H 3.462976 3.805601 3.195026 3.948824 4.202961 11 H 2.907587 3.196079 3.219432 2.933261 3.407717 12 C 3.128361 3.948971 2.932377 2.974641 2.523589 13 C 3.288848 4.203031 3.407137 2.523578 1.565788 14 H 3.714835 4.584965 3.218555 3.720568 3.076892 15 H 4.241914 5.212251 4.228921 3.449814 2.171934 16 H 3.665184 4.406643 4.033870 2.758418 2.173934 6 7 8 9 10 6 H 0.000000 7 H 2.425869 0.000000 8 H 3.041122 1.753094 0.000000 9 C 3.715221 4.242227 3.664810 0.000000 10 H 4.585165 5.212398 4.406124 1.074415 0.000000 11 H 3.219914 4.229710 4.033947 1.069939 1.819798 12 C 3.720981 3.450133 2.757727 1.316760 2.094000 13 C 3.077294 2.172344 2.173199 2.489466 3.475607 14 H 4.595753 3.997863 2.938661 2.074661 2.421637 15 H 3.997932 2.464687 2.487896 3.330013 4.219211 16 H 2.939841 2.489085 3.057359 2.689509 3.748916 11 12 13 14 15 11 H 0.000000 12 C 2.090255 0.000000 13 C 2.738295 1.507663 0.000000 14 H 3.039780 1.075921 2.207553 0.000000 15 H 3.710307 2.144638 1.084357 2.425872 0.000000 16 H 2.549342 2.141799 1.084622 3.040984 1.753171 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6731232 3.3402816 2.2155984 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7408369292 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682925277 A.U. after 10 cycles Convg = 0.6281D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009184750 0.000730676 0.000959523 2 1 -0.000696825 0.000524522 -0.000091799 3 1 -0.000010706 -0.000173014 -0.001092853 4 6 -0.002001983 0.000557707 -0.000451485 5 6 -0.000634583 -0.001519644 -0.001341929 6 1 -0.000180431 0.000128834 0.000012432 7 1 -0.000040920 -0.000083999 -0.000351456 8 1 0.000368780 -0.000204723 0.000251352 9 6 0.009421351 0.000962393 -0.001410793 10 1 0.000714986 0.000493173 0.000067644 11 1 -0.000198431 -0.000184605 0.001427743 12 6 0.001909264 0.000408048 0.000577609 13 6 0.000646663 -0.001512639 0.001627200 14 1 0.000214764 0.000088800 -0.000054224 15 1 0.000124480 -0.000032266 0.000327607 16 1 -0.000451656 -0.000183262 -0.000456573 ------------------------------------------------------------------- Cartesian Forces: Max 0.009421351 RMS 0.002051125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444557 -1.185263 -0.324422 2 1 0 -1.897710 -2.058970 0.104448 3 1 0 -0.973576 -1.316670 -1.279501 4 6 0 -1.459014 -0.020283 0.288181 5 6 0 -0.749393 1.202995 -0.232484 6 1 0 -1.926514 0.071472 1.253024 7 1 0 -1.227518 2.105733 0.131201 8 1 0 -0.776223 1.224747 -1.315278 9 6 0 1.444788 -1.184979 0.324420 10 1 0 1.898097 -2.058657 -0.104398 11 1 0 0.973391 -1.316469 1.279641 12 6 0 1.459007 -0.020061 -0.288158 13 6 0 0.749200 1.203140 0.232466 14 1 0 1.926532 0.071683 -1.253018 15 1 0 1.227319 2.105943 -0.131268 16 1 0 0.775844 1.224997 1.315127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073611 0.000000 3 H 1.072970 1.822182 0.000000 4 C 1.316309 2.093431 2.091386 0.000000 5 C 2.489072 3.474560 2.737738 1.507005 0.000000 6 H 2.073645 2.420504 3.041169 1.076056 2.207417 7 H 3.329468 4.218367 3.710446 2.144336 1.084346 8 H 2.690096 3.749153 2.549320 2.141818 1.083344 9 C 2.961301 3.461869 2.904890 3.128881 3.290439 10 H 3.461872 3.801548 3.190284 3.947060 4.202854 11 H 2.904601 3.189923 3.215569 2.929110 3.406201 12 C 3.128849 3.947004 2.929405 2.974394 2.525074 13 C 3.290466 4.202842 3.406383 2.525090 1.569064 14 H 3.715702 4.583364 3.215408 3.720978 3.079275 15 H 4.243615 5.212281 4.228080 3.451545 2.175535 16 H 3.664377 4.404325 4.031456 2.756798 2.173001 6 7 8 9 10 6 H 0.000000 7 H 2.425963 0.000000 8 H 3.041280 1.752742 0.000000 9 C 3.715730 4.243505 3.664461 0.000000 10 H 4.583414 5.212209 4.404425 1.073633 0.000000 11 H 3.215049 4.227810 4.031443 1.073290 1.822494 12 C 3.720937 3.451418 2.756951 1.316240 2.093428 13 C 3.079230 2.175395 2.173222 2.489058 3.474589 14 H 4.596326 4.000182 2.939101 2.073545 2.420432 15 H 4.000250 2.468829 2.488487 3.329431 4.218360 16 H 2.938914 2.488139 3.054168 2.690162 3.749252 11 12 13 14 15 11 H 0.000000 12 C 2.091528 0.000000 13 C 2.737748 1.507016 0.000000 14 H 3.041349 1.076081 2.207481 0.000000 15 H 3.710532 2.144339 1.084414 2.425992 0.000000 16 H 2.549379 2.141824 1.083209 3.041314 1.752700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6736218 3.3384755 2.2148567 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7167666432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. SCF Done: E(RHF) = -231.682933723 A.U. after 9 cycles Convg = 0.4341D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007416219 0.000654611 -0.000951555 2 1 -0.001087390 0.000067375 0.000023280 3 1 -0.001113027 -0.000024822 0.000455100 4 6 -0.002451810 0.000714950 -0.000249698 5 6 0.001028052 -0.001330944 -0.000817884 6 1 -0.000146374 0.000219679 0.000003680 7 1 0.000041694 -0.000022754 -0.000297809 8 1 0.000052155 -0.000266079 -0.000403209 9 6 0.007281832 0.000540008 0.001193991 10 1 0.001079278 0.000081697 -0.000009845 11 1 0.001239963 -0.000005363 -0.000657844 12 6 0.002475752 0.000786685 0.000200787 13 6 -0.001018917 -0.001318783 0.000689864 14 1 0.000141098 0.000234769 0.000013799 15 1 -0.000076926 -0.000056376 0.000311150 16 1 -0.000029161 -0.000274653 0.000496194 ------------------------------------------------------------------- Cartesian Forces: Max 0.007416219 RMS 0.001694826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000138273 Magnitude of corrector gradient = 0.0127897261 Magnitude of analytic gradient = 0.0117420976 Magnitude of difference = 0.0029148329 Angle between gradients (degrees)= 12.7436 Pt 18 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444076 -1.185284 -0.324246 2 1 0 -1.898270 -2.058921 0.104611 3 1 0 -0.977107 -1.316406 -1.279361 4 6 0 -1.459062 -0.020164 0.288266 5 6 0 -0.748439 1.202895 -0.232387 6 1 0 -1.925734 0.071777 1.253444 7 1 0 -1.226903 2.105715 0.130999 8 1 0 -0.777081 1.224396 -1.315937 9 6 0 1.444273 -1.185043 0.324329 10 1 0 1.898512 -2.058610 -0.104592 11 1 0 0.977908 -1.316175 1.279450 12 6 0 1.459048 -0.019919 -0.288310 13 6 0 0.748227 1.203021 0.232355 14 1 0 1.925518 0.072095 -1.253569 15 1 0 1.226371 2.105930 -0.131104 16 1 0 0.777106 1.224515 1.315973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073989 0.000000 3 H 1.071213 1.820782 0.000000 4 C 1.316396 2.093600 2.090449 0.000000 5 C 2.489126 3.474928 2.737758 1.507295 0.000000 6 H 2.073958 2.420836 3.040073 1.076014 2.207520 7 H 3.329427 4.218486 3.709774 2.144293 1.084463 8 H 2.689775 3.749025 2.548925 2.141844 1.084142 9 C 2.960271 3.461869 2.907259 3.128513 3.289401 10 H 3.461768 3.802542 3.193765 3.947518 4.202392 11 H 2.907744 3.194420 3.220186 2.932731 3.407585 12 C 3.128497 3.947594 2.932219 2.974526 2.524163 13 C 3.289376 4.202444 3.407282 2.524169 1.567161 14 H 3.714674 4.583365 3.217736 3.720368 3.077591 15 H 4.242721 5.211999 4.229207 3.450753 2.173846 16 H 3.664846 4.405223 4.033522 2.757871 2.173746 6 7 8 9 10 6 H 0.000000 7 H 2.425933 0.000000 8 H 3.041325 1.752909 0.000000 9 C 3.714808 4.242834 3.664734 0.000000 10 H 4.583413 5.212036 4.405029 1.073977 0.000000 11 H 3.218420 4.229593 4.033673 1.070957 1.820520 12 C 3.720506 3.450865 2.757646 1.316456 2.093595 13 C 3.077727 2.173998 2.173530 2.489133 3.474899 14 H 4.595351 3.998799 2.938661 2.074066 2.420904 15 H 3.998815 2.467235 2.488926 3.329475 4.218516 16 H 2.939058 2.489323 3.056542 2.689691 3.748929 11 12 13 14 15 11 H 0.000000 12 C 2.090370 0.000000 13 C 2.737793 1.507296 0.000000 14 H 3.039973 1.076004 2.207482 0.000000 15 H 3.709745 2.144316 1.084422 2.425947 0.000000 16 H 2.548875 2.141818 1.084216 3.041294 1.752931 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737819 3.3395807 2.2154627 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7379453955 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682933879 A.U. after 9 cycles Convg = 0.4058D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008578545 0.000714403 0.000223366 2 1 -0.000907489 0.000264825 -0.000013325 3 1 -0.000312580 -0.000157044 -0.000617109 4 6 -0.002122297 0.000637781 -0.000245783 5 6 -0.000024852 -0.001346736 -0.001337435 6 1 -0.000158989 0.000176258 0.000021568 7 1 0.000063342 -0.000060626 -0.000305959 8 1 0.000282472 -0.000244252 0.000124206 9 6 0.008702418 0.000806485 -0.000429153 10 1 0.000913582 0.000256225 0.000004996 11 1 0.000202108 -0.000167947 0.000779775 12 6 0.002093113 0.000583581 0.000287024 13 6 0.000028431 -0.001345257 0.001410497 14 1 0.000159323 0.000160643 -0.000028148 15 1 -0.000033388 -0.000041779 0.000300372 16 1 -0.000306650 -0.000236560 -0.000174893 ------------------------------------------------------------------- Cartesian Forces: Max 0.008702418 RMS 0.001890271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000073909 Magnitude of corrector gradient = 0.0122290684 Magnitude of analytic gradient = 0.0130961802 Magnitude of difference = 0.0022988028 Angle between gradients (degrees)= 9.6503 Pt 18 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31327 NET REACTION COORDINATE UP TO THIS POINT = 5.65300 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472621 -1.183129 -0.326000 2 1 0 -1.938775 -2.049869 0.103004 3 1 0 -1.000823 -1.321124 -1.281409 4 6 0 -1.466905 -0.018177 0.287479 5 6 0 -0.748971 1.198560 -0.236613 6 1 0 -1.932976 0.080127 1.252535 7 1 0 -1.226150 2.104912 0.119084 8 1 0 -0.769226 1.214016 -1.319381 9 6 0 1.472829 -1.182814 0.325911 10 1 0 1.939280 -2.049555 -0.102906 11 1 0 0.999961 -1.320871 1.281536 12 6 0 1.466938 -0.017947 -0.287370 13 6 0 0.748785 1.198756 0.236583 14 1 0 1.933277 0.080259 -1.252363 15 1 0 1.226140 2.105125 -0.119155 16 1 0 0.768678 1.214381 1.319161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073584 0.000000 3 H 1.074449 1.824122 0.000000 4 C 1.316626 2.093912 2.091964 0.000000 5 C 2.490804 3.476100 2.739313 1.506835 0.000000 6 H 2.073528 2.420401 3.041922 1.076206 2.206881 7 H 3.327170 4.215484 3.708083 2.143321 1.084294 8 H 2.688471 3.747529 2.545980 2.141741 1.083068 9 C 3.016731 3.527112 2.953229 3.162261 3.305113 10 H 3.527256 3.883518 3.250182 3.985097 4.218391 11 H 2.952424 3.249084 3.251434 2.961519 3.422145 12 C 3.162301 3.984970 2.962470 2.989630 2.528383 13 C 3.305226 4.218340 3.422751 2.528399 1.570729 14 H 3.748925 4.622473 3.251717 3.733904 3.078441 15 H 4.258957 5.227812 4.248457 3.453441 2.176401 16 H 3.671244 4.411878 4.040159 2.753434 2.173463 6 7 8 9 10 6 H 0.000000 7 H 2.425710 0.000000 8 H 3.042165 1.752614 0.000000 9 C 3.748755 4.258686 3.671320 0.000000 10 H 4.622460 5.227698 4.412110 1.073639 0.000000 11 H 3.250502 4.247689 4.039857 1.075120 1.824823 12 C 3.733677 3.453181 2.753762 1.316459 2.093936 13 C 3.078203 2.176073 2.173848 2.490802 3.476213 14 H 4.606781 3.995255 2.931453 2.073238 2.420206 15 H 3.995268 2.463836 2.493212 3.327083 4.215471 16 H 2.930854 2.492503 3.054022 2.688665 3.747781 11 12 13 14 15 11 H 0.000000 12 C 2.092163 0.000000 13 C 2.739258 1.506863 0.000000 14 H 3.042185 1.076256 2.207037 0.000000 15 H 3.708172 2.143295 1.084399 2.425754 0.000000 16 H 2.546058 2.141761 1.082874 3.042246 1.752555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6922802 3.2728653 2.1909396 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1621700896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684083132 A.U. after 10 cycles Convg = 0.6154D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005560474 0.000976449 -0.001349591 2 1 -0.000952981 0.000101703 0.000008992 3 1 -0.001652172 0.000037458 0.001200507 4 6 -0.002613395 0.000140922 -0.000418536 5 6 0.002473497 -0.001204896 -0.000421281 6 1 -0.000043857 0.000243896 -0.000029716 7 1 -0.000001560 0.000024184 -0.000268785 8 1 -0.000053917 -0.000288634 -0.000586992 9 6 0.005279224 0.000721974 0.001890262 10 1 0.000927018 0.000139234 0.000019589 11 1 0.001919098 0.000064184 -0.001619532 12 6 0.002672205 0.000301772 0.000275297 13 6 -0.002450712 -0.001216370 0.000231137 14 1 0.000032200 0.000286647 0.000061134 15 1 -0.000067854 -0.000025530 0.000285238 16 1 0.000093679 -0.000302993 0.000722277 ------------------------------------------------------------------- Cartesian Forces: Max 0.005560474 RMS 0.001506367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471255 -1.182834 -0.325473 2 1 0 -1.939514 -2.049010 0.103704 3 1 0 -1.008308 -1.321117 -1.280665 4 6 0 -1.467137 -0.018223 0.287378 5 6 0 -0.746059 1.198331 -0.236349 6 1 0 -1.931743 0.081007 1.252934 7 1 0 -1.225212 2.104828 0.118088 8 1 0 -0.769733 1.212874 -1.320479 9 6 0 1.471412 -1.182608 0.325560 10 1 0 1.939731 -2.048690 -0.103667 11 1 0 1.009235 -1.320860 1.280653 12 6 0 1.467134 -0.017958 -0.287420 13 6 0 0.745861 1.198463 0.236312 14 1 0 1.931650 0.081384 -1.252998 15 1 0 1.224703 2.105034 -0.118183 16 1 0 0.769678 1.213008 1.320518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074114 0.000000 3 H 1.070436 1.820288 0.000000 4 C 1.316025 2.093077 2.089692 0.000000 5 C 2.490742 3.476377 2.739889 1.508061 0.000000 6 H 2.073815 2.420281 3.039376 1.076106 2.207311 7 H 3.326560 4.214832 3.706839 2.143486 1.084873 8 H 2.687301 3.746541 2.545508 2.141769 1.084486 9 C 3.013824 3.526229 2.957728 3.161064 3.301787 10 H 3.526149 3.884784 3.256627 3.985281 4.215948 11 H 2.958296 3.257381 3.260495 2.969155 3.424715 12 C 3.161094 3.985398 2.968598 2.990040 2.525904 13 C 3.301784 4.216030 3.424414 2.525925 1.565003 14 H 3.746774 4.622243 3.257473 3.732886 3.074293 15 H 4.256904 5.226623 4.251613 3.452348 2.172551 16 H 3.670302 4.411475 4.043411 2.754387 2.172903 6 7 8 9 10 6 H 0.000000 7 H 2.425472 0.000000 8 H 3.042013 1.752860 0.000000 9 C 3.746761 4.257002 3.670220 0.000000 10 H 4.622152 5.226639 4.411307 1.074084 0.000000 11 H 3.258121 4.252017 4.043565 1.070011 1.819863 12 C 3.732942 3.452446 2.754221 1.316121 2.093081 13 C 3.074377 2.172695 2.172748 2.490761 3.476336 14 H 4.604944 3.992491 2.929556 2.073968 2.420381 15 H 3.992468 2.461281 2.493841 3.326615 4.214843 16 H 2.929790 2.494146 3.056902 2.687257 3.746465 11 12 13 14 15 11 H 0.000000 12 C 2.089516 0.000000 13 C 2.739891 1.508048 0.000000 14 H 3.039165 1.076097 2.207262 0.000000 15 H 3.706739 2.143480 1.084816 2.425436 0.000000 16 H 2.545479 2.141772 1.084565 3.041996 1.752889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6943236 3.2764620 2.1929216 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2520178208 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684089758 A.U. after 9 cycles Convg = 0.9262D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008173508 0.000327946 0.000843457 2 1 -0.000690988 0.000314313 0.000000635 3 1 0.000186626 -0.000200056 -0.001239410 4 6 -0.001608415 0.001095671 -0.000074482 5 6 -0.000581087 -0.001239565 -0.001610789 6 1 -0.000082826 0.000112064 0.000013347 7 1 0.000211595 -0.000203327 -0.000341724 8 1 0.000348858 -0.000220045 0.000309183 9 6 0.008357750 0.000490815 -0.001174170 10 1 0.000703832 0.000295394 -0.000018354 11 1 -0.000362618 -0.000228606 0.001512930 12 6 0.001588880 0.000995786 0.000141949 13 6 0.000569891 -0.001244194 0.001687746 14 1 0.000075773 0.000091777 -0.000021812 15 1 -0.000179819 -0.000174356 0.000334742 16 1 -0.000363943 -0.000213617 -0.000363247 ------------------------------------------------------------------- Cartesian Forces: Max 0.008357750 RMS 0.001836248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000421612 Magnitude of corrector gradient = 0.0109861193 Magnitude of analytic gradient = 0.0127219013 Magnitude of difference = 0.0053361312 Angle between gradients (degrees)= 24.6444 Pt 19 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471985 -1.183032 -0.325770 2 1 0 -1.938826 -2.049371 0.103622 3 1 0 -1.003072 -1.321287 -1.281590 4 6 0 -1.466747 -0.017972 0.287321 5 6 0 -0.747917 1.198333 -0.236916 6 1 0 -1.931749 0.080530 1.252755 7 1 0 -1.224899 2.104870 0.118065 8 1 0 -0.768404 1.213074 -1.319956 9 6 0 1.472200 -1.182753 0.325751 10 1 0 1.939230 -2.049047 -0.103562 11 1 0 1.002780 -1.321106 1.281652 12 6 0 1.466763 -0.017736 -0.287282 13 6 0 0.747729 1.198484 0.236891 14 1 0 1.931756 0.080764 -1.252718 15 1 0 1.224625 2.105082 -0.118126 16 1 0 0.768171 1.213296 1.319901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073714 0.000000 3 H 1.073586 1.823336 0.000000 4 C 1.316538 2.093605 2.091676 0.000000 5 C 2.490596 3.475890 2.739514 1.506964 0.000000 6 H 2.073575 2.420131 3.041453 1.076100 2.206822 7 H 3.326912 4.215166 3.707667 2.143268 1.084128 8 H 2.687891 3.747000 2.545492 2.141611 1.083334 9 C 3.015411 3.526395 2.954608 3.161582 3.303799 10 H 3.526436 3.883587 3.251850 3.984813 4.217111 11 H 2.954206 3.251334 3.254789 2.964021 3.423239 12 C 3.161587 3.984768 2.964452 2.989256 2.527087 13 C 3.303837 4.217096 3.423497 2.527096 1.568901 14 H 3.747248 4.621530 3.252660 3.732465 3.075949 15 H 4.257525 5.226478 4.249269 3.451845 2.174219 16 H 3.670003 4.410460 4.040937 2.752654 2.173114 6 7 8 9 10 6 H 0.000000 7 H 2.425925 0.000000 8 H 3.042182 1.752596 0.000000 9 C 3.747278 4.257458 3.669965 0.000000 10 H 4.621599 5.226458 4.410480 1.073728 0.000000 11 H 3.252212 4.248977 4.040733 1.073891 1.823637 12 C 3.732460 3.451783 2.752686 1.316474 2.093610 13 C 3.075940 2.174147 2.173164 2.490592 3.475923 14 H 4.604788 3.992558 2.928739 2.073459 2.420065 15 H 3.992597 2.460885 2.492436 3.326888 4.215171 16 H 2.928692 2.492317 3.054490 2.687944 3.747066 11 12 13 14 15 11 H 0.000000 12 C 2.091795 0.000000 13 C 2.739509 1.506970 0.000000 14 H 3.041589 1.076099 2.206842 0.000000 15 H 3.707743 2.143269 1.084153 2.425942 0.000000 16 H 2.545525 2.141613 1.083305 3.042191 1.752586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6932982 3.2749754 2.1921814 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2096185568 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684094947 A.U. after 9 cycles Convg = 0.6153D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006294942 0.000880213 -0.000861869 2 1 -0.000853522 0.000127578 0.000000646 3 1 -0.001215794 -0.000002626 0.000709559 4 6 -0.002323109 0.000239188 -0.000415643 5 6 0.001698005 -0.001336558 -0.000693605 6 1 -0.000104511 0.000225213 0.000021222 7 1 -0.000132949 0.000124993 -0.000255681 8 1 0.000022678 -0.000250417 -0.000420918 9 6 0.006161703 0.000779848 0.001097565 10 1 0.000845470 0.000137958 0.000008697 11 1 0.001341985 0.000015823 -0.000899965 12 6 0.002333256 0.000301438 0.000367124 13 6 -0.001693474 -0.001341600 0.000663519 14 1 0.000114914 0.000240774 -0.000019878 15 1 0.000117705 0.000111763 0.000258237 16 1 -0.000017415 -0.000253588 0.000440990 ------------------------------------------------------------------- Cartesian Forces: Max 0.006294942 RMS 0.001509517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000181922 Magnitude of corrector gradient = 0.0111871615 Magnitude of analytic gradient = 0.0104582410 Magnitude of difference = 0.0035366870 Angle between gradients (degrees)= 18.4109 Pt 19 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471604 -1.182862 -0.325658 2 1 0 -1.938100 -2.049432 0.103794 3 1 0 -1.006321 -1.320816 -1.281050 4 6 0 -1.467028 -0.018225 0.287288 5 6 0 -0.746802 1.198378 -0.236581 6 1 0 -1.931576 0.080598 1.252935 7 1 0 -1.226015 2.104764 0.117859 8 1 0 -0.769565 1.213070 -1.320405 9 6 0 1.471769 -1.182613 0.325689 10 1 0 1.938419 -2.049104 -0.103751 11 1 0 1.006725 -1.320588 1.281015 12 6 0 1.467039 -0.017971 -0.287283 13 6 0 0.746610 1.198523 0.236549 14 1 0 1.931654 0.080928 -1.252903 15 1 0 1.225693 2.104966 -0.117921 16 1 0 0.769324 1.213270 1.320369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073774 0.000000 3 H 1.071585 1.821232 0.000000 4 C 1.316095 2.093175 2.090139 0.000000 5 C 2.490699 3.476107 2.739454 1.507742 0.000000 6 H 2.073611 2.420247 3.039924 1.076125 2.207211 7 H 3.326485 4.214808 3.706725 2.143332 1.084807 8 H 2.687540 3.746697 2.545227 2.141779 1.084163 9 C 3.014582 3.525311 2.956627 3.161298 3.302625 10 H 3.525319 3.882071 3.253910 3.984275 4.215945 11 H 2.956770 3.254083 3.258302 2.967002 3.423908 12 C 3.161340 3.984313 2.966899 2.989797 2.526494 13 C 3.302658 4.215982 3.423879 2.526508 1.566567 14 H 3.746881 4.621045 3.255361 3.732701 3.075017 15 H 4.257744 5.226640 4.250969 3.452952 2.174101 16 H 3.670506 4.410830 4.042510 2.754107 2.173235 6 7 8 9 10 6 H 0.000000 7 H 2.425584 0.000000 8 H 3.042176 1.752731 0.000000 9 C 3.746765 4.257708 3.670491 0.000000 10 H 4.620940 5.226602 4.410805 1.073772 0.000000 11 H 3.255415 4.251011 4.042526 1.071424 1.821089 12 C 3.732637 3.452924 2.754125 1.316112 2.093176 13 C 3.074976 2.174076 2.173270 2.490705 3.476103 14 H 4.604755 3.993215 2.929656 2.073640 2.420255 15 H 3.993201 2.463019 2.494494 3.326488 4.214792 16 H 2.929565 2.494427 3.056447 2.687578 3.746730 11 12 13 14 15 11 H 0.000000 12 C 2.090038 0.000000 13 C 2.739433 1.507739 0.000000 14 H 3.039816 1.076136 2.207219 0.000000 15 H 3.706668 2.143313 1.084808 2.425550 0.000000 16 H 2.545259 2.141800 1.084158 3.042192 1.752732 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6938987 3.2757769 2.1925862 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2336810919 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684097073 A.U. after 8 cycles Convg = 0.8723D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007293170 0.000503261 0.000100222 2 1 -0.000876633 0.000160983 0.000039816 3 1 -0.000346309 -0.000144962 -0.000543871 4 6 -0.001859454 0.000902366 -0.000092129 5 6 0.000158238 -0.001161372 -0.001322794 6 1 -0.000074873 0.000163419 0.000010787 7 1 0.000240429 -0.000169378 -0.000316002 8 1 0.000272833 -0.000252308 0.000104762 9 6 0.007361150 0.000541127 -0.000208760 10 1 0.000877655 0.000159470 -0.000043533 11 1 0.000280972 -0.000160142 0.000646102 12 6 0.001866247 0.000882731 0.000099520 13 6 -0.000158065 -0.001163441 0.001316638 14 1 0.000064005 0.000159965 -0.000006213 15 1 -0.000244994 -0.000167504 0.000316677 16 1 -0.000268032 -0.000254214 -0.000101222 ------------------------------------------------------------------- Cartesian Forces: Max 0.007361150 RMS 0.001620504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000083070 Magnitude of corrector gradient = 0.0107518451 Magnitude of analytic gradient = 0.0112271829 Magnitude of difference = 0.0023479366 Angle between gradients (degrees)= 12.0127 Pt 19 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471791 -1.182988 -0.325785 2 1 0 -1.938463 -2.049612 0.103625 3 1 0 -1.004235 -1.320958 -1.281509 4 6 0 -1.466844 -0.018011 0.287323 5 6 0 -0.747540 1.198321 -0.236747 6 1 0 -1.931388 0.080415 1.252972 7 1 0 -1.224722 2.104769 0.118319 8 1 0 -0.768723 1.213224 -1.320034 9 6 0 1.471991 -1.182726 0.325792 10 1 0 1.938840 -2.049285 -0.103559 11 1 0 1.004172 -1.320777 1.281516 12 6 0 1.466861 -0.017765 -0.287300 13 6 0 0.747348 1.198466 0.236716 14 1 0 1.931396 0.080697 -1.252942 15 1 0 1.224363 2.104978 -0.118392 16 1 0 0.768545 1.213418 1.320011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073877 0.000000 3 H 1.072872 1.822722 0.000000 4 C 1.316471 2.093697 2.091150 0.000000 5 C 2.490602 3.476092 2.739376 1.507153 0.000000 6 H 2.073618 2.420344 3.040897 1.076090 2.206915 7 H 3.326802 4.215272 3.707255 2.143218 1.084169 8 H 2.687874 3.747157 2.545393 2.141707 1.083596 9 C 3.015030 3.525910 2.955371 3.161454 3.303355 10 H 3.525941 3.882834 3.252647 3.984663 4.216790 11 H 2.955130 3.252342 3.256193 2.965052 3.423371 12 C 3.161472 3.984652 2.965312 2.989451 2.526854 13 C 3.303379 4.216788 3.423529 2.526861 1.568075 14 H 3.746760 4.621071 3.253211 3.732318 3.075457 15 H 4.257109 5.226220 4.249297 3.451707 2.173577 16 H 3.670220 4.410765 4.041499 2.753149 2.173071 6 7 8 9 10 6 H 0.000000 7 H 2.425866 0.000000 8 H 3.042270 1.752612 0.000000 9 C 3.746756 4.257104 3.670166 0.000000 10 H 4.621089 5.226234 4.410745 1.073878 0.000000 11 H 3.252948 4.249160 4.041333 1.072996 1.822844 12 C 3.732315 3.451709 2.753127 1.316451 2.093705 13 C 3.075458 2.173583 2.173053 2.490606 3.476108 14 H 4.604423 3.992282 2.928782 2.073570 2.420322 15 H 3.992275 2.460498 2.492300 3.326803 4.215282 16 H 2.928794 2.492325 3.055001 2.687902 3.747182 11 12 13 14 15 11 H 0.000000 12 C 2.091197 0.000000 13 C 2.739370 1.507153 0.000000 14 H 3.040945 1.076082 2.206912 0.000000 15 H 3.707293 2.143215 1.084163 2.425864 0.000000 16 H 2.545416 2.141706 1.083605 3.042264 1.752613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6934234 3.2754371 2.1924157 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2205238544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684096207 A.U. after 8 cycles Convg = 0.7959D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006695654 0.000774905 -0.000444331 2 1 -0.000811136 0.000230144 -0.000021263 3 1 -0.000912178 -0.000061635 0.000262873 4 6 -0.002155398 0.000330164 -0.000343044 5 6 0.001243104 -0.001358739 -0.000918585 6 1 -0.000113562 0.000215032 0.000022873 7 1 -0.000111318 0.000121815 -0.000259771 8 1 0.000082224 -0.000250962 -0.000252929 9 6 0.006635555 0.000745650 0.000537808 10 1 0.000808817 0.000232342 0.000023341 11 1 0.000967005 -0.000054285 -0.000339018 12 6 0.002158120 0.000346703 0.000326744 13 6 -0.001248323 -0.001367062 0.000926871 14 1 0.000122473 0.000221835 -0.000026054 15 1 0.000113847 0.000124734 0.000258001 16 1 -0.000083575 -0.000250641 0.000246484 ------------------------------------------------------------------- Cartesian Forces: Max 0.006695654 RMS 0.001532567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000038257 Magnitude of corrector gradient = 0.0107784870 Magnitude of analytic gradient = 0.0106179356 Magnitude of difference = 0.0015893827 Angle between gradients (degrees)= 8.4766 Pt 19 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31051 NET REACTION COORDINATE UP TO THIS POINT = 5.96351 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498856 -1.180342 -0.326297 2 1 0 -1.977109 -2.039660 0.104823 3 1 0 -1.038226 -1.325939 -1.282158 4 6 0 -1.474935 -0.016084 0.286566 5 6 0 -0.742999 1.193631 -0.240842 6 1 0 -1.936663 0.090335 1.252972 7 1 0 -1.224524 2.103825 0.103296 8 1 0 -0.761304 1.200566 -1.325352 9 6 0 1.498995 -1.180092 0.326351 10 1 0 1.977442 -2.039300 -0.104748 11 1 0 1.038701 -1.325715 1.282008 12 6 0 1.474952 -0.015823 -0.286566 13 6 0 0.742802 1.193768 0.240790 14 1 0 1.936933 0.090724 -1.252854 15 1 0 1.224315 2.104015 -0.103290 16 1 0 0.760889 1.200747 1.325292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073787 0.000000 3 H 1.071004 1.820609 0.000000 4 C 1.315929 2.092861 2.089815 0.000000 5 C 2.492864 3.478029 2.742213 1.509073 0.000000 6 H 2.073737 2.420074 3.039721 1.076317 2.207618 7 H 3.323486 4.211277 3.703710 2.142501 1.085702 8 H 2.685296 3.744682 2.542002 2.141912 1.084687 9 C 3.068071 3.587650 3.007667 3.193863 3.314032 10 H 3.587692 3.960100 3.315030 4.020626 4.227430 11 H 3.007819 3.315206 3.299784 3.004065 3.441023 12 C 3.193935 4.020675 3.003942 3.005049 2.526694 13 C 3.314063 4.227465 3.440981 2.526697 1.561914 14 H 3.778725 4.658492 3.295354 3.744605 3.069627 15 H 4.272281 5.240464 4.274740 3.454382 2.172106 16 H 3.674748 4.414341 4.052129 2.749280 2.171291 6 7 8 9 10 6 H 0.000000 7 H 2.425498 0.000000 8 H 3.043326 1.752565 0.000000 9 C 3.778407 4.272168 3.674861 0.000000 10 H 4.658215 5.240358 4.414446 1.073777 0.000000 11 H 3.295275 4.274728 4.052215 1.070681 1.820311 12 C 3.744405 3.454284 2.749458 1.315966 2.092848 13 C 3.069464 2.171976 2.171447 2.492862 3.477997 14 H 4.613449 3.985791 2.918473 2.073801 2.420080 15 H 3.985741 2.457537 2.500468 3.323462 4.211206 16 H 2.918053 2.500138 3.056629 2.685345 3.744719 11 12 13 14 15 11 H 0.000000 12 C 2.089631 0.000000 13 C 2.742169 1.509059 0.000000 14 H 3.039514 1.076332 2.207629 0.000000 15 H 3.703586 2.142457 1.085723 2.425420 0.000000 16 H 2.542059 2.141965 1.084675 3.043364 1.752570 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7151114 3.2156198 2.1709429 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7748946587 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685110537 A.U. after 10 cycles Convg = 0.5320D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006746899 0.000350901 0.000710564 2 1 -0.000836510 0.000191179 0.000051360 3 1 0.000061935 -0.000133839 -0.001038124 4 6 -0.001245429 0.001205814 -0.000080296 5 6 -0.001842234 -0.000934488 -0.001831871 6 1 0.000057042 0.000098198 -0.000058354 7 1 0.000617650 -0.000516942 -0.000403033 8 1 0.000425792 -0.000251025 0.000387940 9 6 0.006871720 0.000425894 -0.000942119 10 1 0.000842757 0.000184096 -0.000058713 11 1 -0.000188183 -0.000162471 0.001246505 12 6 0.001266216 0.001163771 0.000115177 13 6 0.001843320 -0.000931243 0.001812546 14 1 -0.000079323 0.000089837 0.000062247 15 1 -0.000641163 -0.000522082 0.000404573 16 1 -0.000406691 -0.000257601 -0.000378403 ------------------------------------------------------------------- Cartesian Forces: Max 0.006871720 RMS 0.001595947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498888 -1.180518 -0.326497 2 1 0 -1.979056 -2.039483 0.104040 3 1 0 -1.035178 -1.325643 -1.283443 4 6 0 -1.474514 -0.015564 0.286497 5 6 0 -0.745909 1.193304 -0.241598 6 1 0 -1.935440 0.089988 1.253114 7 1 0 -1.221151 2.103809 0.104145 8 1 0 -0.759572 1.200515 -1.324830 9 6 0 1.499083 -1.180256 0.326515 10 1 0 1.979442 -2.039137 -0.103965 11 1 0 1.035050 -1.325528 1.283427 12 6 0 1.474549 -0.015317 -0.286474 13 6 0 0.745711 1.193434 0.241554 14 1 0 1.935458 0.090304 -1.253069 15 1 0 1.220684 2.104014 -0.104221 16 1 0 0.759443 1.200662 1.324831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074125 0.000000 3 H 1.073236 1.823618 0.000000 4 C 1.316614 2.093825 2.091419 0.000000 5 C 2.491829 3.477216 2.741206 1.507020 0.000000 6 H 2.073628 2.420108 3.041152 1.076078 2.206004 7 H 3.324063 4.212041 3.704204 2.142239 1.083703 8 H 2.685623 3.745183 2.541485 2.141580 1.083342 9 C 3.068266 3.589598 3.005924 3.193804 3.316101 10 H 3.589642 3.963959 3.314842 4.022079 4.230267 11 H 3.005616 3.314441 3.297676 3.001297 3.441225 12 C 3.193842 4.022081 3.001605 3.004208 2.528480 13 C 3.316105 4.230250 3.441356 2.528457 1.567918 14 H 3.777335 4.658450 3.290974 3.742910 3.070735 15 H 4.270085 5.239302 4.271069 3.450995 2.171579 16 H 3.673821 4.414549 4.050429 2.747345 2.172519 6 7 8 9 10 6 H 0.000000 7 H 2.426070 0.000000 8 H 3.043309 1.752417 0.000000 9 C 3.777307 4.270152 3.673762 0.000000 10 H 4.658448 5.239381 4.414528 1.074121 0.000000 11 H 3.290655 4.271007 4.050255 1.073365 1.823725 12 C 3.742919 3.451098 2.747313 1.316601 2.093819 13 C 3.070735 2.171683 2.172438 2.491824 3.477211 14 H 4.611377 3.982513 2.915631 2.073603 2.420102 15 H 3.982434 2.450709 2.495519 3.324074 4.212056 16 H 2.915670 2.495696 3.054195 2.685604 3.745151 11 12 13 14 15 11 H 0.000000 12 C 2.091507 0.000000 13 C 2.741238 1.507016 0.000000 14 H 3.041238 1.076057 2.205967 0.000000 15 H 3.704293 2.142248 1.083659 2.426063 0.000000 16 H 2.541517 2.141561 1.083388 3.043267 1.752421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7151104 3.2143106 2.1705880 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7485927314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685117107 A.U. after 9 cycles Convg = 0.7029D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005970977 0.000807885 -0.000270743 2 1 -0.000501188 0.000348134 -0.000064616 3 1 -0.000903906 -0.000033641 0.000381737 4 6 -0.001963473 0.000012554 -0.000511454 5 6 0.002011431 -0.001494744 -0.000703525 6 1 -0.000113997 0.000187794 0.000065881 7 1 -0.000440295 0.000385157 -0.000204066 8 1 -0.000039740 -0.000222031 -0.000436907 9 6 0.005910006 0.000780985 0.000355833 10 1 0.000501608 0.000345940 0.000065025 11 1 0.000961727 -0.000017561 -0.000461153 12 6 0.001952216 0.000027949 0.000505215 13 6 -0.002032067 -0.001506182 0.000753715 14 1 0.000131158 0.000189214 -0.000075623 15 1 0.000466052 0.000405404 0.000196168 16 1 0.000031444 -0.000216857 0.000404512 ------------------------------------------------------------------- Cartesian Forces: Max 0.005970977 RMS 0.001430260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000268730 Magnitude of corrector gradient = 0.0099162694 Magnitude of analytic gradient = 0.0099091336 Magnitude of difference = 0.0043865152 Angle between gradients (degrees)= 25.5657 Pt 20 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498798 -1.180235 -0.326153 2 1 0 -1.976573 -2.039304 0.105197 3 1 0 -1.037603 -1.325706 -1.282750 4 6 0 -1.474676 -0.016023 0.286518 5 6 0 -0.743598 1.193478 -0.241181 6 1 0 -1.935641 0.090153 1.253228 7 1 0 -1.224607 2.103819 0.102562 8 1 0 -0.760816 1.200003 -1.325388 9 6 0 1.498954 -1.179976 0.326184 10 1 0 1.976934 -2.038959 -0.105118 11 1 0 1.037778 -1.325503 1.282706 12 6 0 1.474694 -0.015772 -0.286502 13 6 0 0.743396 1.193620 0.241133 14 1 0 1.935841 0.090488 -1.253131 15 1 0 1.224389 2.104024 -0.102587 16 1 0 0.760476 1.200208 1.325310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073466 0.000000 3 H 1.071887 1.821341 0.000000 4 C 1.315803 2.092473 2.090192 0.000000 5 C 2.492401 3.477223 2.741822 1.508586 0.000000 6 H 2.073442 2.419553 3.040118 1.076240 2.207159 7 H 3.323250 4.210810 3.703471 2.142453 1.085472 8 H 2.684889 3.744029 2.541188 2.141625 1.084364 9 C 3.067908 3.586999 3.007329 3.193561 3.314246 10 H 3.587056 3.959097 3.314058 4.019858 4.227109 11 H 3.007282 3.313963 3.299814 3.003257 3.441046 12 C 3.193619 4.019869 3.003343 3.004519 2.526887 13 C 3.314277 4.227115 3.441101 2.526883 1.563258 14 H 3.777668 4.657043 3.293608 3.743460 3.069206 15 H 4.272246 5.239895 4.274627 3.454121 2.172850 16 H 3.673983 4.412997 4.051580 2.748492 2.171675 6 7 8 9 10 6 H 0.000000 7 H 2.425789 0.000000 8 H 3.043229 1.752435 0.000000 9 C 3.777443 4.272130 3.674038 0.000000 10 H 4.656873 5.239809 4.413072 1.073470 0.000000 11 H 3.293353 4.274503 4.051577 1.071818 1.821288 12 C 3.743310 3.454021 2.748617 1.315806 2.092470 13 C 3.069073 2.172717 2.171792 2.492400 3.477222 14 H 4.611964 3.984951 2.916882 2.073449 2.419539 15 H 3.984934 2.457573 2.500706 3.323235 4.210777 16 H 2.916583 2.500435 3.056228 2.684935 3.744074 11 12 13 14 15 11 H 0.000000 12 C 2.090145 0.000000 13 C 2.741809 1.508584 0.000000 14 H 3.040069 1.076253 2.207182 0.000000 15 H 3.703447 2.142432 1.085511 2.425746 0.000000 16 H 2.541245 2.141647 1.084331 3.043242 1.752424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7158584 3.2158621 2.1713011 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7846371511 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685116941 A.U. after 9 cycles Convg = 0.3286D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006305144 0.000325710 -0.000011403 2 1 -0.000914999 -0.000016741 0.000106238 3 1 -0.000289138 -0.000085865 -0.000469999 4 6 -0.001366048 0.001233658 0.000003252 5 6 -0.001082062 -0.000909110 -0.001588201 6 1 0.000002327 0.000126755 -0.000010851 7 1 0.000526369 -0.000419345 -0.000354257 8 1 0.000359036 -0.000245365 0.000178667 9 6 0.006332319 0.000332979 -0.000034697 10 1 0.000913999 -0.000014875 -0.000105335 11 1 0.000262193 -0.000093603 0.000512847 12 6 0.001381764 0.001228490 0.000001677 13 6 0.001095487 -0.000901281 0.001552021 14 1 -0.000015024 0.000126197 0.000016640 15 1 -0.000553963 -0.000436178 0.000358015 16 1 -0.000347116 -0.000251427 -0.000154612 ------------------------------------------------------------------- Cartesian Forces: Max 0.006332319 RMS 0.001442160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000182169 Magnitude of corrector gradient = 0.0097579835 Magnitude of analytic gradient = 0.0099915782 Magnitude of difference = 0.0036978243 Angle between gradients (degrees)= 21.5409 Pt 20 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498754 -1.180518 -0.326341 2 1 0 -1.978397 -2.039585 0.104458 3 1 0 -1.036202 -1.325485 -1.283476 4 6 0 -1.474376 -0.015554 0.286574 5 6 0 -0.745289 1.193300 -0.241518 6 1 0 -1.934958 0.089976 1.253392 7 1 0 -1.221428 2.103722 0.103807 8 1 0 -0.759630 1.200352 -1.324959 9 6 0 1.498930 -1.180260 0.326377 10 1 0 1.978736 -2.039245 -0.104384 11 1 0 1.036357 -1.325311 1.283477 12 6 0 1.474400 -0.015306 -0.286564 13 6 0 0.745090 1.193432 0.241473 14 1 0 1.934998 0.090302 -1.253354 15 1 0 1.220989 2.103927 -0.103887 16 1 0 0.759461 1.200507 1.324940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074077 0.000000 3 H 1.072882 1.823192 0.000000 4 C 1.316587 2.093778 2.091165 0.000000 5 C 2.491970 3.477326 2.741274 1.507241 0.000000 6 H 2.073640 2.420117 3.040886 1.076108 2.206216 7 H 3.323879 4.211888 3.703826 2.142130 1.083894 8 H 2.685533 3.745106 2.541273 2.141572 1.083559 9 C 3.067923 3.588800 3.006595 3.193535 3.315540 10 H 3.588817 3.962640 3.315051 4.021461 4.229475 11 H 3.006537 3.314968 3.299204 3.002175 3.441405 12 C 3.193579 4.021494 3.002254 3.003958 2.527801 13 C 3.315552 4.229486 3.441426 2.527787 1.566687 14 H 3.776902 4.657760 3.291412 3.742514 3.069911 15 H 4.270137 5.239101 4.271676 3.451037 2.171275 16 H 3.673629 4.414028 4.050788 2.747187 2.172122 6 7 8 9 10 6 H 0.000000 7 H 2.426076 0.000000 8 H 3.043391 1.752343 0.000000 9 C 3.776829 4.270178 3.673597 0.000000 10 H 4.657696 5.239138 4.414005 1.074069 0.000000 11 H 3.291299 4.271707 4.050739 1.072872 1.823167 12 C 3.742495 3.451110 2.747177 1.316593 2.093771 13 C 3.069894 2.171352 2.172081 2.491966 3.477313 14 H 4.610893 3.982307 2.915195 2.073652 2.420127 15 H 3.982237 2.451232 2.496061 3.323893 4.211895 16 H 2.915184 2.496174 3.054440 2.685515 3.745076 11 12 13 14 15 11 H 0.000000 12 C 2.091178 0.000000 13 C 2.741291 1.507237 0.000000 14 H 3.040893 1.076098 2.206193 0.000000 15 H 3.703855 2.142134 1.083861 2.426061 0.000000 16 H 2.541289 2.141561 1.083586 3.043361 1.752348 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7151405 3.2152346 2.1710347 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7646718567 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685118975 A.U. after 9 cycles Convg = 0.4897D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006134645 0.000854371 -0.000099594 2 1 -0.000546497 0.000329404 -0.000046633 3 1 -0.000730835 -0.000068461 0.000168808 4 6 -0.001862028 0.000035581 -0.000457649 5 6 0.001332835 -0.001433867 -0.000943903 6 1 -0.000091116 0.000187559 0.000052097 7 1 -0.000325588 0.000315526 -0.000212555 8 1 0.000031074 -0.000227292 -0.000306902 9 6 0.006137759 0.000864493 0.000088813 10 1 0.000549344 0.000324675 0.000043458 11 1 0.000727569 -0.000065624 -0.000162425 12 6 0.001854227 0.000031989 0.000464054 13 6 -0.001347548 -0.001440540 0.000974191 14 1 0.000096199 0.000184271 -0.000058164 15 1 0.000344355 0.000331279 0.000207864 16 1 -0.000035105 -0.000223363 0.000288541 ------------------------------------------------------------------- Cartesian Forces: Max 0.006137759 RMS 0.001418178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000117195 Magnitude of corrector gradient = 0.0096318462 Magnitude of analytic gradient = 0.0098254228 Magnitude of difference = 0.0029009009 Angle between gradients (degrees)= 17.1108 Pt 20 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498824 -1.180244 -0.326222 2 1 0 -1.976385 -2.039506 0.105094 3 1 0 -1.037058 -1.325461 -1.283037 4 6 0 -1.474606 -0.015991 0.286501 5 6 0 -0.744079 1.193459 -0.241256 6 1 0 -1.935327 0.089911 1.253344 7 1 0 -1.224227 2.103757 0.102873 8 1 0 -0.760685 1.200203 -1.325271 9 6 0 1.498995 -1.179981 0.326246 10 1 0 1.976748 -2.039166 -0.105021 11 1 0 1.037139 -1.325267 1.283034 12 6 0 1.474624 -0.015743 -0.286483 13 6 0 0.743879 1.193602 0.241212 14 1 0 1.935455 0.090221 -1.253272 15 1 0 1.223958 2.103967 -0.102915 16 1 0 0.760409 1.200399 1.325210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073512 0.000000 3 H 1.072292 1.821840 0.000000 4 C 1.315865 2.092678 2.090361 0.000000 5 C 2.492253 3.477154 2.741551 1.508300 0.000000 6 H 2.073368 2.419623 3.040295 1.076227 2.206971 7 H 3.323279 4.210982 3.703419 2.142368 1.085177 8 H 2.685047 3.744273 2.541091 2.141640 1.084163 9 C 3.068001 3.586914 3.007079 3.193549 3.314612 10 H 3.586960 3.958713 3.313628 4.019748 4.227449 11 H 3.006967 3.313458 3.299548 3.002690 3.440956 12 C 3.193593 4.019753 3.002837 3.004376 2.527223 13 C 3.314640 4.227451 3.441039 2.527220 1.564223 14 H 3.777271 4.656542 3.292549 3.743087 3.069399 15 H 4.271937 5.239639 4.273857 3.453710 2.172862 16 H 3.674074 4.413129 4.051396 2.748420 2.171946 6 7 8 9 10 6 H 0.000000 7 H 2.425865 0.000000 8 H 3.043319 1.752391 0.000000 9 C 3.777129 4.271858 3.674090 0.000000 10 H 4.656443 5.239587 4.413169 1.073517 0.000000 11 H 3.292289 4.273729 4.051348 1.072315 1.821871 12 C 3.742994 3.453647 2.748492 1.315858 2.092678 13 C 3.069314 2.172777 2.172009 2.492254 3.477159 14 H 4.611516 3.984601 2.916576 2.073353 2.419602 15 H 3.984588 2.456819 2.499950 3.323272 4.210968 16 H 2.916392 2.499789 3.055941 2.685079 3.744306 11 12 13 14 15 11 H 0.000000 12 C 2.090366 0.000000 13 C 2.741549 1.508299 0.000000 14 H 3.040300 1.076231 2.206986 0.000000 15 H 3.703430 2.142358 1.085202 2.425844 0.000000 16 H 2.541130 2.141649 1.084146 3.043320 1.752385 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7157293 3.2156752 2.1712425 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7795046136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685118505 A.U. after 9 cycles Convg = 0.4292D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006103803 0.000344542 -0.000235904 2 1 -0.000890431 0.000020160 0.000085640 3 1 -0.000469589 -0.000074141 -0.000219982 4 6 -0.001484048 0.001088958 -0.000011233 5 6 -0.000501363 -0.000991417 -0.001403192 6 1 -0.000013698 0.000149848 -0.000004926 7 1 0.000382747 -0.000280662 -0.000324971 8 1 0.000291076 -0.000250977 0.000056185 9 6 0.006093912 0.000333725 0.000254416 10 1 0.000888232 0.000022866 -0.000083110 11 1 0.000479138 -0.000073920 0.000204770 12 6 0.001493216 0.001093485 0.000008383 13 6 0.000510192 -0.000988406 0.001384267 14 1 0.000009351 0.000152127 0.000006611 15 1 -0.000400017 -0.000291877 0.000326815 16 1 -0.000284915 -0.000254313 -0.000043769 ------------------------------------------------------------------- Cartesian Forces: Max 0.006103803 RMS 0.001377565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000071034 Magnitude of corrector gradient = 0.0096165798 Magnitude of analytic gradient = 0.0095440534 Magnitude of difference = 0.0022488014 Angle between gradients (degrees)= 13.4732 Pt 20 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498700 -1.180475 -0.326347 2 1 0 -1.977833 -2.039702 0.104562 3 1 0 -1.036595 -1.325340 -1.283484 4 6 0 -1.474410 -0.015624 0.286574 5 6 0 -0.744995 1.193325 -0.241421 6 1 0 -1.934859 0.089864 1.253485 7 1 0 -1.221853 2.103706 0.103767 8 1 0 -0.759908 1.200420 -1.325008 9 6 0 1.498870 -1.180217 0.326384 10 1 0 1.978157 -2.039365 -0.104497 11 1 0 1.036838 -1.325145 1.283490 12 6 0 1.474431 -0.015375 -0.286567 13 6 0 0.744797 1.193460 0.241377 14 1 0 1.934920 0.090191 -1.253446 15 1 0 1.221464 2.103911 -0.103837 16 1 0 0.759699 1.200587 1.324974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074021 0.000000 3 H 1.072678 1.822886 0.000000 4 C 1.316488 2.093671 2.090962 0.000000 5 C 2.492029 3.477363 2.741276 1.507442 0.000000 6 H 2.073611 2.420108 3.040705 1.076130 2.206387 7 H 3.323776 4.211809 3.703666 2.142139 1.084132 8 H 2.685479 3.745050 2.541209 2.141605 1.083713 9 C 3.067814 3.588228 3.006878 3.193471 3.315273 10 H 3.588237 3.961510 3.314901 4.021030 4.229017 11 H 3.006901 3.314921 3.299769 3.002508 3.441362 12 C 3.193516 4.021070 3.002515 3.004023 2.527616 13 C 3.315291 4.229038 3.441352 2.527608 1.566069 14 H 3.776752 4.657281 3.291585 3.742512 3.069698 15 H 4.270362 5.239127 4.272020 3.451461 2.171418 16 H 3.673783 4.413951 4.051053 2.747487 2.172039 6 7 8 9 10 6 H 0.000000 7 H 2.426064 0.000000 8 H 3.043430 1.752346 0.000000 9 C 3.776653 4.270367 3.673773 0.000000 10 H 4.657190 5.239128 4.413938 1.074015 0.000000 11 H 3.291524 4.272054 4.051054 1.072627 1.822827 12 C 3.742471 3.451494 2.747506 1.316496 2.093663 13 C 3.069664 2.171450 2.172038 2.492026 3.477350 14 H 4.610845 3.982648 2.915447 2.073630 2.420116 15 H 3.982597 2.452120 2.496676 3.323784 4.211807 16 H 2.915383 2.496702 3.054769 2.685476 3.745038 11 12 13 14 15 11 H 0.000000 12 C 2.090948 0.000000 13 C 2.741288 1.507439 0.000000 14 H 3.040687 1.076128 2.206375 0.000000 15 H 3.703672 2.142138 1.084115 2.426044 0.000000 16 H 2.541230 2.141604 1.083723 3.043415 1.752347 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7151666 3.2154994 2.1711599 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7694029945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685118699 A.U. after 8 cycles Convg = 0.8946D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006193063 0.000786470 -0.000044084 2 1 -0.000597621 0.000305652 -0.000031747 3 1 -0.000638803 -0.000082000 0.000038989 4 6 -0.001768029 0.000170608 -0.000382119 5 6 0.000908707 -0.001342975 -0.001067766 6 1 -0.000077286 0.000184941 0.000040041 7 1 -0.000197646 0.000208661 -0.000235379 8 1 0.000087973 -0.000235003 -0.000212448 9 6 0.006215731 0.000802554 0.000007196 10 1 0.000600347 0.000301706 0.000028680 11 1 0.000617177 -0.000083886 -0.000007808 12 6 0.001764710 0.000164250 0.000389515 13 6 -0.000916379 -0.001345600 0.001080349 14 1 0.000075961 0.000180960 -0.000042327 15 1 0.000206054 0.000217069 0.000233152 16 1 -0.000087834 -0.000233408 0.000205755 ------------------------------------------------------------------- Cartesian Forces: Max 0.006215731 RMS 0.001404752 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000046845 Magnitude of corrector gradient = 0.0094881259 Magnitude of analytic gradient = 0.0097324065 Magnitude of difference = 0.0018148860 Angle between gradients (degrees)= 10.7383 Pt 20 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498790 -1.180274 -0.326265 2 1 0 -1.976351 -2.039635 0.105029 3 1 0 -1.036808 -1.325366 -1.283185 4 6 0 -1.474556 -0.015940 0.286509 5 6 0 -0.744300 1.193441 -0.241283 6 1 0 -1.935163 0.089807 1.253413 7 1 0 -1.223803 2.103739 0.103131 8 1 0 -0.760571 1.200333 -1.325187 9 6 0 1.498965 -1.180012 0.326289 10 1 0 1.976708 -2.039299 -0.104959 11 1 0 1.036878 -1.325173 1.283199 12 6 0 1.474574 -0.015692 -0.286492 13 6 0 0.744101 1.193583 0.241240 14 1 0 1.935256 0.090110 -1.253355 15 1 0 1.223494 2.103949 -0.103182 16 1 0 0.760327 1.200520 1.325139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073583 0.000000 3 H 1.072462 1.822103 0.000000 4 C 1.315961 2.092862 2.090493 0.000000 5 C 2.492188 3.477163 2.741443 1.508125 0.000000 6 H 2.073382 2.419712 3.040410 1.076218 2.206871 7 H 3.323363 4.211161 3.703458 2.142322 1.084982 8 H 2.685163 3.744467 2.541108 2.141649 1.084048 9 C 3.067957 3.586883 3.006938 3.193505 3.314763 10 H 3.586919 3.958633 3.313487 4.019758 4.227657 11 H 3.006823 3.313320 3.299470 3.002463 3.440939 12 C 3.193544 4.019766 3.002612 3.004280 2.527341 13 C 3.314788 4.227660 3.441019 2.527337 1.564662 14 H 3.777041 4.656360 3.292055 3.742893 3.069470 15 H 4.271617 5.239432 4.273356 3.453297 2.172628 16 H 3.674088 4.413238 4.051314 2.748313 2.172011 6 7 8 9 10 6 H 0.000000 7 H 2.425923 0.000000 8 H 3.043373 1.752375 0.000000 9 C 3.776935 4.271567 3.674087 0.000000 10 H 4.656287 5.239403 4.413261 1.073587 0.000000 11 H 3.291821 4.273252 4.051257 1.072507 1.822152 12 C 3.742827 3.453265 2.748359 1.315955 2.092863 13 C 3.069409 2.172581 2.172044 2.492189 3.477168 14 H 4.611294 3.984270 2.916374 2.073363 2.419693 15 H 3.984248 2.455979 2.499266 3.323361 4.211156 16 H 2.916247 2.499176 3.055709 2.685185 3.744488 11 12 13 14 15 11 H 0.000000 12 C 2.090514 0.000000 13 C 2.741446 1.508124 0.000000 14 H 3.040430 1.076218 2.206879 0.000000 15 H 3.703479 2.142317 1.084993 2.425912 0.000000 16 H 2.541135 2.141652 1.084042 3.043369 1.752372 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7155796 3.2157005 2.1712556 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7776943245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685117761 A.U. after 8 cycles Convg = 0.7398D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006044731 0.000405213 -0.000276271 2 1 -0.000856441 0.000065336 0.000064673 3 1 -0.000545033 -0.000069374 -0.000113474 4 6 -0.001550730 0.000932394 -0.000061865 5 6 -0.000200656 -0.001049718 -0.001304674 6 1 -0.000022727 0.000161400 -0.000001827 7 1 0.000274591 -0.000189728 -0.000310626 8 1 0.000248364 -0.000252183 -0.000013384 9 6 0.006026125 0.000392727 0.000309509 10 1 0.000854453 0.000067644 -0.000062231 11 1 0.000563180 -0.000066809 0.000084203 12 6 0.001555918 0.000937652 0.000057943 13 6 0.000204363 -0.001049786 0.001298007 14 1 0.000021783 0.000163971 0.000001323 15 1 -0.000283363 -0.000195025 0.000310891 16 1 -0.000245099 -0.000253713 0.000017803 ------------------------------------------------------------------- Cartesian Forces: Max 0.006044731 RMS 0.001357455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000029269 Magnitude of corrector gradient = 0.0095526114 Magnitude of analytic gradient = 0.0094047246 Magnitude of difference = 0.0014296676 Angle between gradients (degrees)= 8.6039 Pt 20 Step number 7 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 = 0.31041 NET REACTION COORDINATE UP TO THIS POINT = 6.27393 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 7 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 -1.525733 -1.178005 -0.327278 2 1 0 -2.019265 -2.029641 0.104174 3 1 0 -1.068475 -1.329140 -1.286351 4 6 0 -1.481899 -0.012949 0.285758 5 6 0 -0.744160 1.188044 -0.246557 6 1 0 -1.937616 0.099192 1.254187 7 1 0 -1.217713 2.102801 0.089654 8 1 0 -0.750915 1.187591 -1.330080 9 6 0 1.525926 -1.177748 0.327348 10 1 0 2.019515 -2.029306 -0.104136 11 1 0 1.069005 -1.328941 1.286450 12 6 0 1.481900 -0.012706 -0.285789 13 6 0 0.743961 1.188156 0.246519 14 1 0 1.937497 0.099538 -1.254248 15 1 0 1.217231 2.103008 -0.089719 16 1 0 0.750789 1.187691 1.330074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074714 0.000000 3 H 1.073195 1.824353 0.000000 4 C 1.317227 2.094941 2.091603 0.000000 5 C 2.493102 3.478850 2.742730 1.506653 0.000000 6 H 2.074105 2.420976 3.041361 1.076155 2.205032 7 H 3.321505 4.209486 3.700525 2.141180 1.083546 8 H 2.683654 3.743846 2.537064 2.141628 1.083545 9 C 3.121083 3.652932 3.059062 3.225755 3.328608 10 H 3.652847 4.044149 3.379874 4.059262 4.243763 11 H 3.059341 3.380262 3.344866 3.039791 3.460187 12 C 3.225755 4.059341 3.039495 3.018405 2.529561 13 C 3.328583 4.243807 3.459970 2.529554 1.567682 14 H 3.805962 4.694112 3.328366 3.751872 3.064567 15 H 4.283145 5.252741 4.293719 3.450154 2.169980 16 H 3.677755 4.418965 4.060768 2.741719 2.172703 6 7 8 9 10 6 H 0.000000 7 H 2.426695 0.000000 8 H 3.044883 1.752471 0.000000 9 C 3.806013 4.283230 3.677758 0.000000 10 H 4.694085 5.252763 4.418897 1.074690 0.000000 11 H 3.328720 4.293979 4.060945 1.073086 1.824201 12 C 3.751951 3.450252 2.741663 1.317269 2.094924 13 C 3.064652 2.170103 2.172630 2.493092 3.478802 14 H 4.616140 3.971711 2.901236 2.074198 2.421046 15 H 3.971703 2.441542 2.500017 3.321536 4.209500 16 H 2.901397 2.500214 3.054756 2.683580 3.743754 11 12 13 14 15 11 H 0.000000 12 C 2.091625 0.000000 13 C 2.742789 1.506644 0.000000 14 H 3.041378 1.076141 2.204976 0.000000 15 H 3.700553 2.141201 1.083511 2.426686 0.000000 16 H 2.537045 2.141609 1.083577 3.044844 1.752481 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7370976 3.1550573 2.1493440 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2787869541 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686008475 A.U. after 10 cycles Convg = 0.4416D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005732307 0.001302986 0.000341458 2 1 -0.000030236 0.000682761 -0.000131143 3 1 -0.000698732 -0.000078873 0.000274181 4 6 -0.001820092 -0.000998272 -0.000785189 5 6 0.002525699 -0.001344749 -0.000691802 6 1 -0.000102690 0.000157806 0.000036843 7 1 -0.000649399 0.000485706 -0.000192257 8 1 -0.000061298 -0.000219996 -0.000300880 9 6 0.005784287 0.001364588 -0.000442165 10 1 0.000041974 0.000668071 0.000121731 11 1 0.000648585 -0.000076854 -0.000208521 12 6 0.001799181 -0.001033682 0.000825114 13 6 -0.002539945 -0.001338999 0.000730915 14 1 0.000106262 0.000142198 -0.000045298 15 1 0.000675092 0.000501711 0.000188754 16 1 0.000053619 -0.000214401 0.000278259 ------------------------------------------------------------------- Cartesian Forces: Max 0.005784287 RMS 0.001452798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525899 -1.177345 -0.326823 2 1 0 -2.013665 -2.029123 0.106655 3 1 0 -1.069263 -1.329694 -1.285186 4 6 0 -1.482094 -0.013882 0.285500 5 6 0 -0.741698 1.188370 -0.246440 6 1 0 -1.938008 0.099200 1.253940 7 1 0 -1.222511 2.102844 0.087190 8 1 0 -0.751659 1.186729 -1.330637 9 6 0 1.526091 -1.177066 0.326837 10 1 0 2.014047 -2.028789 -0.106585 11 1 0 1.069261 -1.329465 1.285253 12 6 0 1.482105 -0.013644 -0.285479 13 6 0 0.741500 1.188511 0.246400 14 1 0 1.938047 0.099452 -1.253904 15 1 0 1.222226 2.103054 -0.087241 16 1 0 0.751416 1.186921 1.330580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073007 0.000000 3 H 1.072467 1.821625 0.000000 4 C 1.315487 2.091829 2.090178 0.000000 5 C 2.493600 3.477763 2.743527 1.508826 0.000000 6 H 2.073213 2.419038 3.040332 1.076346 2.206487 7 H 3.320105 4.207072 3.699895 2.141785 1.085704 8 H 2.682525 3.741680 2.536794 2.141706 1.084245 9 C 3.121205 3.647514 3.059049 3.225506 3.326680 10 H 3.647558 4.033353 3.374112 4.054205 4.238372 11 H 3.058887 3.373878 3.343717 3.039684 3.459068 12 C 3.225523 4.054174 3.039882 3.018691 2.528173 13 C 3.326704 4.238353 3.459187 2.528172 1.562936 14 H 3.806392 4.690201 3.329768 3.752330 3.062966 15 H 4.286096 5.251998 4.297646 3.454520 2.172324 16 H 3.677351 4.414364 4.060844 2.742752 2.171723 6 7 8 9 10 6 H 0.000000 7 H 2.426485 0.000000 8 H 3.044697 1.752485 0.000000 9 C 3.806358 4.286031 3.677349 0.000000 10 H 4.690213 5.251975 4.414407 1.073027 0.000000 11 H 3.329524 4.297479 4.060772 1.072605 1.821782 12 C 3.752294 3.454468 2.742800 1.315453 2.091835 13 C 3.062923 2.172255 2.171768 2.493594 3.477785 14 H 4.616609 3.975077 2.902168 2.073149 2.418992 15 H 3.975082 2.450952 2.506374 3.320088 4.207075 16 H 2.902070 2.506256 3.056356 2.682547 3.741720 11 12 13 14 15 11 H 0.000000 12 C 2.090221 0.000000 13 C 2.743510 1.508830 0.000000 14 H 3.040380 1.076346 2.206510 0.000000 15 H 3.699909 2.141786 1.085727 2.426504 0.000000 16 H 2.536785 2.141707 1.084226 3.044706 1.752477 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387902 3.1568651 2.1502511 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3354311933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686015769 A.U. after 9 cycles Convg = 0.8276D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005150414 0.000155243 -0.000422485 2 1 -0.000998659 -0.000268219 0.000226901 3 1 -0.000403579 -0.000024832 -0.000243004 4 6 -0.001111466 0.001566864 0.000146495 5 6 -0.000861502 -0.000774596 -0.001296486 6 1 0.000046497 0.000090833 -0.000031637 7 1 0.000549518 -0.000510063 -0.000381786 8 1 0.000336555 -0.000229860 0.000089431 9 6 0.005100914 0.000098740 0.000531292 10 1 0.000989169 -0.000256454 -0.000217516 11 1 0.000457120 -0.000018129 0.000154637 12 6 0.001116991 0.001598518 -0.000171410 13 6 0.000870209 -0.000773487 0.001276541 14 1 -0.000045109 0.000099811 0.000031836 15 1 -0.000563731 -0.000521752 0.000383270 16 1 -0.000332514 -0.000232618 -0.000076078 ------------------------------------------------------------------- Cartesian Forces: Max 0.005150414 RMS 0.001216851 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000256466 Magnitude of corrector gradient = 0.0089087864 Magnitude of analytic gradient = 0.0084305919 Magnitude of difference = 0.0042417770 Angle between gradients (degrees)= 28.1469 Pt 21 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525484 -1.177838 -0.327071 2 1 0 -2.018161 -2.029269 0.105230 3 1 0 -1.069311 -1.329259 -1.286190 4 6 0 -1.481622 -0.013024 0.285605 5 6 0 -0.743622 1.187989 -0.246795 6 1 0 -1.936937 0.099131 1.254185 7 1 0 -1.218536 2.102739 0.088436 8 1 0 -0.750378 1.186912 -1.330399 9 6 0 1.525676 -1.177578 0.327136 10 1 0 2.018426 -2.028938 -0.105177 11 1 0 1.069847 -1.329012 1.286256 12 6 0 1.481622 -0.012776 -0.285627 13 6 0 0.743423 1.188117 0.246755 14 1 0 1.936876 0.099457 -1.254227 15 1 0 1.218131 2.102945 -0.088507 16 1 0 0.750201 1.187057 1.330370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074500 0.000000 3 H 1.072815 1.823837 0.000000 4 C 1.316848 2.094195 2.091176 0.000000 5 C 2.492968 3.478379 2.742800 1.506826 0.000000 6 H 2.073720 2.420078 3.040818 1.076121 2.205120 7 H 3.321001 4.208702 3.700065 2.141155 1.083832 8 H 2.683188 3.743277 2.536689 2.141502 1.083626 9 C 3.120507 3.651493 3.059376 3.225175 3.327914 10 H 3.651425 4.042067 3.379122 4.057951 4.242355 11 H 3.059644 3.379494 3.345665 3.040251 3.460376 12 C 3.225178 4.058016 3.039986 3.017801 2.528844 13 C 3.327905 4.242398 3.460218 2.528848 1.566810 14 H 3.805133 4.692751 3.328575 3.750982 3.063477 15 H 4.283441 5.252267 4.294981 3.450500 2.170408 16 H 3.676762 4.416961 4.060647 2.740942 2.172315 6 7 8 9 10 6 H 0.000000 7 H 2.426833 0.000000 8 H 3.044875 1.752428 0.000000 9 C 3.805140 4.283475 3.676772 0.000000 10 H 4.692701 5.252254 4.416914 1.074482 0.000000 11 H 3.328870 4.295159 4.060785 1.072671 1.823673 12 C 3.751012 3.450534 2.740916 1.316883 2.094190 13 C 3.063517 2.170457 2.172293 2.492968 3.478352 14 H 4.615036 3.971462 2.899947 2.073791 2.420130 15 H 3.971466 2.443083 2.501287 3.321019 4.208706 16 H 2.900017 2.501360 3.054738 2.683158 3.743236 11 12 13 14 15 11 H 0.000000 12 C 2.091136 0.000000 13 C 2.742818 1.506822 0.000000 14 H 3.040775 1.076122 2.205099 0.000000 15 H 3.700039 2.141158 1.083817 2.426822 0.000000 16 H 2.536675 2.141500 1.083636 3.044867 1.752433 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7380088 3.1563781 2.1501062 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3117463483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686013513 A.U. after 9 cycles Convg = 0.6865D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005840766 0.001014697 0.000345095 2 1 -0.000143515 0.000536537 -0.000110546 3 1 -0.000538314 -0.000108229 0.000035223 4 6 -0.001705193 -0.000553431 -0.000589862 5 6 0.001990849 -0.001215871 -0.000829474 6 1 -0.000097377 0.000173089 0.000071156 7 1 -0.000468903 0.000362457 -0.000206333 8 1 -0.000014492 -0.000214706 -0.000265189 9 6 0.005901849 0.001075388 -0.000457677 10 1 0.000152640 0.000526077 0.000102096 11 1 0.000476858 -0.000116044 0.000053979 12 6 0.001697463 -0.000587075 0.000616931 13 6 -0.001995032 -0.001213346 0.000843242 14 1 0.000092624 0.000162499 -0.000071881 15 1 0.000478925 0.000370487 0.000205450 16 1 0.000012384 -0.000212529 0.000257792 ------------------------------------------------------------------- Cartesian Forces: Max 0.005901849 RMS 0.001393558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000201773 Magnitude of corrector gradient = 0.0084404065 Magnitude of analytic gradient = 0.0096548545 Magnitude of difference = 0.0037811297 Angle between gradients (degrees)= 22.8790 Pt 21 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525851 -1.177424 -0.326944 2 1 0 -2.013968 -2.029300 0.106361 3 1 0 -1.068789 -1.329469 -1.285487 4 6 0 -1.481899 -0.013755 0.285503 5 6 0 -0.742084 1.188342 -0.246513 6 1 0 -1.937512 0.099019 1.254082 7 1 0 -1.222012 2.102753 0.087345 8 1 0 -0.751549 1.186781 -1.330630 9 6 0 1.526057 -1.177148 0.326969 10 1 0 2.014328 -2.028966 -0.106300 11 1 0 1.068850 -1.329253 1.285564 12 6 0 1.481907 -0.013517 -0.285493 13 6 0 0.741886 1.188477 0.246476 14 1 0 1.937475 0.099274 -1.254086 15 1 0 1.221659 2.102963 -0.087410 16 1 0 0.751361 1.186953 1.330592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073174 0.000000 3 H 1.072766 1.822187 0.000000 4 C 1.315732 2.092274 2.090400 0.000000 5 C 2.493513 3.477848 2.743278 1.508444 0.000000 6 H 2.073262 2.419266 3.040505 1.076312 2.206232 7 H 3.320168 4.207305 3.699769 2.141591 1.085330 8 H 2.682610 3.741901 2.536571 2.141631 1.084159 9 C 3.121176 3.647822 3.058830 3.225369 3.326993 10 H 3.647831 4.033905 3.374224 4.054404 4.238931 11 H 3.058710 3.374070 3.343621 3.039240 3.459049 12 C 3.225369 4.054389 3.039370 3.018308 2.528263 13 C 3.327000 4.238921 3.459120 2.528262 1.563715 14 H 3.805809 4.689941 3.328651 3.751697 3.062892 15 H 4.285689 5.251898 4.296875 3.453808 2.172126 16 H 3.677417 4.414755 4.060689 2.742510 2.172013 6 7 8 9 10 6 H 0.000000 7 H 2.426554 0.000000 8 H 3.044745 1.752425 0.000000 9 C 3.805844 4.285680 3.677402 0.000000 10 H 4.689989 5.251904 4.414759 1.073185 0.000000 11 H 3.328537 4.296794 4.060634 1.072884 1.822310 12 C 3.751717 3.453807 2.742509 1.315711 2.092276 13 C 3.062901 2.172124 2.172008 2.493508 3.477858 14 H 4.615889 3.974384 2.901617 2.073223 2.419241 15 H 3.974388 2.449912 2.505701 3.320165 4.207318 16 H 2.901636 2.505705 3.056279 2.682608 3.741908 11 12 13 14 15 11 H 0.000000 12 C 2.090454 0.000000 13 C 2.743278 1.508446 0.000000 14 H 3.040563 1.076307 2.206237 0.000000 15 H 3.699800 2.141601 1.085333 2.426581 0.000000 16 H 2.536556 2.141624 1.084158 3.044745 1.752423 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7384890 3.1569543 2.1503124 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3318551893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686017375 A.U. after 9 cycles Convg = 0.5775D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005067381 0.000349094 -0.000453023 2 1 -0.000901261 -0.000166580 0.000183981 3 1 -0.000542830 -0.000028183 -0.000056536 4 6 -0.001263353 0.001161875 0.000037602 5 6 -0.000314553 -0.000876975 -0.001226387 6 1 0.000014976 0.000115810 -0.000017209 7 1 0.000375032 -0.000327245 -0.000333043 8 1 0.000289014 -0.000227994 0.000043481 9 6 0.005022954 0.000311235 0.000538785 10 1 0.000896182 -0.000160257 -0.000178034 11 1 0.000589276 -0.000019315 -0.000018071 12 6 0.001261209 0.001182397 -0.000052443 13 6 0.000315133 -0.000877495 0.001225787 14 1 -0.000009223 0.000121456 0.000015354 15 1 -0.000375375 -0.000329958 0.000332801 16 1 -0.000289799 -0.000227863 -0.000043043 ------------------------------------------------------------------- Cartesian Forces: Max 0.005067381 RMS 0.001170023 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000121067 Magnitude of corrector gradient = 0.0087123051 Magnitude of analytic gradient = 0.0081061598 Magnitude of difference = 0.0028614850 Angle between gradients (degrees)= 19.1556 Pt 21 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525477 -1.177734 -0.327047 2 1 0 -2.017030 -2.029390 0.105506 3 1 0 -1.069434 -1.329184 -1.286066 4 6 0 -1.481676 -0.013184 0.285584 5 6 0 -0.743248 1.188051 -0.246689 6 1 0 -1.936944 0.099014 1.254235 7 1 0 -1.219218 2.102679 0.088303 8 1 0 -0.750540 1.186981 -1.330390 9 6 0 1.525666 -1.177469 0.327101 10 1 0 2.017317 -2.029058 -0.105453 11 1 0 1.069883 -1.328933 1.286126 12 6 0 1.481676 -0.012939 -0.285596 13 6 0 0.743049 1.188183 0.246650 14 1 0 1.936924 0.099322 -1.254256 15 1 0 1.218873 2.102884 -0.088362 16 1 0 0.750323 1.187142 1.330347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074264 0.000000 3 H 1.072674 1.823376 0.000000 4 C 1.316591 2.093828 2.090905 0.000000 5 C 2.493047 3.478288 2.742841 1.507168 0.000000 6 H 2.073607 2.419937 3.040634 1.076170 2.205377 7 H 3.320756 4.208419 3.699866 2.141186 1.084117 8 H 2.683114 3.743105 2.536680 2.141571 1.083726 9 C 3.120479 3.650421 3.059391 3.225119 3.327596 10 H 3.650376 4.039858 3.378121 4.057044 4.241516 11 H 3.059589 3.378392 3.345572 3.040187 3.460084 12 C 3.225125 4.057089 3.040000 3.017897 2.528671 13 C 3.327598 4.241549 3.459979 2.528676 1.566034 14 H 3.805104 4.691921 3.328638 3.751079 3.063307 15 H 4.283794 5.252080 4.295339 3.451166 2.170693 16 H 3.676800 4.416396 4.060669 2.741191 2.172049 6 7 8 9 10 6 H 0.000000 7 H 2.426768 0.000000 8 H 3.044916 1.752385 0.000000 9 C 3.805083 4.283781 3.676821 0.000000 10 H 4.691867 5.252042 4.416379 1.074256 0.000000 11 H 3.328822 4.295431 4.060779 1.072571 1.823266 12 C 3.751076 3.451154 2.741202 1.316610 2.093823 13 C 3.063312 2.170683 2.172065 2.493045 3.478272 14 H 4.615125 3.972045 2.900218 2.073648 2.419961 15 H 3.972058 2.444483 2.502020 3.320760 4.208414 16 H 2.900210 2.501993 3.054850 2.683103 3.743092 11 12 13 14 15 11 H 0.000000 12 C 2.090867 0.000000 13 C 2.742847 1.507167 0.000000 14 H 3.040595 1.076176 2.205375 0.000000 15 H 3.699836 2.141186 1.084122 2.426761 0.000000 16 H 2.536673 2.141576 1.083721 3.044922 1.752386 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7381839 3.1567183 2.1502615 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3207884897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686015964 A.U. after 9 cycles Convg = 0.4372D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005751778 0.000835784 0.000248881 2 1 -0.000295794 0.000419179 -0.000057317 3 1 -0.000482980 -0.000104540 -0.000066219 4 6 -0.001588314 -0.000184776 -0.000433293 5 6 0.001462555 -0.001145380 -0.000943531 6 1 -0.000069077 0.000164429 0.000046663 7 1 -0.000298250 0.000239196 -0.000229601 8 1 0.000034158 -0.000224487 -0.000211646 9 6 0.005797573 0.000869284 -0.000325117 10 1 0.000300602 0.000414539 0.000053137 11 1 0.000438110 -0.000111627 0.000129766 12 6 0.001586775 -0.000201931 0.000447285 13 6 -0.001458666 -0.001140851 0.000939464 14 1 0.000061856 0.000158236 -0.000044371 15 1 0.000295740 0.000237812 0.000230723 16 1 -0.000032512 -0.000224868 0.000215178 ------------------------------------------------------------------- Cartesian Forces: Max 0.005797573 RMS 0.001323896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000084659 Magnitude of corrector gradient = 0.0083264805 Magnitude of analytic gradient = 0.0091722183 Magnitude of difference = 0.0023880787 Angle between gradients (degrees)= 14.6822 Pt 21 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525771 -1.177490 -0.326990 2 1 0 -2.014208 -2.029459 0.106230 3 1 0 -1.068612 -1.329349 -1.285630 4 6 0 -1.481836 -0.013649 0.285521 5 6 0 -0.742352 1.188304 -0.246556 6 1 0 -1.937302 0.098920 1.254161 7 1 0 -1.221485 2.102726 0.087610 8 1 0 -0.751488 1.186906 -1.330596 9 6 0 1.525976 -1.177217 0.327023 10 1 0 2.014549 -2.029128 -0.106170 11 1 0 1.068748 -1.329132 1.285707 12 6 0 1.481842 -0.013409 -0.285517 13 6 0 0.742154 1.188437 0.246519 14 1 0 1.937246 0.099187 -1.254177 15 1 0 1.221093 2.102935 -0.087684 16 1 0 0.751319 1.187068 1.330566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073360 0.000000 3 H 1.072868 1.822521 0.000000 4 C 1.315913 2.092619 2.090535 0.000000 5 C 2.493430 3.477941 2.743118 1.508189 0.000000 6 H 2.073311 2.419433 3.040578 1.076283 2.206085 7 H 3.320286 4.207577 3.699770 2.141493 1.085082 8 H 2.682742 3.742183 2.536558 2.141629 1.084079 9 C 3.121041 3.648009 3.058706 3.225298 3.327160 10 H 3.648001 4.034352 3.374418 4.054662 4.239348 11 H 3.058646 3.374350 3.343663 3.039136 3.459103 12 C 3.225297 4.054663 3.039200 3.018190 2.528373 13 C 3.327162 4.239347 3.459132 2.528372 1.564251 14 H 3.805531 4.689971 3.328195 3.751469 3.062959 15 H 4.285291 5.251805 4.296323 3.453264 2.171844 16 H 3.677467 4.415109 4.060663 2.742412 2.172180 6 7 8 9 10 6 H 0.000000 7 H 2.426617 0.000000 8 H 3.044804 1.752407 0.000000 9 C 3.805576 4.285311 3.677448 0.000000 10 H 4.690012 5.251826 4.415094 1.073365 0.000000 11 H 3.328163 4.296307 4.060633 1.072944 1.822595 12 C 3.751503 3.453292 2.742391 1.315904 2.092621 13 C 3.062985 2.171878 2.172155 2.493427 3.477945 14 H 4.615612 3.973933 2.901424 2.073293 2.419425 15 H 3.973926 2.448860 2.504998 3.320291 4.207595 16 H 2.901480 2.505060 3.056176 2.682729 3.742175 11 12 13 14 15 11 H 0.000000 12 C 2.090578 0.000000 13 C 2.743123 1.508189 0.000000 14 H 3.040623 1.076276 2.206082 0.000000 15 H 3.699796 2.141504 1.085072 2.426641 0.000000 16 H 2.536540 2.141620 1.084087 3.044800 1.752408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7382745 3.1569849 2.1503254 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3285799263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686017026 A.U. after 8 cycles Convg = 0.9492D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005097169 0.000459197 -0.000383336 2 1 -0.000807904 -0.000057786 0.000136501 3 1 -0.000591129 -0.000036215 0.000010430 4 6 -0.001344411 0.000872632 -0.000059789 5 6 0.000054205 -0.000934170 -0.001142054 6 1 -0.000003930 0.000133387 -0.000004369 7 1 0.000240574 -0.000210040 -0.000311833 8 1 0.000251060 -0.000230266 -0.000000154 9 6 0.005068583 0.000441358 0.000435419 10 1 0.000805829 -0.000055059 -0.000133500 11 1 0.000620799 -0.000029341 -0.000058743 12 6 0.001339388 0.000881503 0.000053481 13 6 -0.000059039 -0.000936419 0.001151595 14 1 0.000009640 0.000136008 0.000001676 15 1 -0.000232857 -0.000206194 0.000310427 16 1 -0.000253638 -0.000228594 -0.000005752 ------------------------------------------------------------------- Cartesian Forces: Max 0.005097169 RMS 0.001160940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000050066 Magnitude of corrector gradient = 0.0085534198 Magnitude of analytic gradient = 0.0080432303 Magnitude of difference = 0.0018089673 Angle between gradients (degrees)= 12.0106 Pt 21 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525467 -1.177674 -0.327038 2 1 0 -2.016266 -2.029488 0.105665 3 1 0 -1.069333 -1.329139 -1.285977 4 6 0 -1.481719 -0.013290 0.285567 5 6 0 -0.743037 1.188100 -0.246621 6 1 0 -1.936988 0.098933 1.254247 7 1 0 -1.219691 2.102669 0.088255 8 1 0 -0.750724 1.187053 -1.330387 9 6 0 1.525657 -1.177405 0.327085 10 1 0 2.016569 -2.029155 -0.105611 11 1 0 1.069702 -1.328893 1.286037 12 6 0 1.481720 -0.013047 -0.285574 13 6 0 0.742838 1.188234 0.246583 14 1 0 1.936982 0.099231 -1.254258 15 1 0 1.219371 2.102876 -0.088308 16 1 0 0.750496 1.187221 1.330339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074106 0.000000 3 H 1.072643 1.823140 0.000000 4 C 1.316431 2.093600 2.090759 0.000000 5 C 2.493101 3.478231 2.742849 1.507386 0.000000 6 H 2.073533 2.419856 3.040552 1.076199 2.205541 7 H 3.320635 4.208273 3.699788 2.141232 1.084333 8 H 2.683071 3.742990 2.536672 2.141608 1.083793 9 C 3.120454 3.649697 3.059243 3.225089 3.327420 10 H 3.649666 4.038365 3.377289 4.056446 4.240995 11 H 3.059376 3.377471 3.345255 3.039984 3.459814 12 C 3.225097 4.056478 3.039865 3.017975 2.528599 13 C 3.327427 4.241020 3.459750 2.528603 1.565590 14 H 3.805098 4.691375 3.328539 3.751165 3.063244 15 H 4.284056 5.251990 4.295498 3.451641 2.170926 16 H 3.676906 4.416109 4.060660 2.741453 2.171968 6 7 8 9 10 6 H 0.000000 7 H 2.426728 0.000000 8 H 3.044924 1.752378 0.000000 9 C 3.805073 4.284024 3.676926 0.000000 10 H 4.691331 5.251946 4.416104 1.074103 0.000000 11 H 3.328646 4.295534 4.060739 1.072582 1.823076 12 C 3.751154 3.451612 2.741474 1.316439 2.093596 13 C 3.063239 2.170893 2.171994 2.493098 3.478222 14 H 4.615218 3.972491 2.900502 2.073555 2.419866 15 H 3.972511 2.445444 2.502551 3.320634 4.208266 16 H 2.900471 2.502490 3.055016 2.683067 3.742989 11 12 13 14 15 11 H 0.000000 12 C 2.090734 0.000000 13 C 2.742851 1.507386 0.000000 14 H 3.040527 1.076205 2.205545 0.000000 15 H 3.699765 2.141231 1.084346 2.426726 0.000000 16 H 2.536668 2.141613 1.083784 3.044932 1.752378 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7382365 3.1569206 2.1503404 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3249832578 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686015717 A.U. after 8 cycles Convg = 0.7038D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005657625 0.000723667 0.000152761 2 1 -0.000397495 0.000340671 -0.000023734 3 1 -0.000475083 -0.000098172 -0.000095291 4 6 -0.001519623 0.000048626 -0.000335350 5 6 0.001131711 -0.001083097 -0.000998588 6 1 -0.000053118 0.000159665 0.000032241 7 1 -0.000178034 0.000140609 -0.000250360 8 1 0.000072244 -0.000230483 -0.000173793 9 6 0.005686671 0.000740083 -0.000196806 10 1 0.000399826 0.000339057 0.000022078 11 1 0.000447275 -0.000102844 0.000132749 12 6 0.001520059 0.000040962 0.000342193 13 6 -0.001124277 -0.001078164 0.000988919 14 1 0.000046885 0.000156261 -0.000029703 15 1 0.000170351 0.000134931 0.000252068 16 1 -0.000069767 -0.000231773 0.000180615 ------------------------------------------------------------------- Cartesian Forces: Max 0.005686671 RMS 0.001280246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000034383 Magnitude of corrector gradient = 0.0083003625 Magnitude of analytic gradient = 0.0088698048 Magnitude of difference = 0.0014826534 Angle between gradients (degrees)= 9.1509 Pt 21 Step number 7 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 = 0.30998 NET REACTION COORDINATE UP TO THIS POINT = 6.58391 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 7 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 -1.553172 -1.174632 -0.327394 2 1 0 -2.049552 -2.019432 0.109363 3 1 0 -1.100584 -1.334181 -1.287406 4 6 0 -1.488989 -0.011522 0.284466 5 6 0 -0.738889 1.183349 -0.252114 6 1 0 -1.939146 0.108446 1.254935 7 1 0 -1.220519 2.101796 0.070394 8 1 0 -0.742016 1.172799 -1.336516 9 6 0 1.553394 -1.174355 0.327410 10 1 0 2.049914 -2.019107 -0.109310 11 1 0 1.100558 -1.333966 1.287496 12 6 0 1.488997 -0.011285 -0.284451 13 6 0 0.738694 1.183484 0.252087 14 1 0 1.938997 0.108669 -1.254983 15 1 0 1.220040 2.102005 -0.070520 16 1 0 0.741938 1.172981 1.336507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072770 0.000000 3 H 1.073273 1.822381 0.000000 4 C 1.315796 2.092032 2.090710 0.000000 5 C 2.495756 3.479412 2.746017 1.509399 0.000000 6 H 2.073410 2.419172 3.041029 1.076496 2.206179 7 H 3.317209 4.203966 3.696477 2.141031 1.086059 8 H 2.680808 3.740395 2.532969 2.142000 1.084458 9 C 3.174826 3.707144 3.110751 3.257318 3.339038 10 H 3.707146 4.105294 3.432589 4.087701 4.248946 11 H 3.110554 3.432354 3.387498 3.075823 3.477188 12 C 3.257302 4.087673 3.076020 3.031843 2.528175 13 C 3.339036 4.248924 3.477300 2.528173 1.561240 14 H 3.834388 4.722158 3.364806 3.759713 3.054792 15 H 4.300353 5.263917 4.321282 3.454250 2.171245 16 H 3.680678 4.414725 4.070094 2.736215 2.171790 6 7 8 9 10 6 H 0.000000 7 H 2.427551 0.000000 8 H 3.046569 1.752540 0.000000 9 C 3.834543 4.300443 3.680582 0.000000 10 H 4.722314 5.264016 4.414654 1.072783 0.000000 11 H 3.364731 4.321249 4.069937 1.073454 1.822570 12 C 3.759815 3.454346 2.736113 1.315770 2.092045 13 C 3.054871 2.171365 2.171699 2.495758 3.479439 14 H 4.619489 3.963801 2.885628 2.073356 2.419154 15 H 3.963781 2.444623 2.513132 3.317228 4.204017 16 H 2.885845 2.513360 3.057314 2.680806 3.740403 11 12 13 14 15 11 H 0.000000 12 C 2.090787 0.000000 13 C 2.746010 1.509404 0.000000 14 H 3.041115 1.076486 2.206176 0.000000 15 H 3.696536 2.141051 1.086024 2.427600 0.000000 16 H 2.532942 2.141983 1.084476 3.046561 1.752538 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7606020 3.1003997 2.1296753 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8865427989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686802064 A.U. after 9 cycles Convg = 0.9591D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003779211 0.000560916 -0.000506191 2 1 -0.001095287 -0.000334375 0.000250285 3 1 -0.000691194 0.000068554 0.000103134 4 6 -0.000996808 0.001223544 -0.000100800 5 6 -0.001443981 -0.000744231 -0.001209760 6 1 0.000100539 0.000071067 -0.000085847 7 1 0.000647801 -0.000638431 -0.000400660 8 1 0.000421979 -0.000216670 0.000227921 9 6 0.003707369 0.000512480 0.000637274 10 1 0.001087881 -0.000326121 -0.000243003 11 1 0.000765416 0.000082743 -0.000216044 12 6 0.000985257 0.001250193 0.000073184 13 6 0.001429173 -0.000752412 0.001230588 14 1 -0.000085254 0.000079928 0.000083539 15 1 -0.000622676 -0.000624451 0.000397809 16 1 -0.000431003 -0.000212734 -0.000241429 ------------------------------------------------------------------- Cartesian Forces: Max 0.003779211 RMS 0.001009544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552026 -1.174752 -0.327320 2 1 0 -2.054879 -2.018895 0.108119 3 1 0 -1.103321 -1.333215 -1.288357 4 6 0 -1.488805 -0.010798 0.284380 5 6 0 -0.741042 1.182665 -0.252363 6 1 0 -1.938254 0.108278 1.254969 7 1 0 -1.216502 2.101412 0.071412 8 1 0 -0.739617 1.172633 -1.335911 9 6 0 1.552214 -1.174482 0.327368 10 1 0 2.055163 -2.018561 -0.108070 11 1 0 1.103798 -1.332931 1.288404 12 6 0 1.488792 -0.010553 -0.284394 13 6 0 0.740845 1.182805 0.252330 14 1 0 1.938256 0.108576 -1.254987 15 1 0 1.216269 2.101622 -0.071451 16 1 0 0.739361 1.172821 1.335852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074730 0.000000 3 H 1.072398 1.823667 0.000000 4 C 1.316420 2.093791 2.090666 0.000000 5 C 2.494138 3.479382 2.744846 1.507181 0.000000 6 H 2.073397 2.419448 3.040316 1.076209 2.204466 7 H 3.317351 4.204896 3.695734 2.140313 1.083969 8 H 2.680948 3.741789 2.532552 2.141760 1.083596 9 C 3.172526 3.711095 3.112496 3.256348 3.339349 10 H 3.711050 4.115724 3.440756 4.092045 4.252932 11 H 3.112713 3.441055 3.392797 3.078585 3.479313 12 C 3.256344 4.092079 3.078381 3.031433 2.529220 13 C 3.339360 4.252970 3.479227 2.529239 1.565472 14 H 3.832697 4.725391 3.366165 3.758810 3.055743 15 H 4.296924 5.264154 4.319661 3.450560 2.169857 16 H 3.678001 4.416124 4.069664 2.733362 2.171201 6 7 8 9 10 6 H 0.000000 7 H 2.427822 0.000000 8 H 3.046677 1.752315 0.000000 9 C 3.832660 4.296834 3.678034 0.000000 10 H 4.725325 5.264047 4.416120 1.074725 0.000000 11 H 3.366345 4.319674 4.069774 1.072274 1.823546 12 C 3.758777 3.450451 2.733391 1.316437 2.093792 13 C 3.055726 2.169742 2.171263 2.494143 3.479377 14 H 4.618140 3.960207 2.882668 2.073430 2.419462 15 H 3.960281 2.436963 2.507464 3.317344 4.204878 16 H 2.882605 2.507287 3.053800 2.680970 3.741813 11 12 13 14 15 11 H 0.000000 12 C 2.090597 0.000000 13 C 2.744834 1.507183 0.000000 14 H 3.040247 1.076226 2.204489 0.000000 15 H 3.695675 2.140303 1.084015 2.427810 0.000000 16 H 2.532561 2.141779 1.083568 3.046706 1.752316 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7626243 3.1003575 2.1300761 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9036898066 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686802678 A.U. after 9 cycles Convg = 0.4661D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005563247 0.000450110 0.000618362 2 1 0.000029957 0.000650825 -0.000176778 3 1 -0.000231842 -0.000131849 -0.000335975 4 6 -0.001316628 -0.000100216 -0.000382947 5 6 0.001774901 -0.001148015 -0.000862212 6 1 -0.000051203 0.000140896 0.000062295 7 1 -0.000420977 0.000356214 -0.000197172 8 1 -0.000099221 -0.000209184 -0.000323554 9 6 0.005613856 0.000484607 -0.000704635 10 1 -0.000026015 0.000648388 0.000173134 11 1 0.000179777 -0.000144871 0.000413894 12 6 0.001326240 -0.000118698 0.000394415 13 6 -0.001751683 -0.001136364 0.000829252 14 1 0.000037175 0.000137070 -0.000054726 15 1 0.000393494 0.000335273 0.000203039 16 1 0.000105416 -0.000214185 0.000343609 ------------------------------------------------------------------- Cartesian Forces: Max 0.005613856 RMS 0.001292679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000261263 Magnitude of corrector gradient = 0.0073149997 Magnitude of analytic gradient = 0.0089559434 Magnitude of difference = 0.0039376388 Angle between gradients (degrees)= 25.5492 Pt 22 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552812 -1.174589 -0.327302 2 1 0 -2.049960 -2.019175 0.109390 3 1 0 -1.101192 -1.333744 -1.287803 4 6 0 -1.488727 -0.011337 0.284462 5 6 0 -0.739299 1.183150 -0.252325 6 1 0 -1.938229 0.108317 1.255110 7 1 0 -1.219803 2.101617 0.069871 8 1 0 -0.741540 1.172169 -1.336576 9 6 0 1.553025 -1.174315 0.327329 10 1 0 2.050297 -2.018842 -0.109343 11 1 0 1.101307 -1.333537 1.287873 12 6 0 1.488733 -0.011099 -0.284458 13 6 0 0.739107 1.183279 0.252297 14 1 0 1.938104 0.108572 -1.255153 15 1 0 1.219320 2.101819 -0.069982 16 1 0 0.741439 1.172328 1.336570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072931 0.000000 3 H 1.073244 1.822670 0.000000 4 C 1.315872 2.092139 2.090684 0.000000 5 C 2.495267 3.479016 2.745530 1.508834 0.000000 6 H 2.073263 2.418962 3.040818 1.076349 2.205688 7 H 3.316951 4.203766 3.695815 2.140781 1.085484 8 H 2.680312 3.739981 2.532060 2.141667 1.084309 9 C 3.174077 3.707126 3.111098 3.256779 3.338920 10 H 3.707110 4.106087 3.433658 4.087768 4.249122 11 H 3.111013 3.433570 3.388968 3.076251 3.477607 12 C 3.256768 4.087766 3.076329 3.031325 2.528119 13 C 3.338917 4.249120 3.477644 2.528118 1.562154 14 H 3.833263 4.721646 3.364322 3.758718 3.054319 15 H 4.299510 5.263360 4.320990 3.453198 2.171034 16 H 3.679684 4.414019 4.069768 2.735257 2.171932 6 7 8 9 10 6 H 0.000000 7 H 2.427792 0.000000 8 H 3.046421 1.752341 0.000000 9 C 3.833376 4.299603 3.679619 0.000000 10 H 4.721745 5.263444 4.413956 1.072934 0.000000 11 H 3.364342 4.321036 4.069690 1.073333 1.822755 12 C 3.758803 3.453300 2.735177 1.315860 2.092140 13 C 3.054391 2.171163 2.171855 2.495264 3.479020 14 H 4.618157 3.962359 2.884157 2.073243 2.418958 15 H 3.962327 2.443129 2.512664 3.316968 4.203798 16 H 2.884333 2.512881 3.056949 2.680293 3.739965 11 12 13 14 15 11 H 0.000000 12 C 2.090733 0.000000 13 C 2.745536 1.508835 0.000000 14 H 3.040869 1.076338 2.205673 0.000000 15 H 3.695858 2.140796 1.085442 2.427821 0.000000 16 H 2.532041 2.141654 1.084332 3.046410 1.752346 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7614688 3.1010265 2.1302103 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9057140726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686806335 A.U. after 8 cycles Convg = 0.9578D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004006176 0.000610768 -0.000461576 2 1 -0.000953859 -0.000275295 0.000214629 3 1 -0.000655582 0.000025724 0.000108731 4 6 -0.001067300 0.000960377 -0.000143301 5 6 -0.000741458 -0.000886234 -0.001185435 6 1 0.000034685 0.000100403 0.000004416 7 1 0.000397856 -0.000351555 -0.000308111 8 1 0.000361594 -0.000194607 0.000130295 9 6 0.003970647 0.000589321 0.000523883 10 1 0.000951788 -0.000273396 -0.000212217 11 1 0.000692448 0.000035076 -0.000164326 12 6 0.001055528 0.000973774 0.000132200 13 6 0.000721490 -0.000894741 0.001211427 14 1 -0.000023177 0.000103401 -0.000008311 15 1 -0.000370012 -0.000333119 0.000304817 16 1 -0.000368470 -0.000189897 -0.000147121 ------------------------------------------------------------------- Cartesian Forces: Max 0.004006176 RMS 0.000987852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000143498 Magnitude of corrector gradient = 0.0075914809 Magnitude of analytic gradient = 0.0068440419 Magnitude of difference = 0.0029198856 Angle between gradients (degrees)= 22.5822 Pt 22 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552175 -1.174713 -0.327301 2 1 0 -2.053354 -2.019115 0.108546 3 1 0 -1.102894 -1.333196 -1.288324 4 6 0 -1.488678 -0.010916 0.284400 5 6 0 -0.740551 1.182778 -0.252340 6 1 0 -1.937956 0.108185 1.255117 7 1 0 -1.217419 2.101338 0.070958 8 1 0 -0.739885 1.172579 -1.335992 9 6 0 1.552367 -1.174441 0.327337 10 1 0 2.053673 -2.018778 -0.108497 11 1 0 1.103219 -1.332940 1.288363 12 6 0 1.488671 -0.010671 -0.284403 13 6 0 0.740353 1.182919 0.252308 14 1 0 1.937960 0.108474 -1.255121 15 1 0 1.217173 2.101549 -0.070997 16 1 0 0.739646 1.172768 1.335940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074318 0.000000 3 H 1.072630 1.823487 0.000000 4 C 1.316295 2.093477 2.090626 0.000000 5 C 2.494417 3.479340 2.744938 1.507544 0.000000 6 H 2.073331 2.419369 3.040395 1.076256 2.204757 7 H 3.317105 4.204561 3.695510 2.140271 1.084286 8 H 2.680868 3.741497 2.532382 2.141734 1.083701 9 C 3.172811 3.709793 3.112230 3.256315 3.339159 10 H 3.709779 4.112759 3.438886 4.090738 4.251863 11 H 3.112317 3.439005 3.392086 3.077924 3.478806 12 C 3.256314 4.090746 3.077847 3.031196 2.528791 13 C 3.339171 4.251881 3.478785 2.528805 1.564528 14 H 3.832553 4.724068 3.365459 3.758488 3.055180 15 H 4.297542 5.263882 4.319962 3.451151 2.170186 16 H 3.678244 4.415366 4.069591 2.733546 2.171109 6 7 8 9 10 6 H 0.000000 7 H 2.427770 0.000000 8 H 3.046663 1.752182 0.000000 9 C 3.832526 4.297462 3.678259 0.000000 10 H 4.724036 5.263802 4.415368 1.074320 0.000000 11 H 3.365514 4.319919 4.069631 1.072579 1.823446 12 C 3.758460 3.451057 2.733566 1.316300 2.093481 13 C 3.055163 2.170082 2.171154 2.494422 3.479346 14 H 4.617794 3.960608 2.882658 2.073338 2.419367 15 H 3.960671 2.438727 2.508640 3.317098 4.204549 16 H 2.882606 2.508491 3.054216 2.680893 3.741528 11 12 13 14 15 11 H 0.000000 12 C 2.090589 0.000000 13 C 2.744928 1.507546 0.000000 14 H 3.040359 1.076266 2.204776 0.000000 15 H 3.695478 2.140263 1.084326 2.427763 0.000000 16 H 2.532394 2.141747 1.083680 3.046683 1.752181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7623575 3.1008559 2.1302730 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9102033203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686807105 A.U. after 8 cycles Convg = 0.7892D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005162338 0.000492133 0.000338278 2 1 -0.000211706 0.000451534 -0.000093072 3 1 -0.000344798 -0.000103370 -0.000211804 4 6 -0.001272087 0.000104561 -0.000302407 5 6 0.001130765 -0.001082721 -0.000960971 6 1 -0.000025453 0.000140645 0.000041678 7 1 -0.000218127 0.000224900 -0.000207104 8 1 -0.000008041 -0.000219565 -0.000266026 9 6 0.005183171 0.000502942 -0.000371200 10 1 0.000211656 0.000453038 0.000093009 11 1 0.000323669 -0.000110279 0.000243395 12 6 0.001280343 0.000097904 0.000304811 13 6 -0.001110270 -0.001074643 0.000935910 14 1 0.000017281 0.000140520 -0.000036791 15 1 0.000193923 0.000206260 0.000211329 16 1 0.000012014 -0.000223858 0.000280965 ------------------------------------------------------------------- Cartesian Forces: Max 0.005183171 RMS 0.001170709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000093279 Magnitude of corrector gradient = 0.0071987720 Magnitude of analytic gradient = 0.0081109132 Magnitude of difference = 0.0022966375 Angle between gradients (degrees)= 15.8548 Pt 22 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552655 -1.174598 -0.327338 2 1 0 -2.050405 -2.019313 0.109168 3 1 0 -1.101475 -1.333445 -1.288003 4 6 0 -1.488708 -0.011261 0.284443 5 6 0 -0.739639 1.183074 -0.252318 6 1 0 -1.938001 0.108139 1.255194 7 1 0 -1.219236 2.101502 0.070238 8 1 0 -0.741329 1.172353 -1.336451 9 6 0 1.552862 -1.174327 0.327372 10 1 0 2.050731 -2.018978 -0.109117 11 1 0 1.101668 -1.333230 1.288058 12 6 0 1.488713 -0.011021 -0.284444 13 6 0 0.739445 1.183203 0.252289 14 1 0 1.937902 0.108414 -1.255231 15 1 0 1.218773 2.101704 -0.070340 16 1 0 0.741203 1.172512 1.336439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073237 0.000000 3 H 1.073160 1.822902 0.000000 4 C 1.315948 2.092486 2.090623 0.000000 5 C 2.495044 3.479090 2.745257 1.508527 0.000000 6 H 2.073238 2.419104 3.040689 1.076326 2.205482 7 H 3.316936 4.203983 3.695611 2.140623 1.085156 8 H 2.680436 3.740352 2.532010 2.141686 1.084188 9 C 3.173780 3.707445 3.111311 3.256641 3.339003 10 H 3.707424 4.106942 3.434550 4.088209 4.249684 11 H 3.111286 3.434539 3.389679 3.076507 3.477780 12 C 3.256635 4.088218 3.076525 3.031282 2.528329 13 C 3.339000 4.249689 3.477787 2.528329 1.562791 14 H 3.832896 4.721801 3.364200 3.758534 3.054497 15 H 4.298955 5.263319 4.320474 3.452672 2.170800 16 H 3.679520 4.414410 4.069763 2.735053 2.171900 6 7 8 9 10 6 H 0.000000 7 H 2.427806 0.000000 8 H 3.046506 1.752280 0.000000 9 C 3.832975 4.299034 3.679474 0.000000 10 H 4.721860 5.263384 4.414357 1.073234 0.000000 11 H 3.364255 4.320539 4.069722 1.073193 1.822929 12 C 3.758597 3.452758 2.734992 1.315946 2.092486 13 C 3.054554 2.170909 2.171844 2.495041 3.479087 14 H 4.617885 3.961917 2.883894 2.073237 2.419113 15 H 3.961889 2.442058 2.511719 3.316951 4.204007 16 H 2.884029 2.511893 3.056508 2.680422 3.740335 11 12 13 14 15 11 H 0.000000 12 C 2.090646 0.000000 13 C 2.745261 1.508527 0.000000 14 H 3.040714 1.076319 2.205467 0.000000 15 H 3.695636 2.140634 1.085121 2.427821 0.000000 16 H 2.531999 2.141678 1.084204 3.046497 1.752283 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7616360 3.1010307 2.1302585 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9071646651 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686807576 A.U. after 8 cycles Convg = 0.6422D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004213534 0.000561046 -0.000335079 2 1 -0.000799855 -0.000105189 0.000144961 3 1 -0.000614027 -0.000006181 0.000065243 4 6 -0.001117949 0.000772559 -0.000152288 5 6 -0.000275479 -0.000958553 -0.001126556 6 1 0.000017252 0.000117579 0.000013402 7 1 0.000239089 -0.000188931 -0.000276600 8 1 0.000289092 -0.000201410 0.000054320 9 6 0.004199173 0.000557384 0.000357001 10 1 0.000800394 -0.000106216 -0.000145297 11 1 0.000628504 -0.000001486 -0.000085743 12 6 0.001108569 0.000776732 0.000148830 13 6 0.000258058 -0.000964470 0.001146122 14 1 -0.000009803 0.000117750 -0.000015869 15 1 -0.000215653 -0.000172846 0.000274110 16 1 -0.000293832 -0.000197767 -0.000066557 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213534 RMS 0.000992529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000049556 Magnitude of corrector gradient = 0.0073762264 Magnitude of analytic gradient = 0.0068764456 Magnitude of difference = 0.0016842596 Angle between gradients (degrees)= 12.9672 Pt 22 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552258 -1.174680 -0.327334 2 1 0 -2.052406 -2.019277 0.108707 3 1 0 -1.102583 -1.333163 -1.288300 4 6 0 -1.488678 -0.011005 0.284418 5 6 0 -0.740308 1.182852 -0.252297 6 1 0 -1.937887 0.108084 1.255195 7 1 0 -1.217891 2.101360 0.070876 8 1 0 -0.740245 1.172625 -1.336056 9 6 0 1.552453 -1.174407 0.327365 10 1 0 2.052741 -2.018938 -0.108654 11 1 0 1.102827 -1.332921 1.288336 12 6 0 1.488675 -0.010761 -0.284417 13 6 0 0.740110 1.182991 0.252264 14 1 0 1.937885 0.108367 -1.255196 15 1 0 1.217619 2.101570 -0.070922 16 1 0 0.740026 1.172810 1.336011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074069 0.000000 3 H 1.072744 1.823334 0.000000 4 C 1.316215 2.093280 2.090601 0.000000 5 C 2.494564 3.479304 2.744973 1.507785 0.000000 6 H 2.073305 2.419341 3.040442 1.076280 2.204961 7 H 3.317049 4.204462 3.695484 2.140330 1.084520 8 H 2.680807 3.741303 2.532300 2.141745 1.083808 9 C 3.172990 3.708992 3.112040 3.256352 3.339077 10 H 3.708991 4.110897 3.437721 4.089982 4.251261 11 H 3.112059 3.437747 3.391591 3.077534 3.478478 12 C 3.256351 4.089980 3.077522 3.031205 2.528657 13 C 3.339087 4.251268 3.478489 2.528668 1.564040 14 H 3.832523 4.723295 3.365048 3.758456 3.055002 15 H 4.297881 5.263717 4.320039 3.451563 2.170350 16 H 3.678586 4.415130 4.069658 2.733933 2.171223 6 7 8 9 10 6 H 0.000000 7 H 2.427789 0.000000 8 H 3.046667 1.752185 0.000000 9 C 3.832509 4.297819 3.678587 0.000000 10 H 4.723285 5.263661 4.415129 1.074074 0.000000 11 H 3.365047 4.319981 4.069658 1.072733 1.823332 12 C 3.758438 3.451491 2.733941 1.316213 2.093284 13 C 3.054991 2.170270 2.171249 2.494568 3.479313 14 H 4.617756 3.960986 2.882978 2.073298 2.419334 15 H 3.961034 2.439634 2.509330 3.317043 4.204455 16 H 2.882949 2.509225 3.054693 2.680827 3.741328 11 12 13 14 15 11 H 0.000000 12 C 2.090584 0.000000 13 C 2.744964 1.507787 0.000000 14 H 3.040425 1.076286 2.204976 0.000000 15 H 3.695469 2.140326 1.084551 2.427787 0.000000 16 H 2.532309 2.141753 1.083794 3.046680 1.752185 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7621439 3.1010064 2.1303181 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9106624990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686807573 A.U. after 8 cycles Convg = 0.4753D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004931166 0.000505106 0.000188092 2 1 -0.000359358 0.000331124 -0.000040582 3 1 -0.000404311 -0.000083164 -0.000154879 4 6 -0.001227760 0.000248140 -0.000260701 5 6 0.000749228 -0.001028201 -0.001005511 6 1 -0.000011536 0.000139121 0.000030297 7 1 -0.000094238 0.000116033 -0.000227368 8 1 0.000059790 -0.000221975 -0.000196983 9 6 0.004935743 0.000504048 -0.000193049 10 1 0.000357784 0.000333880 0.000041939 11 1 0.000399886 -0.000086238 0.000161848 12 6 0.001233666 0.000247923 0.000258793 13 6 -0.000733387 -0.001022668 0.000987852 14 1 0.000007376 0.000140680 -0.000027311 15 1 0.000075753 0.000101270 0.000230422 16 1 -0.000057468 -0.000225078 0.000207140 ------------------------------------------------------------------- Cartesian Forces: Max 0.004935743 RMS 0.001108476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000030629 Magnitude of corrector gradient = 0.0071669199 Magnitude of analytic gradient = 0.0076797447 Magnitude of difference = 0.0012969976 Angle between gradients (degrees)= 9.2103 Pt 22 Step number 6 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 = 0.31095 NET REACTION COORDINATE UP TO THIS POINT = 6.89486 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 6 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 -1.579734 -1.171675 -0.327666 2 1 0 -2.086215 -2.009322 0.112563 3 1 0 -1.134845 -1.337527 -1.290387 4 6 0 -1.495429 -0.008826 0.283357 5 6 0 -0.736836 1.177809 -0.258414 6 1 0 -1.937930 0.117515 1.256486 7 1 0 -1.216798 2.100297 0.052311 8 1 0 -0.730762 1.157493 -1.342561 9 6 0 1.579963 -1.171411 0.327719 10 1 0 2.086520 -2.008990 -0.112512 11 1 0 1.135193 -1.337307 1.290435 12 6 0 1.495420 -0.008593 -0.283381 13 6 0 0.736641 1.177920 0.258395 14 1 0 1.937712 0.117800 -1.256590 15 1 0 1.216247 2.100488 -0.052449 16 1 0 0.730702 1.157638 1.342567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073302 0.000000 3 H 1.073436 1.823371 0.000000 4 C 1.316311 2.092888 2.090966 0.000000 5 C 2.497068 3.480841 2.747781 1.509001 0.000000 6 H 2.073609 2.419501 3.041160 1.076452 2.204942 7 H 3.313896 4.201010 3.691638 2.139958 1.085310 8 H 2.678767 3.739433 2.528069 2.142108 1.084355 9 C 3.226952 3.766862 3.164813 3.288101 3.351111 10 H 3.766803 4.178801 3.495059 4.121616 4.260084 11 H 3.164888 3.495205 3.437108 3.114360 3.497033 12 C 3.288053 4.121626 3.114228 3.044071 2.528070 13 C 3.351069 4.260082 3.496950 2.528068 1.561482 14 H 3.859802 4.753021 3.399959 3.764827 3.045190 15 H 4.312807 5.274848 4.345120 3.451834 2.169860 16 H 3.681507 4.413340 4.079039 2.727310 2.171914 6 7 8 9 10 6 H 0.000000 7 H 2.429299 0.000000 8 H 3.048582 1.752364 0.000000 9 C 3.859988 4.312980 3.681452 0.000000 10 H 4.753144 5.274971 4.413243 1.073285 0.000000 11 H 3.400257 4.345335 4.079031 1.073389 1.823305 12 C 3.764968 3.451989 2.727179 1.316335 2.092889 13 C 3.045320 2.170063 2.171808 2.497070 3.480825 14 H 4.619107 3.948981 2.865154 2.073664 2.419564 15 H 3.948965 2.435299 2.518824 3.313931 4.201046 16 H 2.865460 2.519151 3.057089 2.678737 3.739389 11 12 13 14 15 11 H 0.000000 12 C 2.090967 0.000000 13 C 2.747785 1.509000 0.000000 14 H 3.041169 1.076444 2.204905 0.000000 15 H 3.691659 2.139974 1.085254 2.429304 0.000000 16 H 2.528059 2.142100 1.084377 3.048565 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): 4.7848740 3.0461218 2.1102047 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4754144071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687503611 A.U. after 9 cycles Convg = 0.5465D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003346512 0.000917088 -0.000033095 2 1 -0.000752708 -0.000016746 0.000106885 3 1 -0.000670859 0.000041799 0.000107191 4 6 -0.000992278 0.000395572 -0.000455010 5 6 -0.000641402 -0.001023473 -0.001012467 6 1 0.000055009 0.000070515 -0.000030991 7 1 0.000242585 -0.000224034 -0.000269875 8 1 0.000323601 -0.000178410 0.000167224 9 6 0.003356741 0.000955708 -0.000015171 10 1 0.000759804 -0.000025666 -0.000113701 11 1 0.000656774 0.000042897 -0.000074404 12 6 0.000975114 0.000376140 0.000470602 13 6 0.000614008 -0.001023187 0.001039523 14 1 -0.000044619 0.000063846 0.000029643 15 1 -0.000202374 -0.000198766 0.000268293 16 1 -0.000332883 -0.000173283 -0.000184648 ------------------------------------------------------------------- Cartesian Forces: Max 0.003356741 RMS 0.000849435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578834 -1.171370 -0.327451 2 1 0 -2.089368 -2.008405 0.111830 3 1 0 -1.137416 -1.336685 -1.290950 4 6 0 -1.495650 -0.008629 0.283041 5 6 0 -0.738161 1.177189 -0.258474 6 1 0 -1.937964 0.117228 1.256196 7 1 0 -1.215497 2.099995 0.052646 8 1 0 -0.728865 1.157331 -1.341978 9 6 0 1.579036 -1.171084 0.327467 10 1 0 2.089745 -2.008054 -0.111781 11 1 0 1.137547 -1.336447 1.290983 12 6 0 1.495644 -0.008394 -0.283030 13 6 0 0.737963 1.177331 0.258445 14 1 0 1.938002 0.117475 -1.256173 15 1 0 1.215312 2.100205 -0.052670 16 1 0 0.728611 1.157524 1.341920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074356 0.000000 3 H 1.072618 1.823516 0.000000 4 C 1.315898 2.093064 2.090338 0.000000 5 C 2.495439 3.480071 2.746812 1.507711 0.000000 6 H 2.073017 2.418845 3.040180 1.076342 2.203922 7 H 3.313354 4.200727 3.690816 2.139594 1.084535 8 H 2.678536 3.739840 2.527772 2.141986 1.083725 9 C 3.225067 3.768924 3.166355 3.287396 3.350689 10 H 3.768955 4.185091 3.500820 4.124153 4.261965 11 H 3.166276 3.500701 3.441197 3.116533 3.498209 12 C 3.287385 4.124108 3.116611 3.044384 2.529050 13 C 3.350704 4.261949 3.498278 2.529058 1.564017 14 H 3.858987 4.755051 3.402056 3.764977 3.046349 15 H 4.311144 5.275286 4.345214 3.450971 2.170339 16 H 3.678974 4.413302 4.078620 2.725523 2.170961 6 7 8 9 10 6 H 0.000000 7 H 2.429374 0.000000 8 H 3.048646 1.752256 0.000000 9 C 3.858960 4.311021 3.678990 0.000000 10 H 4.755063 5.275199 4.413344 1.074375 0.000000 11 H 3.401933 4.345046 4.078591 1.072671 1.823592 12 C 3.764925 3.450836 2.725569 1.315868 2.093065 13 C 3.046295 2.170177 2.171022 2.495440 3.480094 14 H 4.618995 3.948158 2.863711 2.072958 2.418787 15 H 3.948225 2.433090 2.516178 3.313326 4.200704 16 H 2.863597 2.515956 3.054103 2.678573 3.739895 11 12 13 14 15 11 H 0.000000 12 C 2.090329 0.000000 13 C 2.746795 1.507720 0.000000 14 H 3.040169 1.076351 2.203964 0.000000 15 H 3.690804 2.139589 1.084598 2.429386 0.000000 16 H 2.527788 2.142000 1.083696 3.048674 1.752258 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7884141 3.0459089 2.1106026 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5079671188 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687504077 A.U. after 8 cycles Convg = 0.8644D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004713086 0.000026084 0.000278222 2 1 -0.000110357 0.000465605 -0.000102727 3 1 -0.000213363 -0.000095983 -0.000323823 4 6 -0.000964635 0.000489947 -0.000097572 5 6 0.001163111 -0.000916463 -0.000840739 6 1 -0.000001399 0.000114460 0.000028465 7 1 -0.000136053 0.000136223 -0.000203922 8 1 -0.000051200 -0.000206867 -0.000266684 9 6 0.004694809 -0.000019670 -0.000225762 10 1 0.000102528 0.000476177 0.000110207 11 1 0.000234551 -0.000095732 0.000290255 12 6 0.000976471 0.000517536 0.000078043 13 6 -0.001131933 -0.000907397 0.000803116 14 1 -0.000004606 0.000123238 -0.000024262 15 1 0.000098795 0.000105646 0.000209834 16 1 0.000056367 -0.000212804 0.000287347 ------------------------------------------------------------------- Cartesian Forces: Max 0.004713086 RMS 0.001057300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000091143 Magnitude of corrector gradient = 0.0062827819 Magnitude of analytic gradient = 0.0073251906 Magnitude of difference = 0.0023758442 Angle between gradients (degrees)= 18.1065 Pt 23 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579506 -1.171539 -0.327589 2 1 0 -2.086385 -2.008815 0.112505 3 1 0 -1.135584 -1.337141 -1.290749 4 6 0 -1.495261 -0.008739 0.283319 5 6 0 -0.737017 1.177564 -0.258469 6 1 0 -1.937250 0.117338 1.256607 7 1 0 -1.216489 2.100172 0.052133 8 1 0 -0.730660 1.157105 -1.342541 9 6 0 1.579730 -1.171274 0.327647 10 1 0 2.086680 -2.008479 -0.112453 11 1 0 1.135986 -1.336912 1.290813 12 6 0 1.495251 -0.008498 -0.283345 13 6 0 0.736822 1.177682 0.258443 14 1 0 1.937083 0.117639 -1.256692 15 1 0 1.215969 2.100365 -0.052251 16 1 0 0.730558 1.157242 1.342538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073144 0.000000 3 H 1.073390 1.823263 0.000000 4 C 1.316211 2.092584 2.090863 0.000000 5 C 2.496569 3.480148 2.747399 1.508570 0.000000 6 H 2.073370 2.419037 3.040921 1.076355 2.204562 7 H 3.313618 4.200492 3.691205 2.139782 1.085160 8 H 2.678293 3.738743 2.527431 2.141782 1.084284 9 C 3.226469 3.766717 3.165382 3.287707 3.350804 10 H 3.766652 4.179123 3.496006 4.121394 4.259748 11 H 3.165512 3.496217 3.438675 3.114891 3.497285 12 C 3.287666 4.121417 3.114714 3.043726 2.527920 13 C 3.350769 4.259760 3.497175 2.527925 1.561857 14 H 3.858965 4.752346 3.399827 3.764118 3.044782 15 H 4.312291 5.274282 4.345126 3.451332 2.169848 16 H 3.680888 4.412716 4.079048 2.726852 2.171960 6 7 8 9 10 6 H 0.000000 7 H 2.429379 0.000000 8 H 3.048368 1.752291 0.000000 9 C 3.859098 4.312436 3.680867 0.000000 10 H 4.752414 5.274374 4.412646 1.073125 0.000000 11 H 3.400116 4.345343 4.079098 1.073328 1.823178 12 C 3.764220 3.451459 2.726758 1.316243 2.092585 13 C 3.044885 2.170017 2.171883 2.496574 3.480130 14 H 4.618130 3.948224 2.864386 2.073434 2.419099 15 H 3.948202 2.434697 2.518720 3.313649 4.200519 16 H 2.864609 2.518979 3.056928 2.678261 3.738697 11 12 13 14 15 11 H 0.000000 12 C 2.090868 0.000000 13 C 2.747418 1.508567 0.000000 14 H 3.040931 1.076350 2.204529 0.000000 15 H 3.691218 2.139791 1.085107 2.429379 0.000000 16 H 2.527419 2.141775 1.084306 3.048356 1.752297 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7862220 3.0465618 2.1106923 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4980773090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687505013 A.U. after 8 cycles Convg = 0.5420D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003467583 0.000921909 -0.000161018 2 1 -0.000753636 -0.000138852 0.000163956 3 1 -0.000616770 0.000018111 0.000097389 4 6 -0.001000916 0.000350342 -0.000368614 5 6 -0.000350643 -0.000937717 -0.001020237 6 1 0.000013315 0.000092343 0.000031959 7 1 0.000167062 -0.000152539 -0.000246893 8 1 0.000308801 -0.000167700 0.000116400 9 6 0.003485196 0.000972124 0.000099494 10 1 0.000762442 -0.000149145 -0.000171550 11 1 0.000593678 0.000017924 -0.000057091 12 6 0.000990197 0.000321839 0.000390955 13 6 0.000323605 -0.000942952 0.001046873 14 1 -0.000008097 0.000083963 -0.000033067 15 1 -0.000131775 -0.000127176 0.000244515 16 1 -0.000314875 -0.000162475 -0.000133070 ------------------------------------------------------------------- Cartesian Forces: Max 0.003485196 RMS 0.000855483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000061789 Magnitude of corrector gradient = 0.0064458405 Magnitude of analytic gradient = 0.0059269615 Magnitude of difference = 0.0019188493 Angle between gradients (degrees)= 17.1889 Pt 23 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578934 -1.171379 -0.327469 2 1 0 -2.088820 -2.008451 0.112020 3 1 0 -1.137279 -1.336657 -1.291076 4 6 0 -1.495457 -0.008647 0.283090 5 6 0 -0.737888 1.177228 -0.258412 6 1 0 -1.937574 0.117133 1.256371 7 1 0 -1.215758 2.099933 0.052631 8 1 0 -0.729079 1.157396 -1.341959 9 6 0 1.579140 -1.171092 0.327487 10 1 0 2.089196 -2.008101 -0.111969 11 1 0 1.137416 -1.336417 1.291124 12 6 0 1.495452 -0.008414 -0.283081 13 6 0 0.737690 1.177365 0.258382 14 1 0 1.937568 0.117379 -1.256363 15 1 0 1.215534 2.100140 -0.052661 16 1 0 0.728853 1.157579 1.341910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074162 0.000000 3 H 1.072806 1.823572 0.000000 4 C 1.315939 2.092979 2.090431 0.000000 5 C 2.495612 3.480056 2.746912 1.507792 0.000000 6 H 2.073025 2.418785 3.040306 1.076366 2.204000 7 H 3.313284 4.200546 3.690780 2.139498 1.084662 8 H 2.678550 3.739724 2.527749 2.141909 1.083764 9 C 3.225276 3.768491 3.166400 3.287309 3.350597 10 H 3.768518 4.184016 3.500183 4.123546 4.261476 11 H 3.166330 3.500074 3.441220 3.116268 3.498033 12 C 3.287295 4.123501 3.116338 3.044025 2.528668 13 C 3.350607 4.261456 3.498091 2.528672 1.563460 14 H 3.858696 4.754306 3.401487 3.764501 3.045858 15 H 4.311312 5.275073 4.345225 3.450969 2.170243 16 H 3.679233 4.413123 4.078760 2.725571 2.170886 6 7 8 9 10 6 H 0.000000 7 H 2.429302 0.000000 8 H 3.048594 1.752173 0.000000 9 C 3.858708 4.311218 3.679237 0.000000 10 H 4.754351 5.275013 4.413154 1.074180 0.000000 11 H 3.401408 4.345088 4.078729 1.072870 1.823655 12 C 3.764484 3.450868 2.725597 1.315909 2.092979 13 C 3.045836 2.170121 2.170922 2.495609 3.480076 14 H 4.618502 3.948095 2.863559 2.072971 2.418739 15 H 3.948161 2.433571 2.516461 3.313258 4.200530 16 H 2.863508 2.516304 3.054295 2.678573 3.739763 11 12 13 14 15 11 H 0.000000 12 C 2.090431 0.000000 13 C 2.746896 1.507799 0.000000 14 H 3.040306 1.076369 2.204026 0.000000 15 H 3.690770 2.139497 1.084710 2.429316 0.000000 16 H 2.527749 2.141917 1.083745 3.048612 1.752173 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7882153 3.0462851 2.1107784 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5129962148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687505293 A.U. after 8 cycles Convg = 0.4963D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004495230 0.000167106 0.000152001 2 1 -0.000212456 0.000368817 -0.000066911 3 1 -0.000296753 -0.000081326 -0.000211352 4 6 -0.000991880 0.000434094 -0.000101109 5 6 0.000838516 -0.000870952 -0.000889165 6 1 0.000007888 0.000117899 0.000017526 7 1 -0.000063178 0.000085893 -0.000209256 8 1 -0.000002519 -0.000212012 -0.000245863 9 6 0.004475036 0.000120199 -0.000093003 10 1 0.000204367 0.000378763 0.000074072 11 1 0.000321794 -0.000079310 0.000170996 12 6 0.000997306 0.000463375 0.000081402 13 6 -0.000813611 -0.000863708 0.000863918 14 1 -0.000009450 0.000125472 -0.000016101 15 1 0.000035094 0.000062169 0.000213128 16 1 0.000005076 -0.000216480 0.000259719 ------------------------------------------------------------------- Cartesian Forces: Max 0.004495230 RMS 0.001001278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000046922 Magnitude of corrector gradient = 0.0062691627 Magnitude of analytic gradient = 0.0069370579 Magnitude of difference = 0.0016279761 Angle between gradients (degrees)= 12.9265 Pt 23 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579410 -1.171495 -0.327594 2 1 0 -2.086572 -2.008806 0.112421 3 1 0 -1.135937 -1.336930 -1.290916 4 6 0 -1.495265 -0.008737 0.283281 5 6 0 -0.737240 1.177506 -0.258475 6 1 0 -1.937139 0.117204 1.256647 7 1 0 -1.216342 2.100110 0.052293 8 1 0 -0.730548 1.157183 -1.342475 9 6 0 1.579632 -1.171229 0.327650 10 1 0 2.086867 -2.008470 -0.112372 11 1 0 1.136348 -1.336694 1.290984 12 6 0 1.495253 -0.008497 -0.283306 13 6 0 0.737046 1.177626 0.258449 14 1 0 1.936993 0.117502 -1.256723 15 1 0 1.215862 2.100304 -0.052397 16 1 0 0.730421 1.157324 1.342464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073273 0.000000 3 H 1.073326 1.823316 0.000000 4 C 1.316151 2.092633 2.090768 0.000000 5 C 2.496364 3.480064 2.747232 1.508402 0.000000 6 H 2.073290 2.418987 3.040807 1.076362 2.204448 7 H 3.313538 4.200489 3.691060 2.139717 1.085040 8 H 2.678301 3.738852 2.527371 2.141786 1.084211 9 C 3.226282 3.766817 3.165680 3.287606 3.350821 10 H 3.766754 4.179489 3.496626 4.121546 4.259973 11 H 3.165821 3.496850 3.439402 3.115175 3.497478 12 C 3.287565 4.121567 3.114992 3.043719 2.528092 13 C 3.350789 4.259987 3.497369 2.528100 1.562284 14 H 3.858742 4.752349 3.399918 3.764033 3.044935 15 H 4.312070 5.274279 4.345051 3.451224 2.169939 16 H 3.680735 4.412804 4.079128 2.726765 2.171967 6 7 8 9 10 6 H 0.000000 7 H 2.429390 0.000000 8 H 3.048418 1.752279 0.000000 9 C 3.858857 4.312187 3.680727 0.000000 10 H 4.752402 5.274346 4.412747 1.073256 0.000000 11 H 3.400194 4.345241 4.079194 1.073263 1.823233 12 C 3.764117 3.451318 2.726690 1.316181 2.092634 13 C 3.045022 2.170069 2.171913 2.496370 3.480048 14 H 4.618000 3.948136 2.864274 2.073348 2.419041 15 H 3.948126 2.434456 2.518390 3.313562 4.200508 16 H 2.864453 2.518585 3.056686 2.678277 3.738816 11 12 13 14 15 11 H 0.000000 12 C 2.090768 0.000000 13 C 2.747248 1.508398 0.000000 14 H 3.040810 1.076360 2.204423 0.000000 15 H 3.691063 2.139723 1.084999 2.429389 0.000000 16 H 2.527360 2.141783 1.084226 3.048412 1.752284 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7865481 3.0465144 2.1107327 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5006183107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687505568 A.U. after 8 cycles Convg = 0.4204D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003602768 0.000799142 -0.000152855 2 1 -0.000682572 -0.000073529 0.000135728 3 1 -0.000576153 0.000000165 0.000064959 4 6 -0.001012851 0.000368013 -0.000300784 5 6 -0.000084346 -0.000936658 -0.000976918 6 1 0.000013958 0.000099050 0.000027541 7 1 0.000112294 -0.000094221 -0.000237393 8 1 0.000268501 -0.000172821 0.000068710 9 6 0.003621557 0.000847015 0.000093188 10 1 0.000690896 -0.000083002 -0.000142757 11 1 0.000551796 -0.000001272 -0.000024494 12 6 0.001005838 0.000340203 0.000321634 13 6 0.000063104 -0.000940037 0.000995472 14 1 -0.000011450 0.000091623 -0.000027735 15 1 -0.000085280 -0.000074559 0.000235818 16 1 -0.000272524 -0.000169113 -0.000080114 ------------------------------------------------------------------- Cartesian Forces: Max 0.003621557 RMS 0.000862430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000029698 Magnitude of corrector gradient = 0.0063808535 Magnitude of analytic gradient = 0.0059750915 Magnitude of difference = 0.0012952899 Angle between gradients (degrees)= 11.4333 Pt 23 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31316 NET REACTION COORDINATE UP TO THIS POINT = 7.20803 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605175 -1.168017 -0.327684 2 1 0 -2.127500 -1.997292 0.114365 3 1 0 -1.173287 -1.339533 -1.294478 4 6 0 -1.502643 -0.006038 0.281630 5 6 0 -0.736202 1.171181 -0.264440 6 1 0 -1.938062 0.126006 1.257268 7 1 0 -1.212780 2.098367 0.034704 8 1 0 -0.717004 1.142044 -1.347543 9 6 0 1.605297 -1.167706 0.327625 10 1 0 2.127937 -1.996908 -0.114337 11 1 0 1.173062 -1.339301 1.294446 12 6 0 1.502689 -0.005797 -0.281541 13 6 0 0.736013 1.171362 0.264398 14 1 0 1.938425 0.126228 -1.257058 15 1 0 1.212835 2.098586 -0.034670 16 1 0 0.716608 1.142316 1.347441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075141 0.000000 3 H 1.072677 1.824283 0.000000 4 C 1.316043 2.093684 2.090646 0.000000 5 C 2.496190 3.481153 2.748765 1.507140 0.000000 6 H 2.073013 2.418783 3.040411 1.076520 2.202829 7 H 3.309767 4.197318 3.686114 2.138578 1.084567 8 H 2.676816 3.739266 2.523734 2.142319 1.083665 9 C 3.276670 3.829813 3.221998 3.318265 3.362076 10 H 3.829975 4.261578 3.566925 4.159503 4.273478 11 H 3.221683 3.566406 3.493978 3.156387 3.518229 12 C 3.318389 4.159455 3.156856 3.057644 2.529467 13 C 3.362205 4.273475 3.518539 2.529457 1.564317 14 H 3.885346 4.787681 3.439856 3.771738 3.038231 15 H 4.324088 5.287369 4.370510 3.450118 2.170626 16 H 3.678907 4.412093 4.087910 2.716569 2.170173 6 7 8 9 10 6 H 0.000000 7 H 2.431235 0.000000 8 H 3.050960 1.752414 0.000000 9 C 3.885013 4.323724 3.678888 0.000000 10 H 4.787527 5.287143 4.412200 1.075202 0.000000 11 H 3.439127 4.369982 4.087729 1.072854 1.824528 12 C 3.771482 3.449824 2.716788 1.315920 2.093661 13 C 3.037967 2.170228 2.170362 2.496176 3.481211 14 H 4.620497 3.935489 2.844534 2.072790 2.418560 15 H 3.935521 2.426606 2.522476 3.309676 4.197241 16 H 2.843992 2.521874 3.052570 2.676938 3.739434 11 12 13 14 15 11 H 0.000000 12 C 2.090603 0.000000 13 C 2.748716 1.507165 0.000000 14 H 3.040350 1.076536 2.202936 0.000000 15 H 3.686082 2.138549 1.084686 2.431237 0.000000 16 H 2.523803 2.142351 1.083606 3.051014 1.752405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8160297 2.9918048 2.0910252 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1027925809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688101822 A.U. after 9 cycles Convg = 0.5399D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004873786 -0.000134642 0.000513554 2 1 0.000412431 0.000855789 -0.000266778 3 1 -0.000018159 -0.000114497 -0.000311030 4 6 -0.000829735 -0.000030296 -0.000070296 5 6 0.001836956 -0.000571461 -0.000832891 6 1 0.000050025 0.000109966 -0.000056886 7 1 -0.000174068 0.000142538 -0.000190595 8 1 -0.000282387 -0.000224701 -0.000325783 9 6 0.004833660 -0.000312735 -0.000313601 10 1 -0.000440810 0.000887843 0.000290123 11 1 0.000081481 -0.000114623 0.000195476 12 6 0.000848954 0.000091712 -0.000019478 13 6 -0.001769952 -0.000571252 0.000759360 14 1 -0.000065014 0.000137526 0.000061818 15 1 0.000091780 0.000086372 0.000196679 16 1 0.000298625 -0.000237540 0.000370328 ------------------------------------------------------------------- Cartesian Forces: Max 0.004873786 RMS 0.001121423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606144 -1.168083 -0.327879 2 1 0 -2.121158 -1.997785 0.115870 3 1 0 -1.170238 -1.340197 -1.293799 4 6 0 -1.502007 -0.006455 0.281901 5 6 0 -0.734329 1.171850 -0.264737 6 1 0 -1.936489 0.126230 1.257786 7 1 0 -1.213822 2.098604 0.033748 8 1 0 -0.720089 1.141459 -1.348676 9 6 0 1.606352 -1.167849 0.327953 10 1 0 2.121382 -1.997460 -0.115824 11 1 0 1.170715 -1.339996 1.293838 12 6 0 1.502001 -0.006187 -0.281942 13 6 0 0.734144 1.171970 0.264712 14 1 0 1.936334 0.126613 -1.257873 15 1 0 1.213195 2.098802 -0.033881 16 1 0 0.720030 1.141573 1.348699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072641 0.000000 3 H 1.073610 1.823140 0.000000 4 C 1.316076 2.091963 2.090878 0.000000 5 C 2.497866 3.480624 2.749430 1.508822 0.000000 6 H 2.073332 2.418577 3.041074 1.076443 2.203766 7 H 3.309975 4.196476 3.686412 2.139136 1.085302 8 H 2.676024 3.736675 2.522748 2.141935 1.084459 9 C 3.278757 3.824671 3.220129 3.318562 3.362181 10 H 3.824563 4.248862 3.557299 4.153460 4.268699 11 H 3.220321 3.557629 3.489402 3.153695 3.516777 12 C 3.318536 4.153553 3.153458 3.056466 2.527695 13 C 3.362136 4.268753 3.516619 2.527717 1.561003 14 H 3.884621 4.781577 3.435638 3.769721 3.035009 15 H 4.325233 5.284161 4.369766 3.450238 2.169189 16 H 3.681916 4.409964 4.088409 2.719094 2.172383 6 7 8 9 10 6 H 0.000000 7 H 2.431209 0.000000 8 H 3.050240 1.752426 0.000000 9 C 3.884707 4.325466 3.681890 0.000000 10 H 4.781545 5.284288 4.409841 1.072589 0.000000 11 H 3.435962 4.370105 4.088476 1.073475 1.822957 12 C 3.769816 3.450435 2.718951 1.316177 2.091984 13 C 3.035136 2.169463 2.172268 2.497899 3.480592 14 H 4.618148 3.934529 2.845126 2.073491 2.418720 15 H 3.934457 2.427959 2.526416 3.310061 4.196532 16 H 2.845396 2.526813 3.057740 2.675989 3.736595 11 12 13 14 15 11 H 0.000000 12 C 2.090905 0.000000 13 C 2.749484 1.508803 0.000000 14 H 3.041108 1.076439 2.203700 0.000000 15 H 3.686458 2.139140 1.085203 2.431176 0.000000 16 H 2.522758 2.141920 1.084504 3.050205 1.752434 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8129297 2.9933212 2.0915069 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1076792377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688108911 A.U. after 9 cycles Convg = 0.3690D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002708780 0.001028639 -0.000359139 2 1 -0.000892357 -0.000416484 0.000296656 3 1 -0.000587754 0.000053974 0.000140354 4 6 -0.000759137 0.000491511 -0.000337158 5 6 -0.000582871 -0.000917040 -0.000895803 6 1 0.000036040 0.000045385 0.000019466 7 1 0.000163378 -0.000189712 -0.000238702 8 1 0.000367275 -0.000117231 0.000234585 9 6 0.002736525 0.001180117 0.000211170 10 1 0.000915703 -0.000443854 -0.000315913 11 1 0.000536979 0.000050620 -0.000053533 12 6 0.000755702 0.000388491 0.000402421 13 6 0.000529772 -0.000931729 0.000951383 14 1 -0.000031226 0.000026247 -0.000020650 15 1 -0.000103258 -0.000141259 0.000232643 16 1 -0.000375990 -0.000107672 -0.000267779 ------------------------------------------------------------------- Cartesian Forces: Max 0.002736525 RMS 0.000747168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000170797 Magnitude of corrector gradient = 0.0059808993 Magnitude of analytic gradient = 0.0051765299 Magnitude of difference = 0.0030284587 Angle between gradients (degrees)= 30.4207 Pt 24 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605249 -1.167898 -0.327823 2 1 0 -2.126149 -1.997095 0.114806 3 1 0 -1.172745 -1.339474 -1.294538 4 6 0 -1.502270 -0.006165 0.281484 5 6 0 -0.735741 1.171233 -0.264611 6 1 0 -1.937205 0.125799 1.257209 7 1 0 -1.213222 2.098225 0.034170 8 1 0 -0.717497 1.141803 -1.347732 9 6 0 1.605359 -1.167599 0.327767 10 1 0 2.126549 -1.996720 -0.114789 11 1 0 1.172544 -1.339281 1.294481 12 6 0 1.502324 -0.005935 -0.281408 13 6 0 0.735561 1.171384 0.264580 14 1 0 1.937478 0.126040 -1.257038 15 1 0 1.213176 2.098437 -0.034134 16 1 0 0.717178 1.142022 1.347662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074628 0.000000 3 H 1.072863 1.824197 0.000000 4 C 1.315859 2.093038 2.090489 0.000000 5 C 2.496313 3.480732 2.748704 1.507334 0.000000 6 H 2.072721 2.418153 3.040203 1.076393 2.202813 7 H 3.309423 4.196615 3.685766 2.138497 1.084699 8 H 2.676385 3.738449 2.523255 2.141972 1.083675 9 C 3.276859 3.828521 3.221689 3.317895 3.361814 10 H 3.828661 4.258891 3.564985 4.157844 4.272128 11 H 3.221394 3.564509 3.493336 3.155628 3.517812 12 C 3.318029 4.157826 3.156065 3.056866 2.528822 13 C 3.361930 4.272127 3.518080 2.528793 1.563576 14 H 3.884409 4.785679 3.438405 3.770464 3.037012 15 H 4.324202 5.286460 4.370409 3.450017 2.170508 16 H 3.679219 4.411179 4.087891 2.716803 2.170541 6 7 8 9 10 6 H 0.000000 7 H 2.431139 0.000000 8 H 3.050519 1.752181 0.000000 9 C 3.884134 4.323911 3.679171 0.000000 10 H 4.785557 5.286287 4.411244 1.074680 0.000000 11 H 3.437787 4.369978 4.087704 1.073006 1.824389 12 C 3.770285 3.449822 2.716976 1.315740 2.092998 13 C 3.036813 2.170225 2.170669 2.496274 3.480755 14 H 4.618940 3.934926 2.844098 2.072538 2.417973 15 H 3.934942 2.427360 2.523527 3.309346 4.196554 16 H 2.843701 2.523099 3.053431 2.676453 3.738555 11 12 13 14 15 11 H 0.000000 12 C 2.090452 0.000000 13 C 2.748652 1.507352 0.000000 14 H 3.040155 1.076398 2.202878 0.000000 15 H 3.685753 2.138489 1.084792 2.431143 0.000000 16 H 2.523301 2.141992 1.083636 3.050544 1.752171 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8163248 2.9927176 2.0915636 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1254952340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688107612 A.U. after 8 cycles Convg = 0.9279D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004467421 -0.000089349 0.000227721 2 1 0.000160020 0.000572940 -0.000179982 3 1 -0.000141621 -0.000107695 -0.000221234 4 6 -0.000807408 0.000215073 -0.000030942 5 6 0.001337968 -0.000585739 -0.000787561 6 1 0.000008432 0.000127483 0.000036068 7 1 -0.000085531 0.000098353 -0.000177871 8 1 -0.000129944 -0.000210152 -0.000322647 9 6 0.004441980 -0.000259785 -0.000059070 10 1 -0.000184626 0.000599138 0.000199536 11 1 0.000194156 -0.000104894 0.000128240 12 6 0.000807636 0.000337809 -0.000051002 13 6 -0.001285715 -0.000574406 0.000739265 14 1 -0.000013603 0.000148097 -0.000035056 15 1 0.000025830 0.000052802 0.000182436 16 1 0.000139847 -0.000219675 0.000352100 ------------------------------------------------------------------- Cartesian Forces: Max 0.004467421 RMS 0.001000199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000134542 Magnitude of corrector gradient = 0.0055684379 Magnitude of analytic gradient = 0.0069295844 Magnitude of difference = 0.0027127654 Angle between gradients (degrees)= 21.7747 Pt 24 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605982 -1.168065 -0.327984 2 1 0 -2.121749 -1.997776 0.115554 3 1 0 -1.170622 -1.339927 -1.294086 4 6 0 -1.501936 -0.006399 0.281840 5 6 0 -0.734617 1.171749 -0.264685 6 1 0 -1.936407 0.126051 1.257763 7 1 0 -1.213708 2.098470 0.033919 8 1 0 -0.719720 1.141561 -1.348473 9 6 0 1.606173 -1.167834 0.328040 10 1 0 2.121997 -1.997450 -0.115513 11 1 0 1.170990 -1.339741 1.294091 12 6 0 1.501936 -0.006124 -0.281865 13 6 0 0.734433 1.171880 0.264661 14 1 0 1.936365 0.126435 -1.257791 15 1 0 1.213176 2.098672 -0.034023 16 1 0 0.719605 1.141697 1.348478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072922 0.000000 3 H 1.073511 1.823318 0.000000 4 C 1.316122 2.092224 2.090839 0.000000 5 C 2.497602 3.480605 2.749234 1.508477 0.000000 6 H 2.073285 2.418601 3.040962 1.076445 2.203551 7 H 3.309849 4.196479 3.686195 2.138928 1.085129 8 H 2.676047 3.736910 2.522708 2.141866 1.084310 9 C 3.278461 3.825096 3.220481 3.318344 3.362182 10 H 3.825029 4.250032 3.558470 4.153921 4.269229 11 H 3.220586 3.558664 3.490244 3.153884 3.516917 12 C 3.318341 4.154000 3.153758 3.056306 2.527815 13 C 3.362160 4.269278 3.516832 2.527842 1.561511 14 H 3.884391 4.781907 3.435827 3.769618 3.035306 15 H 4.325002 5.284410 4.369694 3.450062 2.169398 16 H 3.681560 4.410180 4.088345 2.718655 2.172086 6 7 8 9 10 6 H 0.000000 7 H 2.431157 0.000000 8 H 3.050255 1.752343 0.000000 9 C 3.884379 4.325157 3.681546 0.000000 10 H 4.781818 5.284488 4.410094 1.072882 0.000000 11 H 3.435954 4.369910 4.088372 1.073402 1.823178 12 C 3.769632 3.450182 2.718564 1.316214 2.092254 13 C 3.035358 2.169577 2.172023 2.497641 3.480592 14 H 4.618049 3.934514 2.844907 2.073407 2.418707 15 H 3.934441 2.427835 2.525853 3.309924 4.196524 16 H 2.845025 2.526099 3.056992 2.676048 3.736873 11 12 13 14 15 11 H 0.000000 12 C 2.090861 0.000000 13 C 2.749281 1.508458 0.000000 14 H 3.040982 1.076444 2.203511 0.000000 15 H 3.686238 2.138919 1.085058 2.431118 0.000000 16 H 2.522745 2.141858 1.084338 3.050230 1.752348 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8133619 2.9933757 2.0915987 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1120678544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688110448 A.U. after 8 cycles Convg = 0.7105D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002936960 0.000960847 -0.000242650 2 1 -0.000741870 -0.000269315 0.000231364 3 1 -0.000529999 0.000025087 0.000092726 4 6 -0.000827882 0.000315384 -0.000310488 5 6 -0.000191030 -0.000871948 -0.000883912 6 1 0.000036401 0.000058284 0.000017561 7 1 0.000098324 -0.000099609 -0.000217547 8 1 0.000282430 -0.000131136 0.000129847 9 6 0.002954777 0.001096294 0.000118416 10 1 0.000760338 -0.000289977 -0.000246153 11 1 0.000489524 0.000020611 -0.000022702 12 6 0.000836262 0.000215465 0.000369532 13 6 0.000150629 -0.000886099 0.000919704 14 1 -0.000036535 0.000044996 -0.000018172 15 1 -0.000058038 -0.000063932 0.000213011 16 1 -0.000286369 -0.000124953 -0.000150539 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954777 RMS 0.000747806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000079801 Magnitude of corrector gradient = 0.0057932462 Magnitude of analytic gradient = 0.0051809553 Magnitude of difference = 0.0021199963 Angle between gradients (degrees)= 21.3498 Pt 24 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605356 -1.167883 -0.327869 2 1 0 -2.125019 -1.997297 0.114993 3 1 0 -1.172311 -1.339482 -1.294479 4 6 0 -1.502198 -0.006258 0.281543 5 6 0 -0.735453 1.171341 -0.264588 6 1 0 -1.936926 0.125737 1.257374 7 1 0 -1.213369 2.098240 0.034188 8 1 0 -0.717997 1.141825 -1.347846 9 6 0 1.605473 -1.167590 0.327828 10 1 0 2.125395 -1.996926 -0.114966 11 1 0 1.172170 -1.339298 1.294421 12 6 0 1.502254 -0.006025 -0.281478 13 6 0 0.735272 1.171484 0.264556 14 1 0 1.937139 0.126006 -1.257237 15 1 0 1.213214 2.098451 -0.034184 16 1 0 0.717734 1.142026 1.347793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074292 0.000000 3 H 1.072992 1.824002 0.000000 4 C 1.315825 2.092816 2.090492 0.000000 5 C 2.496538 3.480695 2.748773 1.507612 0.000000 6 H 2.072772 2.418199 3.040306 1.076410 2.202996 7 H 3.309426 4.196553 3.685781 2.138579 1.084810 8 H 2.676287 3.738140 2.523120 2.141955 1.083801 9 C 3.277096 3.827568 3.221414 3.317899 3.361768 10 H 3.827681 4.256630 3.563474 4.156851 4.271387 11 H 3.221158 3.563070 3.492706 3.155180 3.517505 12 C 3.318028 4.156857 3.155563 3.056751 2.528598 13 C 3.361866 4.271393 3.517729 2.528564 1.563018 14 H 3.884217 4.784616 3.437691 3.770195 3.036581 15 H 4.324295 5.285944 4.370178 3.450065 2.170236 16 H 3.679711 4.410939 4.088002 2.717268 2.170802 6 7 8 9 10 6 H 0.000000 7 H 2.431149 0.000000 8 H 3.050474 1.752182 0.000000 9 C 3.883985 4.324088 3.679646 0.000000 10 H 4.784502 5.285828 4.410967 1.074329 0.000000 11 H 3.437176 4.369857 4.087821 1.073098 1.824140 12 C 3.770065 3.449955 2.717392 1.315728 2.092777 13 C 3.036431 2.170057 2.170879 2.496501 3.480703 14 H 4.618619 3.934868 2.844265 2.072636 2.418069 15 H 3.934857 2.427546 2.523969 3.309372 4.196511 16 H 2.843983 2.523700 3.054144 2.676329 3.738207 11 12 13 14 15 11 H 0.000000 12 C 2.090462 0.000000 13 C 2.748732 1.507628 0.000000 14 H 3.040271 1.076411 2.203035 0.000000 15 H 3.685782 2.138578 1.084870 2.431145 0.000000 16 H 2.523159 2.141966 1.083779 3.050480 1.752173 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158711 2.9930034 2.0916669 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1272518709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688109798 A.U. after 8 cycles Convg = 0.5669D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004162632 0.000012082 0.000088121 2 1 -0.000029692 0.000411493 -0.000103856 3 1 -0.000220108 -0.000080281 -0.000161306 4 6 -0.000776906 0.000340349 -0.000029331 5 6 0.000944716 -0.000640114 -0.000817838 6 1 0.000013082 0.000116111 0.000027627 7 1 -0.000032514 0.000049739 -0.000186589 8 1 -0.000040095 -0.000197353 -0.000234741 9 6 0.004146146 -0.000124484 0.000041165 10 1 0.000011457 0.000430050 0.000117758 11 1 0.000259629 -0.000077043 0.000092896 12 6 0.000769110 0.000443730 -0.000037486 13 6 -0.000908947 -0.000631821 0.000790014 14 1 -0.000013694 0.000130148 -0.000027563 15 1 -0.000004966 0.000020575 0.000189057 16 1 0.000045414 -0.000203180 0.000252072 ------------------------------------------------------------------- Cartesian Forces: Max 0.004162632 RMS 0.000921119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000056739 Magnitude of corrector gradient = 0.0055296384 Magnitude of analytic gradient = 0.0063816962 Magnitude of difference = 0.0017909776 Angle between gradients (degrees)= 15.2389 Pt 24 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605850 -1.168055 -0.327996 2 1 0 -2.122146 -1.997814 0.115437 3 1 0 -1.170837 -1.339770 -1.294206 4 6 0 -1.501937 -0.006362 0.281809 5 6 0 -0.734847 1.171686 -0.264664 6 1 0 -1.936398 0.125914 1.257751 7 1 0 -1.213624 2.098415 0.034098 8 1 0 -0.719493 1.141718 -1.348344 9 6 0 1.606034 -1.167818 0.328041 10 1 0 2.122420 -1.997482 -0.115393 11 1 0 1.171132 -1.339584 1.294198 12 6 0 1.501940 -0.006086 -0.281826 13 6 0 0.734663 1.171823 0.264638 14 1 0 1.936411 0.126289 -1.257749 15 1 0 1.213169 2.098623 -0.034179 16 1 0 0.719343 1.141867 1.348335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073170 0.000000 3 H 1.073445 1.823486 0.000000 4 C 1.316128 2.092421 2.090796 0.000000 5 C 2.497408 3.480633 2.749083 1.508262 0.000000 6 H 2.073213 2.418596 3.040855 1.076437 2.203431 7 H 3.309801 4.196561 3.686101 2.138824 1.085040 8 H 2.676152 3.737212 2.522781 2.141892 1.084202 9 C 3.278198 3.825365 3.220600 3.318222 3.362187 10 H 3.825330 4.250838 3.559175 4.154310 4.269647 11 H 3.220647 3.559274 3.490652 3.153999 3.517000 12 C 3.318232 4.154372 3.153945 3.056298 2.527976 13 C 3.362179 4.269686 3.516963 2.528002 1.561929 14 H 3.884247 4.782190 3.435934 3.769624 3.035571 15 H 4.324857 5.284649 4.369634 3.450016 2.169586 16 H 3.681352 4.410408 4.088316 2.718454 2.171941 6 7 8 9 10 6 H 0.000000 7 H 2.431149 0.000000 8 H 3.050318 1.752307 0.000000 9 C 3.884189 4.324945 3.681344 0.000000 10 H 4.782085 5.284686 4.410353 1.073141 0.000000 11 H 3.435951 4.369754 4.088318 1.073360 1.823383 12 C 3.769601 3.450076 2.718397 1.316204 2.092451 13 C 3.035583 2.169688 2.171909 2.497444 3.480630 14 H 4.618050 3.934574 2.844842 2.073304 2.418673 15 H 3.934518 2.427753 2.525446 3.309861 4.196595 16 H 2.844877 2.525582 3.056522 2.676166 3.737197 11 12 13 14 15 11 H 0.000000 12 C 2.090813 0.000000 13 C 2.749120 1.508246 0.000000 14 H 3.040866 1.076436 2.203407 0.000000 15 H 3.686139 2.138812 1.084997 2.431112 0.000000 16 H 2.522824 2.141887 1.084219 3.050300 1.752310 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8136173 2.9933679 2.0916239 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1132243288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688110558 A.U. after 8 cycles Convg = 0.5008D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003117092 0.000852378 -0.000165535 2 1 -0.000618304 -0.000138227 0.000169064 3 1 -0.000491897 0.000004501 0.000061015 4 6 -0.000853905 0.000228780 -0.000290337 5 6 0.000090218 -0.000823432 -0.000840227 6 1 0.000033024 0.000073697 0.000020961 7 1 0.000060154 -0.000056205 -0.000210948 8 1 0.000221923 -0.000147663 0.000056673 9 6 0.003129141 0.000962951 0.000066291 10 1 0.000631797 -0.000153027 -0.000179826 11 1 0.000460947 0.000000156 -0.000006554 12 6 0.000866218 0.000143133 0.000340078 13 6 -0.000116970 -0.000833553 0.000862116 14 1 -0.000034943 0.000064557 -0.000021647 15 1 -0.000036786 -0.000034008 0.000208013 16 1 -0.000223526 -0.000144038 -0.000069134 ------------------------------------------------------------------- Cartesian Forces: Max 0.003129141 RMS 0.000755429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000034314 Magnitude of corrector gradient = 0.0056851784 Magnitude of analytic gradient = 0.0052337680 Magnitude of difference = 0.0014342621 Angle between gradients (degrees)= 14.3369 Pt 24 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605402 -1.167889 -0.327896 2 1 0 -2.124286 -1.997454 0.115090 3 1 0 -1.172010 -1.339483 -1.294432 4 6 0 -1.502158 -0.006309 0.281587 5 6 0 -0.735262 1.171416 -0.264554 6 1 0 -1.936786 0.125701 1.257473 7 1 0 -1.213430 2.098265 0.034259 8 1 0 -0.718324 1.141873 -1.347908 9 6 0 1.605526 -1.167602 0.327866 10 1 0 2.124647 -1.997086 -0.115058 11 1 0 1.171917 -1.339302 1.294377 12 6 0 1.502213 -0.006074 -0.281532 13 6 0 0.735081 1.171555 0.264524 14 1 0 1.936963 0.125984 -1.257357 15 1 0 1.213204 2.098471 -0.034279 16 1 0 0.718088 1.142065 1.347865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074083 0.000000 3 H 1.073064 1.823872 0.000000 4 C 1.315825 2.092706 2.090499 0.000000 5 C 2.496699 3.480698 2.748820 1.507793 0.000000 6 H 2.072821 2.418260 3.040373 1.076421 2.203123 7 H 3.309466 4.196559 3.685817 2.138638 1.084889 8 H 2.676254 3.737976 2.523057 2.141956 1.083889 9 C 3.277206 3.826934 3.221195 3.317897 3.361734 10 H 3.827027 4.255162 3.562487 4.156228 4.270929 11 H 3.220971 3.562140 3.492267 3.154884 3.517287 12 C 3.318017 4.156248 3.155220 3.056690 2.528451 13 C 3.361818 4.270939 3.517477 2.528417 1.562636 14 H 3.884117 4.783968 3.437250 3.770068 3.036342 15 H 4.324334 5.285617 4.369984 3.450082 2.170017 16 H 3.680036 4.410828 4.088066 2.717574 2.170940 6 7 8 9 10 6 H 0.000000 7 H 2.431154 0.000000 8 H 3.050454 1.752200 0.000000 9 C 3.883912 4.324188 3.679969 0.000000 10 H 4.783858 5.285542 4.410835 1.074110 0.000000 11 H 3.436805 4.369742 4.087898 1.073145 1.823973 12 C 3.769962 3.450027 2.717669 1.315746 2.092669 13 C 3.036220 2.169910 2.170991 2.496666 3.480698 14 H 4.618475 3.934863 2.844430 2.072716 2.418161 15 H 3.934829 2.427601 2.524183 3.309426 4.196527 16 H 2.844209 2.524013 3.054582 2.676285 3.738023 11 12 13 14 15 11 H 0.000000 12 C 2.090474 0.000000 13 C 2.748786 1.507806 0.000000 14 H 3.040347 1.076421 2.203148 0.000000 15 H 3.685827 2.138638 1.084924 2.431142 0.000000 16 H 2.523095 2.141964 1.083875 3.050452 1.752191 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8155051 2.9932186 2.0917317 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1278818204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688109884 A.U. after 8 cycles Convg = 0.4379D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003973257 0.000101580 0.000016060 2 1 -0.000148357 0.000312770 -0.000054866 3 1 -0.000265432 -0.000064565 -0.000129059 4 6 -0.000758848 0.000393937 -0.000040263 5 6 0.000680934 -0.000671896 -0.000843541 6 1 0.000017045 0.000109057 0.000022053 7 1 0.000000672 0.000014369 -0.000195882 8 1 0.000015150 -0.000188851 -0.000173674 9 6 0.003961184 -0.000008519 0.000086003 10 1 0.000134930 0.000325780 0.000064865 11 1 0.000296102 -0.000061435 0.000076954 12 6 0.000748924 0.000480505 -0.000014830 13 6 -0.000658272 -0.000666635 0.000826405 14 1 -0.000016100 0.000119223 -0.000022113 15 1 -0.000023005 -0.000002814 0.000197148 16 1 -0.000011670 -0.000192506 0.000184738 ------------------------------------------------------------------- Cartesian Forces: Max 0.003973257 RMS 0.000876675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000024316 Magnitude of corrector gradient = 0.0055229857 Magnitude of analytic gradient = 0.0060737817 Magnitude of difference = 0.0012143357 Angle between gradients (degrees)= 10.7217 Pt 24 Step number 7 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 = 0.31079 NET REACTION COORDINATE UP TO THIS POINT = 7.51882 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 7 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 -1.632961 -1.164800 -0.328297 2 1 0 -2.155605 -1.987268 0.119649 3 1 0 -1.205212 -1.343133 -1.297172 4 6 0 -1.507820 -0.004023 0.280815 5 6 0 -0.731873 1.166198 -0.271066 6 1 0 -1.933570 0.134853 1.259838 7 1 0 -1.211221 2.096921 0.015537 8 1 0 -0.709607 1.126095 -1.354728 9 6 0 1.633279 -1.164590 0.328460 10 1 0 2.155895 -1.986943 -0.119535 11 1 0 1.205953 -1.342921 1.297236 12 6 0 1.507732 -0.003706 -0.280943 13 6 0 0.731659 1.166311 0.271039 14 1 0 1.933244 0.135335 -1.260032 15 1 0 1.210525 2.097145 -0.015644 16 1 0 0.709579 1.126141 1.354765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072504 0.000000 3 H 1.074007 1.823606 0.000000 4 C 1.316845 2.092573 2.091610 0.000000 5 C 2.499756 3.481955 2.752033 1.508669 0.000000 6 H 2.074038 2.419241 3.041915 1.076584 2.202592 7 H 3.306797 4.193244 3.682012 2.138296 1.085432 8 H 2.674760 3.736004 2.519132 2.142268 1.084632 9 C 3.331614 3.882788 3.275910 3.348984 3.374307 10 H 3.882645 4.318129 3.619166 4.185100 4.278371 11 H 3.276205 3.619664 3.541845 3.192229 3.537007 12 C 3.348781 4.185096 3.191685 3.067431 2.526778 13 C 3.374123 4.278349 3.536674 2.526864 1.560706 14 H 3.908491 4.809122 3.469460 3.772871 3.023836 15 H 4.338600 5.294484 4.394725 3.448506 2.169059 16 H 3.683558 4.407732 4.098354 2.710626 2.173180 6 7 8 9 10 6 H 0.000000 7 H 2.433060 0.000000 8 H 3.052310 1.752640 0.000000 9 C 3.908763 4.338958 3.683677 0.000000 10 H 4.809200 5.294682 4.407699 1.072422 0.000000 11 H 3.470132 4.395224 4.098576 1.073749 1.823292 12 C 3.773031 3.448658 2.710361 1.317113 2.092700 13 C 3.024082 2.169354 2.173012 2.499864 3.481954 14 H 4.615409 3.919510 2.824046 2.074389 2.419581 15 H 3.919537 2.421947 2.534362 3.306969 4.193362 16 H 2.824517 2.534840 3.058666 2.674691 3.735864 11 12 13 14 15 11 H 0.000000 12 C 2.091702 0.000000 13 C 2.752141 1.508614 0.000000 14 H 3.042008 1.076572 2.202476 0.000000 15 H 3.682082 2.138291 1.085335 2.433007 0.000000 16 H 2.519120 2.142229 1.084694 3.052248 1.752660 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8382376 2.9418495 2.0726024 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7021114681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688627603 A.U. after 10 cycles Convg = 0.3404D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001795496 0.001957036 -0.000018285 2 1 -0.000905225 -0.000441337 0.000331326 3 1 -0.000703794 0.000118950 0.000282709 4 6 -0.000948523 -0.000505797 -0.000804150 5 6 -0.000508366 -0.000794204 -0.000677410 6 1 0.000048227 -0.000025644 -0.000040708 7 1 0.000144898 -0.000230936 -0.000230997 8 1 0.000395540 -0.000096799 0.000373189 9 6 0.001819446 0.002320526 -0.000319474 10 1 0.000943921 -0.000481795 -0.000363688 11 1 0.000616456 0.000110746 -0.000114523 12 6 0.000989181 -0.000797377 0.000989210 13 6 0.000438332 -0.000802619 0.000750682 14 1 -0.000042773 -0.000060849 0.000035506 15 1 -0.000082537 -0.000184840 0.000225557 16 1 -0.000409288 -0.000085062 -0.000418944 ------------------------------------------------------------------- Cartesian Forces: Max 0.002320526 RMS 0.000753531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631516 -1.163949 -0.327862 2 1 0 -2.160588 -1.985805 0.119069 3 1 0 -1.208957 -1.342009 -1.297639 4 6 0 -1.508617 -0.004233 0.280040 5 6 0 -0.732701 1.165429 -0.270625 6 1 0 -1.934870 0.133836 1.258829 7 1 0 -1.210710 2.096304 0.015773 8 1 0 -0.706179 1.126115 -1.353318 9 6 0 1.631628 -1.163573 0.327782 10 1 0 2.161071 -1.985360 -0.119027 11 1 0 1.208617 -1.341805 1.297571 12 6 0 1.508712 -0.004044 -0.279925 13 6 0 0.732498 1.165556 0.270584 14 1 0 1.935140 0.134022 -1.258639 15 1 0 1.210603 2.096495 -0.015775 16 1 0 0.705826 1.126348 1.353221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074762 0.000000 3 H 1.072721 1.824045 0.000000 4 C 1.315139 2.092274 2.090099 0.000000 5 C 2.497428 3.481523 2.751150 1.507775 0.000000 6 H 2.072163 2.417206 3.039836 1.076468 2.201959 7 H 3.305210 4.192440 3.680632 2.137952 1.084917 8 H 2.674360 3.737283 2.519430 2.142301 1.083732 9 C 3.328360 3.885940 3.277614 3.347759 3.372298 10 H 3.886136 4.328213 3.627688 4.189359 4.280697 11 H 3.277197 3.627002 3.546798 3.194969 3.537538 12 C 3.347942 4.189312 3.195562 3.068849 2.528179 13 C 3.372431 4.280652 3.537860 2.528061 1.561958 14 H 3.907955 4.813184 3.473548 3.774402 3.026111 15 H 4.336535 5.296063 4.395538 3.448872 2.169853 16 H 3.678949 4.407375 4.097102 2.708079 2.169738 6 7 8 9 10 6 H 0.000000 7 H 2.433285 0.000000 8 H 3.052477 1.752207 0.000000 9 C 3.907688 4.336247 3.678874 0.000000 10 H 4.813129 5.295948 4.407480 1.074840 0.000000 11 H 3.472827 4.395082 4.096863 1.072938 1.824303 12 C 3.774259 3.448791 2.708353 1.314886 2.092145 13 C 3.025876 2.169626 2.169886 2.497309 3.481507 14 H 4.616776 3.920593 2.823080 2.071860 2.416928 15 H 3.920541 2.421519 2.530754 3.305047 4.192325 16 H 2.822634 2.530355 3.052723 2.674392 3.737375 11 12 13 14 15 11 H 0.000000 12 C 2.090013 0.000000 13 C 2.751046 1.507825 0.000000 14 H 3.039755 1.076468 2.202029 0.000000 15 H 3.680595 2.137968 1.085003 2.433303 0.000000 16 H 2.519459 2.142330 1.083676 3.052496 1.752180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8454803 2.9419472 2.0733383 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7798293871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688626797 A.U. after 9 cycles Convg = 0.4355D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004315434 -0.000945201 0.000055395 2 1 0.000265243 0.000620245 -0.000236936 3 1 0.000034580 -0.000095798 -0.000396418 4 6 -0.000364339 0.001069002 0.000352661 5 6 0.000791767 -0.000584357 -0.000820181 6 1 0.000003084 0.000095040 0.000029064 7 1 -0.000025389 0.000030584 -0.000163107 8 1 -0.000170678 -0.000179749 -0.000315982 9 6 0.004298255 -0.001296879 0.000239311 10 1 -0.000302421 0.000657388 0.000265042 11 1 0.000044501 -0.000083534 0.000256608 12 6 0.000316748 0.001356953 -0.000518524 13 6 -0.000734507 -0.000563382 0.000756523 14 1 0.000001141 0.000122608 -0.000029190 15 1 -0.000024074 -0.000012474 0.000168126 16 1 0.000181525 -0.000190447 0.000357608 ------------------------------------------------------------------- Cartesian Forces: Max 0.004315434 RMS 0.001002113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000228452 Magnitude of corrector gradient = 0.0048470486 Magnitude of analytic gradient = 0.0069428403 Magnitude of difference = 0.0041451900 Angle between gradients (degrees)= 35.9075 Pt 25 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.632756 -1.164682 -0.328246 2 1 0 -2.155733 -1.987113 0.119748 3 1 0 -1.206003 -1.342543 -1.297418 4 6 0 -1.507547 -0.004049 0.280915 5 6 0 -0.732335 1.166083 -0.271004 6 1 0 -1.933078 0.134305 1.259987 7 1 0 -1.211189 2.096682 0.015569 8 1 0 -0.709364 1.125960 -1.354381 9 6 0 1.633094 -1.164450 0.328402 10 1 0 2.156075 -1.986769 -0.119631 11 1 0 1.206709 -1.342281 1.297520 12 6 0 1.507452 -0.003711 -0.281027 13 6 0 0.732102 1.166239 0.270966 14 1 0 1.932841 0.134761 -1.260142 15 1 0 1.210585 2.096927 -0.015679 16 1 0 0.709271 1.126068 1.354391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072658 0.000000 3 H 1.073800 1.823682 0.000000 4 C 1.316748 2.092526 2.091323 0.000000 5 C 2.499300 3.481579 2.751561 1.508236 0.000000 6 H 2.073655 2.418705 3.041387 1.076475 2.202335 7 H 3.306422 4.192899 3.681335 2.138061 1.085099 8 H 2.674444 3.735808 2.518611 2.142011 1.084363 9 C 3.331210 3.882721 3.276504 3.348494 3.374304 10 H 3.882600 4.318447 3.620190 4.184943 4.278587 11 H 3.276770 3.620632 3.543287 3.192419 3.537238 12 C 3.348282 4.184905 3.191921 3.066921 2.526889 13 C 3.374137 4.278561 3.536957 2.526994 1.561508 14 H 3.907744 4.808625 3.469316 3.772320 3.024100 15 H 4.338247 5.294320 4.394622 3.448233 2.169470 16 H 3.682919 4.407322 4.098098 2.709944 2.172956 6 7 8 9 10 6 H 0.000000 7 H 2.433233 0.000000 8 H 3.052176 1.752396 0.000000 9 C 3.907965 4.338524 3.683049 0.000000 10 H 4.808687 5.294461 4.407316 1.072591 0.000000 11 H 3.469867 4.395008 4.098309 1.073600 1.823452 12 C 3.772402 3.448279 2.709709 1.317006 2.092673 13 C 3.024273 2.169638 2.172832 2.499439 3.481627 14 H 4.614799 3.919374 2.823580 2.073950 2.418985 15 H 3.919416 2.421975 2.533990 3.306582 4.193011 16 H 2.823918 2.534305 3.057773 2.674429 3.735737 11 12 13 14 15 11 H 0.000000 12 C 2.091418 0.000000 13 C 2.751679 1.508194 0.000000 14 H 3.041472 1.076473 2.202275 0.000000 15 H 3.681394 2.138042 1.085031 2.433195 0.000000 16 H 2.518616 2.141981 1.084410 3.052145 1.752420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8391647 2.9421729 2.0729292 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7189094700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688629593 A.U. after 9 cycles Convg = 0.3954D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002010919 0.001817705 0.000050947 2 1 -0.000805415 -0.000379605 0.000282593 3 1 -0.000615890 0.000055722 0.000162943 4 6 -0.001033404 -0.000549269 -0.000747974 5 6 0.000068633 -0.000814079 -0.000590525 6 1 0.000037763 0.000022774 0.000041935 7 1 0.000031585 -0.000053913 -0.000173741 8 1 0.000309419 -0.000105101 0.000183504 9 6 0.002013980 0.002163407 -0.000339127 10 1 0.000837608 -0.000410406 -0.000308118 11 1 0.000547737 0.000046112 -0.000032913 12 6 0.001091804 -0.000836898 0.000920200 13 6 -0.000117529 -0.000837974 0.000642482 14 1 -0.000042089 -0.000002758 -0.000043547 15 1 0.000005782 -0.000019691 0.000169102 16 1 -0.000319067 -0.000096027 -0.000217763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002163407 RMS 0.000735050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000159375 Magnitude of corrector gradient = 0.0050143097 Magnitude of analytic gradient = 0.0050925762 Magnitude of difference = 0.0037433071 Angle between gradients (degrees)= 43.4685 Pt 25 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631626 -1.163954 -0.327897 2 1 0 -2.159640 -1.986054 0.119239 3 1 0 -1.208626 -1.341942 -1.297720 4 6 0 -1.508370 -0.004316 0.280194 5 6 0 -0.732274 1.165561 -0.270523 6 1 0 -1.934145 0.133679 1.259236 7 1 0 -1.210926 2.096291 0.015779 8 1 0 -0.706795 1.126115 -1.353371 9 6 0 1.631764 -1.163572 0.327848 10 1 0 2.160080 -1.985610 -0.119184 11 1 0 1.208478 -1.341698 1.297705 12 6 0 1.508455 -0.004130 -0.280105 13 6 0 0.732068 1.165677 0.270482 14 1 0 1.934260 0.133875 -1.259132 15 1 0 1.210680 2.096480 -0.015826 16 1 0 0.706509 1.126326 1.353293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074513 0.000000 3 H 1.072924 1.824029 0.000000 4 C 1.315190 2.092211 2.090192 0.000000 5 C 2.497752 3.481661 2.751293 1.508054 0.000000 6 H 2.072284 2.417377 3.040043 1.076499 2.202144 7 H 3.305192 4.192410 3.680588 2.137975 1.085051 8 H 2.674196 3.736969 2.519174 2.142180 1.083866 9 C 3.328620 3.885195 3.277515 3.347623 3.372177 10 H 3.885320 4.326295 3.626491 4.188383 4.280010 11 H 3.277250 3.626045 3.546636 3.194555 3.537260 12 C 3.347773 4.188367 3.194966 3.068414 2.527673 13 C 3.372281 4.279983 3.537471 2.527556 1.561084 14 H 3.907314 4.811863 3.472357 3.773635 3.025248 15 H 4.336649 5.295695 4.395344 3.448798 2.169459 16 H 3.679491 4.407336 4.097311 2.708428 2.169888 6 7 8 9 10 6 H 0.000000 7 H 2.433326 0.000000 8 H 3.052382 1.752131 0.000000 9 C 3.907179 4.336470 3.679405 0.000000 10 H 4.811871 5.295640 4.407382 1.074570 0.000000 11 H 3.471931 4.395068 4.097143 1.073090 1.824209 12 C 3.773600 3.448818 2.708631 1.314959 2.092074 13 C 3.025119 2.169364 2.169974 2.497627 3.481618 14 H 4.615922 3.920290 2.822870 2.072046 2.417166 15 H 3.920242 2.421812 2.531273 3.305051 4.192315 16 H 2.822632 2.531073 3.053433 2.674185 3.737004 11 12 13 14 15 11 H 0.000000 12 C 2.090110 0.000000 13 C 2.751197 1.508102 0.000000 14 H 3.039982 1.076498 2.202181 0.000000 15 H 3.680549 2.138008 1.085098 2.433351 0.000000 16 H 2.519168 2.142204 1.083827 3.052392 1.752105 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8448395 2.9424960 2.0735846 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7840854874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688628982 A.U. after 9 cycles Convg = 0.3245D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004020050 -0.000782303 -0.000067646 2 1 0.000119606 0.000509565 -0.000183448 3 1 -0.000069863 -0.000066509 -0.000285589 4 6 -0.000354660 0.001075082 0.000334297 5 6 0.000250656 -0.000633882 -0.000898724 6 1 0.000000781 0.000084720 0.000007328 7 1 0.000044264 -0.000023485 -0.000162381 8 1 -0.000060443 -0.000164785 -0.000226984 9 6 0.004018947 -0.001095326 0.000314392 10 1 -0.000147280 0.000535125 0.000203488 11 1 0.000128797 -0.000054567 0.000178656 12 6 0.000294403 0.001347070 -0.000485514 13 6 -0.000212822 -0.000613528 0.000856832 14 1 0.000007915 0.000102618 -0.000006029 15 1 -0.000066395 -0.000048382 0.000165900 16 1 0.000066143 -0.000171413 0.000255421 ------------------------------------------------------------------- Cartesian Forces: Max 0.004020050 RMS 0.000927005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000141358 Magnitude of corrector gradient = 0.0047908466 Magnitude of analytic gradient = 0.0064224759 Magnitude of difference = 0.0035312411 Angle between gradients (degrees)= 32.7935 Pt 25 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.632585 -1.164625 -0.328271 2 1 0 -2.155880 -1.987157 0.119635 3 1 0 -1.206351 -1.342247 -1.297648 4 6 0 -1.507556 -0.004061 0.280851 5 6 0 -0.732727 1.166023 -0.271026 6 1 0 -1.933065 0.134045 1.259974 7 1 0 -1.211181 2.096599 0.015758 8 1 0 -0.709081 1.126134 -1.354237 9 6 0 1.632916 -1.164381 0.328409 10 1 0 2.156243 -1.986809 -0.119537 11 1 0 1.207007 -1.341973 1.297764 12 6 0 1.507456 -0.003731 -0.280950 13 6 0 0.732496 1.166185 0.270989 14 1 0 1.932866 0.134458 -1.260104 15 1 0 1.210691 2.096849 -0.015835 16 1 0 0.708946 1.126256 1.354232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072855 0.000000 3 H 1.073740 1.823790 0.000000 4 C 1.316651 2.092603 2.091202 0.000000 5 C 2.498987 3.481455 2.751307 1.507986 0.000000 6 H 2.073488 2.418578 3.041214 1.076482 2.202214 7 H 3.306284 4.192889 3.681130 2.137963 1.084959 8 H 2.674516 3.736055 2.518607 2.142058 1.084203 9 C 3.330875 3.882721 3.276757 3.348308 3.374369 10 H 3.882625 4.318751 3.620835 4.185095 4.278953 11 H 3.276999 3.621224 3.544074 3.192643 3.537472 12 C 3.348100 4.185031 3.192186 3.066907 2.527220 13 C 3.374224 4.278924 3.537228 2.527331 1.562260 14 H 3.907476 4.808615 3.469402 3.772298 3.024531 15 H 4.338092 5.294456 4.394601 3.448291 2.169892 16 H 3.682624 4.407358 4.098090 2.709732 2.172893 6 7 8 9 10 6 H 0.000000 7 H 2.433271 0.000000 8 H 3.052290 1.752368 0.000000 9 C 3.907678 4.338275 3.682758 0.000000 10 H 4.808691 5.294532 4.407378 1.072806 0.000000 11 H 3.469886 4.394878 4.098299 1.073585 1.823623 12 C 3.772348 3.448247 2.709535 1.316878 2.092744 13 C 3.024668 2.169952 2.172811 2.499118 3.481513 14 H 4.614782 3.919548 2.823503 2.073723 2.418794 15 H 3.919628 2.422078 2.533601 3.306418 4.192980 16 H 2.823754 2.533765 3.057222 2.674520 3.736019 11 12 13 14 15 11 H 0.000000 12 C 2.091291 0.000000 13 C 2.751415 1.507946 0.000000 14 H 3.041283 1.076481 2.202179 0.000000 15 H 3.681175 2.137941 1.084930 2.433253 0.000000 16 H 2.518612 2.142034 1.084235 3.052277 1.752393 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8395697 2.9421257 2.0729684 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7212008291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688629949 A.U. after 9 cycles Convg = 0.2982D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002185995 0.001613869 0.000043625 2 1 -0.000703972 -0.000278374 0.000233702 3 1 -0.000573126 0.000033311 0.000136057 4 6 -0.001060306 -0.000519469 -0.000658933 5 6 0.000514062 -0.000780258 -0.000487291 6 1 0.000047263 0.000041299 0.000039395 7 1 -0.000019779 0.000016500 -0.000163484 8 1 0.000229907 -0.000123642 0.000076583 9 6 0.002181549 0.001913682 -0.000283130 10 1 0.000728164 -0.000299945 -0.000252007 11 1 0.000520407 0.000024311 -0.000035991 12 6 0.001122790 -0.000779424 0.000811962 13 6 -0.000543552 -0.000798524 0.000520386 14 1 -0.000054805 0.000023583 -0.000041826 15 1 0.000033457 0.000031227 0.000161058 16 1 -0.000236065 -0.000118146 -0.000100106 ------------------------------------------------------------------- Cartesian Forces: Max 0.002185995 RMS 0.000717473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000107626 Magnitude of corrector gradient = 0.0049196298 Magnitude of analytic gradient = 0.0049707961 Magnitude of difference = 0.0032435120 Angle between gradients (degrees)= 38.2837 Pt 25 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631670 -1.163990 -0.327970 2 1 0 -2.158975 -1.986274 0.119259 3 1 0 -1.208402 -1.341886 -1.297776 4 6 0 -1.508251 -0.004355 0.280284 5 6 0 -0.731931 1.165658 -0.270427 6 1 0 -1.933799 0.133573 1.259435 7 1 0 -1.210918 2.096328 0.015902 8 1 0 -0.707208 1.126188 -1.353424 9 6 0 1.631828 -1.163617 0.327940 10 1 0 2.159385 -1.985842 -0.119201 11 1 0 1.208365 -1.341629 1.297790 12 6 0 1.508322 -0.004165 -0.280213 13 6 0 0.731724 1.165769 0.270388 14 1 0 1.933831 0.133780 -1.259379 15 1 0 1.210577 2.096510 -0.015983 16 1 0 0.706959 1.126388 1.353359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074345 0.000000 3 H 1.072999 1.823956 0.000000 4 C 1.315279 2.092218 2.090257 0.000000 5 C 2.498019 3.481808 2.751409 1.508272 0.000000 6 H 2.072391 2.417531 3.040150 1.076500 2.202309 7 H 3.305292 4.192510 3.680635 2.138030 1.085154 8 H 2.674154 3.736823 2.519064 2.142148 1.083998 9 C 3.328760 3.884650 3.277444 3.347574 3.372080 10 H 3.884730 4.324939 3.625701 4.187772 4.279548 11 H 3.277263 3.625394 3.546509 3.194310 3.537024 12 C 3.347690 4.187769 3.194608 3.068203 2.527314 13 C 3.372156 4.279528 3.537168 2.527207 1.560374 14 H 3.906985 4.811064 3.471699 3.773271 3.024746 15 H 4.336653 5.295404 4.395113 3.448685 2.169001 16 H 3.679930 4.407409 4.097500 2.708731 2.169938 6 7 8 9 10 6 H 0.000000 7 H 2.433381 0.000000 8 H 3.052351 1.752127 0.000000 9 C 3.906927 4.336567 3.679848 0.000000 10 H 4.811103 5.295405 4.407425 1.074386 0.000000 11 H 3.471438 4.394965 4.097374 1.073135 1.824093 12 C 3.773286 3.448771 2.708885 1.315079 2.092093 13 C 3.024675 2.169000 2.169990 2.497907 3.481759 14 H 4.615516 3.920126 2.822908 2.072203 2.417370 15 H 3.920066 2.421705 2.531437 3.305172 4.192432 16 H 2.822784 2.531369 3.053940 2.674133 3.736837 11 12 13 14 15 11 H 0.000000 12 C 2.090185 0.000000 13 C 2.751324 1.508314 0.000000 14 H 3.040106 1.076500 2.202328 0.000000 15 H 3.680598 2.138061 1.085167 2.433401 0.000000 16 H 2.519048 2.142169 1.083970 3.052358 1.752103 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8442380 2.9428808 2.0737231 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7854252215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688628976 A.U. after 8 cycles Convg = 0.6709D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003839018 -0.000601519 -0.000084379 2 1 0.000018627 0.000436694 -0.000143797 3 1 -0.000115273 -0.000053320 -0.000248868 4 6 -0.000337150 0.001020251 0.000271403 5 6 -0.000175767 -0.000667631 -0.000979798 6 1 -0.000002098 0.000080733 0.000005794 7 1 0.000082057 -0.000070392 -0.000171089 8 1 0.000013380 -0.000153326 -0.000137881 9 6 0.003840704 -0.000868311 0.000293140 10 1 -0.000039204 0.000454831 0.000158332 11 1 0.000162805 -0.000042365 0.000161672 12 6 0.000277731 0.001259628 -0.000404265 13 6 0.000194990 -0.000653364 0.000951779 14 1 0.000011743 0.000093173 -0.000003285 15 1 -0.000083770 -0.000077971 0.000173191 16 1 -0.000009757 -0.000157109 0.000158052 ------------------------------------------------------------------- Cartesian Forces: Max 0.003840704 RMS 0.000881882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000104904 Magnitude of corrector gradient = 0.0047664739 Magnitude of analytic gradient = 0.0061098600 Magnitude of difference = 0.0031811782 Angle between gradients (degrees)= 30.9922 Pt 25 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.632438 -1.164587 -0.328272 2 1 0 -2.155951 -1.987176 0.119602 3 1 0 -1.206512 -1.342088 -1.297788 4 6 0 -1.507578 -0.004073 0.280801 5 6 0 -0.733056 1.165986 -0.271045 6 1 0 -1.933094 0.133893 1.259952 7 1 0 -1.211234 2.096568 0.015893 8 1 0 -0.708906 1.126272 -1.354140 9 6 0 1.632761 -1.164333 0.328398 10 1 0 2.156323 -1.986822 -0.119513 11 1 0 1.207147 -1.341804 1.297909 12 6 0 1.507481 -0.003751 -0.280891 13 6 0 0.732825 1.166150 0.271008 14 1 0 1.932910 0.134280 -1.260069 15 1 0 1.210816 2.096822 -0.015945 16 1 0 0.708750 1.126401 1.354127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072991 0.000000 3 H 1.073722 1.823887 0.000000 4 C 1.316569 2.092623 2.091140 0.000000 5 C 2.498746 3.481331 2.751144 1.507799 0.000000 6 H 2.073380 2.418470 3.041131 1.076492 2.202103 7 H 3.306206 4.192877 3.681051 2.137918 1.084883 8 H 2.674575 3.736230 2.518649 2.142099 1.084091 9 C 3.330576 3.882654 3.276820 3.348163 3.374435 10 H 3.882571 4.318898 3.621142 4.185177 4.279213 11 H 3.277058 3.621510 3.544487 3.192767 3.537656 12 C 3.347966 4.185105 3.192332 3.066933 2.527526 13 C 3.374306 4.279184 3.537429 2.527632 1.562891 14 H 3.907302 4.808622 3.469446 3.772318 3.024890 15 H 4.338022 5.294575 4.394621 3.448403 2.170293 16 H 3.682425 4.407371 4.098087 2.709632 2.172914 6 7 8 9 10 6 H 0.000000 7 H 2.433282 0.000000 8 H 3.052364 1.752369 0.000000 9 C 3.907494 4.338139 3.682555 0.000000 10 H 4.808709 5.294606 4.407402 1.072953 0.000000 11 H 3.469904 4.394830 4.098295 1.073590 1.823752 12 C 3.772360 3.448309 2.709463 1.316768 2.092751 13 C 3.025011 2.170283 2.172852 2.498866 3.481391 14 H 4.614813 3.919732 2.823489 2.073575 2.418647 15 H 3.919843 2.422259 2.533390 3.306319 4.192953 16 H 2.823699 2.533463 3.056871 2.674580 3.736206 11 12 13 14 15 11 H 0.000000 12 C 2.091219 0.000000 13 C 2.751243 1.507764 0.000000 14 H 3.041185 1.076491 2.202080 0.000000 15 H 3.681083 2.137899 1.084881 2.433277 0.000000 16 H 2.518649 2.142078 1.084116 3.052359 1.752395 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8398299 2.9420826 2.0729813 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7217209600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688628945 A.U. after 8 cycles Convg = 0.5771D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002303031 0.001451008 0.000021631 2 1 -0.000633638 -0.000211930 0.000197411 3 1 -0.000552401 0.000022894 0.000133453 4 6 -0.001077691 -0.000476971 -0.000588057 5 6 0.000866417 -0.000740304 -0.000405071 6 1 0.000053632 0.000049812 0.000033881 7 1 -0.000045946 0.000051155 -0.000158561 8 1 0.000172147 -0.000137493 0.000002329 9 6 0.002299973 0.001711276 -0.000229438 10 1 0.000652522 -0.000227675 -0.000211456 11 1 0.000506575 0.000014289 -0.000048251 12 6 0.001136407 -0.000707006 0.000723118 13 6 -0.000879932 -0.000753392 0.000428708 14 1 -0.000061967 0.000035996 -0.000036646 15 1 0.000044163 0.000052381 0.000157413 16 1 -0.000177230 -0.000134040 -0.000020464 ------------------------------------------------------------------- Cartesian Forces: Max 0.002303031 RMS 0.000714132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000091915 Magnitude of corrector gradient = 0.0048912167 Magnitude of analytic gradient = 0.0049476489 Magnitude of difference = 0.0030443875 Angle between gradients (degrees)= 36.0433 Pt 25 Step number 7 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631652 -1.164028 -0.328015 2 1 0 -2.158543 -1.986425 0.119257 3 1 0 -1.208244 -1.341861 -1.297800 4 6 0 -1.508156 -0.004376 0.280350 5 6 0 -0.731657 1.165729 -0.270344 6 1 0 -1.933574 0.133511 1.259560 7 1 0 -1.210856 2.096358 0.016019 8 1 0 -0.707491 1.126251 -1.353454 9 6 0 1.631826 -1.163664 0.327997 10 1 0 2.158942 -1.986002 -0.119196 11 1 0 1.208263 -1.341597 1.297833 12 6 0 1.508215 -0.004180 -0.280291 13 6 0 0.731449 1.165840 0.270307 14 1 0 1.933562 0.133724 -1.259529 15 1 0 1.210461 2.096536 -0.016120 16 1 0 0.707256 1.126446 1.353396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074245 0.000000 3 H 1.073024 1.823891 0.000000 4 C 1.315353 2.092242 2.090304 0.000000 5 C 2.498217 3.481935 2.751511 1.508429 0.000000 6 H 2.072476 2.417650 3.040216 1.076497 2.202427 7 H 3.305381 4.192599 3.680690 2.138069 1.085221 8 H 2.674131 3.736734 2.519013 2.142124 1.084099 9 C 3.328760 3.884251 3.277342 3.347493 3.371963 10 H 3.884308 4.324065 3.625185 4.187373 4.279231 11 H 3.277198 3.624945 3.546381 3.194114 3.536827 12 C 3.347580 4.187368 3.194349 3.068031 2.527016 13 C 3.372020 4.279211 3.536938 2.526922 1.559802 14 H 3.906742 4.810552 3.471277 3.773026 3.024387 15 H 4.336607 5.295194 4.394930 3.448565 2.168606 16 H 3.680205 4.407480 4.097624 2.708918 2.169918 6 7 8 9 10 6 H 0.000000 7 H 2.433410 0.000000 8 H 3.052320 1.752125 0.000000 9 C 3.906731 4.336579 3.680135 0.000000 10 H 4.810612 5.295232 4.407488 1.074278 0.000000 11 H 3.471101 4.394851 4.097524 1.073148 1.824012 12 C 3.773063 3.448682 2.709042 1.315179 2.092132 13 C 3.024347 2.168658 2.169957 2.498118 3.481890 14 H 4.615252 3.919990 2.822958 2.072317 2.417518 15 H 3.919921 2.421530 2.531493 3.305279 4.192536 16 H 2.822891 2.531494 3.054267 2.674112 3.736744 11 12 13 14 15 11 H 0.000000 12 C 2.090246 0.000000 13 C 2.751436 1.508465 0.000000 14 H 3.040186 1.076497 2.202438 0.000000 15 H 3.680656 2.138095 1.085213 2.433428 0.000000 16 H 2.518994 2.142144 1.084076 3.052327 1.752102 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8437777 2.9432573 2.0738592 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7875545831 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688627577 A.U. after 8 cycles Convg = 0.6924D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003740280 -0.000464957 -0.000069735 2 1 -0.000041279 0.000394375 -0.000118962 3 1 -0.000133832 -0.000046851 -0.000239130 4 6 -0.000320810 0.000967805 0.000218060 5 6 -0.000503417 -0.000694686 -0.001052679 6 1 -0.000005385 0.000077547 0.000007232 7 1 0.000102137 -0.000100745 -0.000177833 8 1 0.000065314 -0.000144042 -0.000070354 9 6 0.003738100 -0.000694931 0.000255131 10 1 0.000024828 0.000408591 0.000130665 11 1 0.000177442 -0.000036380 0.000159584 12 6 0.000267185 0.001176562 -0.000334374 13 6 0.000509222 -0.000685749 0.001030995 14 1 0.000014907 0.000087608 -0.000004454 15 1 -0.000092124 -0.000097769 0.000179000 16 1 -0.000062007 -0.000146378 0.000086854 ------------------------------------------------------------------- Cartesian Forces: Max 0.003740280 RMS 0.000862338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000099220 Magnitude of corrector gradient = 0.0047754666 Magnitude of analytic gradient = 0.0059744538 Magnitude of difference = 0.0031104868 Angle between gradients (degrees)= 31.1698 Pt 25 Step number 8 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.632300 -1.164566 -0.328264 2 1 0 -2.155959 -1.987180 0.119591 3 1 0 -1.206559 -1.341996 -1.297873 4 6 0 -1.507588 -0.004084 0.280763 5 6 0 -0.733313 1.165969 -0.271065 6 1 0 -1.933146 0.133794 1.259918 7 1 0 -1.211315 2.096559 0.015969 8 1 0 -0.708776 1.126367 -1.354072 9 6 0 1.632614 -1.164303 0.328381 10 1 0 2.156329 -1.986821 -0.119510 11 1 0 1.207190 -1.341704 1.297996 12 6 0 1.507498 -0.003771 -0.280845 13 6 0 0.733083 1.166131 0.271028 14 1 0 1.932966 0.134165 -1.260030 15 1 0 1.210933 2.096813 -0.016009 16 1 0 0.708613 1.126496 1.354056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073074 0.000000 3 H 1.073722 1.823959 0.000000 4 C 1.316505 2.092613 2.091105 0.000000 5 C 2.498568 3.481218 2.751033 1.507661 0.000000 6 H 2.073299 2.418372 3.041082 1.076501 2.202020 7 H 3.306155 4.192853 3.681014 2.137895 1.084838 8 H 2.674612 3.736334 2.518682 2.142127 1.084008 9 C 3.330292 3.882525 3.276763 3.348020 3.374480 10 H 3.882446 4.318911 3.621236 4.185182 4.279379 11 H 3.277011 3.621608 3.544675 3.192805 3.537786 12 C 3.347838 4.185113 3.192381 3.066944 2.527770 13 C 3.374364 4.279353 3.537564 2.527865 1.563388 14 H 3.907174 4.808614 3.469453 3.772343 3.025180 15 H 4.337980 5.294652 4.394638 3.448507 2.170626 16 H 3.682260 4.407341 4.098057 2.709560 2.172954 6 7 8 9 10 6 H 0.000000 7 H 2.433289 0.000000 8 H 3.052413 1.752378 0.000000 9 C 3.907359 4.338059 3.682380 0.000000 10 H 4.808704 5.294655 4.407370 1.073042 0.000000 11 H 3.469906 4.394816 4.098263 1.073597 1.823832 12 C 3.772386 3.448395 2.709408 1.316680 2.092725 13 C 3.025293 2.170584 2.172898 2.498674 3.481273 14 H 4.614863 3.919907 2.823493 2.073470 2.418524 15 H 3.920033 2.422459 2.533270 3.306251 4.192917 16 H 2.823687 2.533303 3.056624 2.674612 3.736312 11 12 13 14 15 11 H 0.000000 12 C 2.091169 0.000000 13 C 2.751123 1.507632 0.000000 14 H 3.041124 1.076500 2.202002 0.000000 15 H 3.681035 2.137882 1.084850 2.433291 0.000000 16 H 2.518677 2.142107 1.084030 3.052410 1.752404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8399885 2.9420995 2.0730056 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7222343705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688627174 A.U. after 8 cycles Convg = 0.9432D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002378278 0.001332893 -0.000007296 2 1 -0.000588293 -0.000173420 0.000174503 3 1 -0.000542012 0.000017411 0.000139745 4 6 -0.001093699 -0.000436699 -0.000534786 5 6 0.001135356 -0.000709107 -0.000340191 6 1 0.000059470 0.000054953 0.000029237 7 1 -0.000059081 0.000070692 -0.000155278 8 1 0.000129485 -0.000146967 -0.000052828 9 6 0.002380768 0.001561371 -0.000180928 10 1 0.000604383 -0.000186391 -0.000186511 11 1 0.000497654 0.000008925 -0.000059596 12 6 0.001145460 -0.000638622 0.000654068 13 6 -0.001138698 -0.000718012 0.000359950 14 1 -0.000067717 0.000042704 -0.000031791 15 1 0.000049778 0.000064741 0.000154840 16 1 -0.000134577 -0.000144472 0.000036863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002380768 RMS 0.000718902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000094755 Magnitude of corrector gradient = 0.0048985275 Magnitude of analytic gradient = 0.0049806990 Magnitude of difference = 0.0030464836 Angle between gradients (degrees)= 35.9101 Pt 25 Step number 9 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631594 -1.164067 -0.328041 2 1 0 -2.158236 -1.986532 0.119251 3 1 0 -1.208110 -1.341856 -1.297806 4 6 0 -1.508075 -0.004389 0.280400 5 6 0 -0.731457 1.165786 -0.270278 6 1 0 -1.933407 0.133473 1.259646 7 1 0 -1.210792 2.096382 0.016110 8 1 0 -0.707701 1.126296 -1.353475 9 6 0 1.631783 -1.163710 0.328032 10 1 0 2.158637 -1.986116 -0.119188 11 1 0 1.208155 -1.341588 1.297853 12 6 0 1.508122 -0.004186 -0.280350 13 6 0 0.731248 1.165900 0.270242 14 1 0 1.933373 0.133691 -1.259629 15 1 0 1.210376 2.096562 -0.016218 16 1 0 0.707469 1.126490 1.353420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074184 0.000000 3 H 1.073030 1.823842 0.000000 4 C 1.315413 2.092265 2.090343 0.000000 5 C 2.498360 3.482032 2.751596 1.508540 0.000000 6 H 2.072547 2.417741 3.040265 1.076492 2.202504 7 H 3.305457 4.192670 3.680742 2.138099 1.085260 8 H 2.674109 3.736667 2.518984 2.142101 1.084177 9 C 3.328673 3.883925 3.277206 3.347388 3.371859 10 H 3.883971 4.323453 3.624802 4.187086 4.279013 11 H 3.277075 3.624589 3.546235 3.193935 3.536673 12 C 3.347449 4.187070 3.194134 3.067879 2.526786 13 C 3.371901 4.278989 3.536767 2.526707 1.559381 14 H 3.906536 4.810190 3.470967 3.772840 3.024128 15 H 4.336557 5.295050 4.394799 3.448471 2.168318 16 H 3.680378 4.407533 4.097703 2.709039 2.169895 6 7 8 9 10 6 H 0.000000 7 H 2.433427 0.000000 8 H 3.052287 1.752122 0.000000 9 C 3.906554 4.336558 3.680323 0.000000 10 H 4.810266 5.295106 4.407546 1.074213 0.000000 11 H 3.470832 4.394748 4.097621 1.073151 1.823962 12 C 3.772884 3.448589 2.709143 1.315264 2.092174 13 C 3.024105 2.168387 2.169931 2.498276 3.481996 14 H 4.615055 3.919878 2.823002 2.072408 2.417630 15 H 3.919811 2.421384 2.531539 3.305369 4.192620 16 H 2.822960 2.531564 3.054502 2.674097 3.736681 11 12 13 14 15 11 H 0.000000 12 C 2.090299 0.000000 13 C 2.751530 1.508571 0.000000 14 H 3.040248 1.076492 2.202513 0.000000 15 H 3.680714 2.138120 1.085244 2.433445 0.000000 16 H 2.518965 2.142120 1.084155 3.052297 1.752102 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8433980 2.9436114 2.0739871 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7896566970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688625584 A.U. after 9 cycles Convg = 0.3874D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003685193 -0.000360802 -0.000044731 2 1 -0.000077600 0.000367817 -0.000102878 3 1 -0.000141162 -0.000043085 -0.000239151 4 6 -0.000307955 0.000922364 0.000174864 5 6 -0.000738847 -0.000717409 -0.001112335 6 1 -0.000009301 0.000073976 0.000009113 7 1 0.000111549 -0.000118360 -0.000181513 8 1 0.000103202 -0.000136114 -0.000018848 9 6 0.003676762 -0.000560268 0.000214237 10 1 0.000063001 0.000380697 0.000113488 11 1 0.000184565 -0.000032909 0.000161236 12 6 0.000262518 0.001102176 -0.000276011 13 6 0.000737239 -0.000712578 0.001092966 14 1 0.000018162 0.000083277 -0.000006561 15 1 -0.000097340 -0.000110912 0.000182182 16 1 -0.000099600 -0.000137870 0.000033943 ------------------------------------------------------------------- Cartesian Forces: Max 0.003685193 RMS 0.000855274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000105626 Magnitude of corrector gradient = 0.0047981218 Magnitude of analytic gradient = 0.0059255136 Magnitude of difference = 0.0031595143 Angle between gradients (degrees)= 32.1350 Pt 25 Step number 10 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.632166 -1.164554 -0.328252 2 1 0 -2.155936 -1.987181 0.119582 3 1 0 -1.206539 -1.341940 -1.297923 4 6 0 -1.507587 -0.004097 0.280735 5 6 0 -0.733490 1.165967 -0.271072 6 1 0 -1.933206 0.133720 1.259879 7 1 0 -1.211391 2.096558 0.016024 8 1 0 -0.708671 1.126443 -1.354012 9 6 0 1.632469 -1.164284 0.328362 10 1 0 2.156296 -1.986818 -0.119506 11 1 0 1.207169 -1.341644 1.298044 12 6 0 1.507505 -0.003793 -0.280810 13 6 0 0.733260 1.166125 0.271034 14 1 0 1.933026 0.134079 -1.259988 15 1 0 1.211017 2.096808 -0.016063 16 1 0 0.708509 1.126573 1.353996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073129 0.000000 3 H 1.073725 1.824009 0.000000 4 C 1.316452 2.092593 2.091080 0.000000 5 C 2.498443 3.481135 2.750962 1.507570 0.000000 6 H 2.073234 2.418285 3.041047 1.076507 2.201969 7 H 3.306120 4.192829 3.680999 2.137886 1.084811 8 H 2.674639 3.736403 2.518716 2.142145 1.083945 9 C 3.330013 3.882365 3.276634 3.347873 3.374485 10 H 3.882285 4.318855 3.621215 4.185143 4.279473 11 H 3.276892 3.621596 3.544718 3.192781 3.537851 12 C 3.347708 4.185085 3.192365 3.066939 2.527942 13 C 3.374381 4.279454 3.537631 2.528025 1.563724 14 H 3.907067 4.808593 3.469430 3.772366 3.025402 15 H 4.337930 5.294689 4.394625 3.448579 2.170853 16 H 3.682116 4.407299 4.098004 2.709499 2.172961 6 7 8 9 10 6 H 0.000000 7 H 2.433296 0.000000 8 H 3.052444 1.752385 0.000000 9 C 3.907247 4.337994 3.682221 0.000000 10 H 4.808681 5.294682 4.407316 1.073100 0.000000 11 H 3.469886 4.394797 4.098206 1.073601 1.823880 12 C 3.772416 3.448475 2.709360 1.316604 2.092687 13 C 3.025511 2.170807 2.172905 2.498533 3.481179 14 H 4.614920 3.920063 2.823507 2.073388 2.418420 15 H 3.920189 2.422621 2.533164 3.306202 4.192882 16 H 2.823699 2.533191 3.056421 2.674631 3.736375 11 12 13 14 15 11 H 0.000000 12 C 2.091130 0.000000 13 C 2.751044 1.507546 0.000000 14 H 3.041078 1.076507 2.201951 0.000000 15 H 3.681011 2.137878 1.084826 2.433301 0.000000 16 H 2.518707 2.142128 1.083967 3.052442 1.752408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8400831 2.9421864 2.0730509 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7234785445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688625134 A.U. after 9 cycles Convg = 0.4260D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002432102 0.001242628 -0.000035989 2 1 -0.000557088 -0.000148994 0.000159267 3 1 -0.000535170 0.000014131 0.000146954 4 6 -0.001103750 -0.000396962 -0.000493750 5 6 0.001317589 -0.000688856 -0.000296132 6 1 0.000064340 0.000058907 0.000025955 7 1 -0.000064665 0.000081534 -0.000152931 8 1 0.000097597 -0.000153631 -0.000094682 9 6 0.002440930 0.001443464 -0.000137415 10 1 0.000572111 -0.000161319 -0.000170619 11 1 0.000490307 0.000005849 -0.000067947 12 6 0.001146811 -0.000571497 0.000598277 13 6 -0.001316380 -0.000694728 0.000314715 14 1 -0.000071903 0.000047094 -0.000028041 15 1 0.000054364 0.000073813 0.000152802 16 1 -0.000102989 -0.000151433 0.000079534 ------------------------------------------------------------------- Cartesian Forces: Max 0.002440930 RMS 0.000724731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000102362 Magnitude of corrector gradient = 0.0049160022 Magnitude of analytic gradient = 0.0050210859 Magnitude of difference = 0.0030957903 Angle between gradients (degrees)= 36.2845 Pt 25 Step number 11 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631520 -1.164106 -0.328058 2 1 0 -2.157973 -1.986621 0.119247 3 1 0 -1.207963 -1.341855 -1.297803 4 6 0 -1.508006 -0.004398 0.280440 5 6 0 -0.731341 1.165834 -0.270237 6 1 0 -1.933286 0.133448 1.259707 7 1 0 -1.210753 2.096404 0.016182 8 1 0 -0.707874 1.126337 -1.353495 9 6 0 1.631721 -1.163755 0.328056 10 1 0 2.158382 -1.986210 -0.119182 11 1 0 1.208027 -1.341585 1.297860 12 6 0 1.508041 -0.004186 -0.280398 13 6 0 0.731132 1.165954 0.270201 14 1 0 1.933242 0.133672 -1.259697 15 1 0 1.210340 2.096588 -0.016286 16 1 0 0.707640 1.126530 1.353441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074135 0.000000 3 H 1.073034 1.823807 0.000000 4 C 1.315465 2.092284 2.090376 0.000000 5 C 2.498457 3.482090 2.751648 1.508608 0.000000 6 H 2.072608 2.417814 3.040307 1.076488 2.202549 7 H 3.305521 4.192725 3.680787 2.138120 1.085279 8 H 2.674092 3.736611 2.518961 2.142082 1.084232 9 C 3.328547 3.883619 3.277033 3.347278 3.371796 10 H 3.883663 4.322935 3.624447 4.186846 4.278867 11 H 3.276909 3.624246 3.546051 3.193752 3.536557 12 C 3.347316 4.186816 3.193924 3.067748 2.526635 13 C 3.371826 4.278837 3.536641 2.526572 1.559135 14 H 3.906368 4.809904 3.470707 3.772702 3.023971 15 H 4.336531 5.294951 4.394698 3.448420 2.168161 16 H 3.680505 4.407572 4.097750 2.709136 2.169918 6 7 8 9 10 6 H 0.000000 7 H 2.433435 0.000000 8 H 3.052259 1.752123 0.000000 9 C 3.906403 4.336538 3.680468 0.000000 10 H 4.809993 5.295010 4.407596 1.074163 0.000000 11 H 3.470594 4.394652 4.097683 1.073154 1.823932 12 C 3.772744 3.448518 2.709225 1.315338 2.092213 13 C 3.023957 2.168221 2.169954 2.498390 3.482068 14 H 4.614915 3.919808 2.823062 2.072485 2.417718 15 H 3.919754 2.421311 2.531613 3.305446 4.192686 16 H 2.823029 2.531630 3.054699 2.674088 3.736632 11 12 13 14 15 11 H 0.000000 12 C 2.090346 0.000000 13 C 2.751593 1.508633 0.000000 14 H 3.040300 1.076489 2.202559 0.000000 15 H 3.680764 2.138138 1.085264 2.433454 0.000000 16 H 2.518942 2.142099 1.084211 3.052271 1.752105 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8430596 2.9439128 2.0740916 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7908652186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688623556 A.U. after 9 cycles Convg = 0.4247D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003642917 -0.000274060 -0.000022206 2 1 -0.000104542 0.000345934 -0.000090044 3 1 -0.000147423 -0.000040436 -0.000238930 4 6 -0.000304659 0.000879668 0.000138640 5 6 -0.000879248 -0.000734204 -0.001148654 6 1 -0.000012291 0.000070417 0.000010619 7 1 0.000114314 -0.000126798 -0.000182998 8 1 0.000130831 -0.000130013 0.000018903 9 6 0.003628633 -0.000445572 0.000177100 10 1 0.000090570 0.000358917 0.000100444 11 1 0.000191161 -0.000030711 0.000161587 12 6 0.000268664 0.001030902 -0.000224863 13 6 0.000875527 -0.000732108 0.001129889 14 1 0.000020039 0.000079554 -0.000008515 15 1 -0.000101734 -0.000119791 0.000183500 16 1 -0.000126923 -0.000131700 -0.000004471 ------------------------------------------------------------------- Cartesian Forces: Max 0.003642917 RMS 0.000849708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000111430 Magnitude of corrector gradient = 0.0048190581 Magnitude of analytic gradient = 0.0058869477 Magnitude of difference = 0.0031867577 Angle between gradients (degrees)= 32.7420 Pt 25 Step number 12 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.632036 -1.164546 -0.328241 2 1 0 -2.155906 -1.987185 0.119565 3 1 0 -1.206485 -1.341903 -1.297947 4 6 0 -1.507582 -0.004112 0.280714 5 6 0 -0.733580 1.165974 -0.271056 6 1 0 -1.933263 0.133656 1.259842 7 1 0 -1.211440 2.096558 0.016087 8 1 0 -0.708590 1.126517 -1.353953 9 6 0 1.632329 -1.164269 0.328344 10 1 0 2.156256 -1.986820 -0.119491 11 1 0 1.207107 -1.341606 1.298064 12 6 0 1.507510 -0.003817 -0.280782 13 6 0 0.733352 1.166126 0.271019 14 1 0 1.933081 0.134007 -1.259950 15 1 0 1.211054 2.096801 -0.016134 16 1 0 0.708431 1.126648 1.353936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073175 0.000000 3 H 1.073722 1.824041 0.000000 4 C 1.316405 2.092576 2.091056 0.000000 5 C 2.498362 3.481093 2.750925 1.507524 0.000000 6 H 2.073180 2.418217 3.041014 1.076511 2.201946 7 H 3.306095 4.192813 3.680995 2.137882 1.084799 8 H 2.674660 3.736458 2.518756 2.142159 1.083903 9 C 3.329742 3.882203 3.276468 3.347727 3.374439 10 H 3.882120 4.318783 3.621146 4.185093 4.279513 11 H 3.276729 3.621532 3.544673 3.192715 3.537847 12 C 3.347580 4.185050 3.192314 3.066930 2.528041 13 C 3.374345 4.279500 3.537631 2.528109 1.563885 14 H 3.906965 4.808568 3.469385 3.772385 3.025550 15 H 4.337851 5.294693 4.394568 3.448613 2.170951 16 H 3.681993 4.407273 4.097943 2.709454 2.172912 6 7 8 9 10 6 H 0.000000 7 H 2.433297 0.000000 8 H 3.052461 1.752384 0.000000 9 C 3.907140 4.337917 3.682081 0.000000 10 H 4.808652 5.294689 4.407278 1.073147 0.000000 11 H 3.469839 4.394748 4.098136 1.073601 1.823910 12 C 3.772445 3.448536 2.709326 1.316535 2.092650 13 C 3.025657 2.170924 2.172854 2.498437 3.481123 14 H 4.614972 3.920191 2.823533 2.073319 2.418338 15 H 3.920303 2.422708 2.533030 3.306164 4.192857 16 H 2.823727 2.533076 3.056241 2.674645 3.736423 11 12 13 14 15 11 H 0.000000 12 C 2.091094 0.000000 13 C 2.750997 1.507505 0.000000 14 H 3.041037 1.076511 2.201928 0.000000 15 H 3.681002 2.137878 1.084810 2.433303 0.000000 16 H 2.518744 2.142144 1.083923 3.052459 1.752404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8401484 2.9423358 2.0731184 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7257908888 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688623225 A.U. after 9 cycles Convg = 0.4476D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002479985 0.001165319 -0.000058172 2 1 -0.000531838 -0.000127947 0.000146820 3 1 -0.000527339 0.000011593 0.000149221 4 6 -0.001102418 -0.000354918 -0.000459990 5 6 0.001409673 -0.000678611 -0.000276257 6 1 0.000067109 0.000062355 0.000024062 7 1 -0.000065507 0.000086465 -0.000151700 8 1 0.000074996 -0.000158218 -0.000124558 9 6 0.002493856 0.001339632 -0.000099967 10 1 0.000546490 -0.000140539 -0.000158039 11 1 0.000482569 0.000003826 -0.000071796 12 6 0.001136062 -0.000502022 0.000549806 13 6 -0.001408506 -0.000682692 0.000294602 14 1 -0.000073496 0.000050694 -0.000025602 15 1 0.000058902 0.000081007 0.000151599 16 1 -0.000080568 -0.000155944 0.000109971 ------------------------------------------------------------------- Cartesian Forces: Max 0.002493856 RMS 0.000727028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000105474 Magnitude of corrector gradient = 0.0049261816 Magnitude of analytic gradient = 0.0050369976 Magnitude of difference = 0.0030833284 Angle between gradients (degrees)= 36.0331 Pt 25 Step number 13 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631446 -1.164143 -0.328071 2 1 0 -2.157714 -1.986706 0.119244 3 1 0 -1.207787 -1.341851 -1.297794 4 6 0 -1.507951 -0.004403 0.280471 5 6 0 -0.731313 1.165876 -0.270220 6 1 0 -1.933213 0.133427 1.259746 7 1 0 -1.210748 2.096422 0.016248 8 1 0 -0.708027 1.126385 -1.353515 9 6 0 1.631659 -1.163799 0.328077 10 1 0 2.158132 -1.986299 -0.119179 11 1 0 1.207873 -1.341579 1.297860 12 6 0 1.507973 -0.004182 -0.280437 13 6 0 0.731102 1.166001 0.270184 14 1 0 1.933164 0.133658 -1.259741 15 1 0 1.210354 2.096615 -0.016340 16 1 0 0.707789 1.126576 1.353461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074085 0.000000 3 H 1.073047 1.823787 0.000000 4 C 1.315512 2.092298 2.090404 0.000000 5 C 2.498514 3.482107 2.751660 1.508635 0.000000 6 H 2.072659 2.417872 3.040345 1.076487 2.202568 7 H 3.305576 4.192766 3.680821 2.138132 1.085283 8 H 2.674090 3.736569 2.518939 2.142071 1.084265 9 C 3.328420 3.883315 3.276830 3.347180 3.371791 10 H 3.883358 4.322426 3.624066 4.186620 4.278774 11 H 3.276716 3.623879 3.545819 3.193559 3.536474 12 C 3.347197 4.186575 3.193701 3.067640 2.526567 13 C 3.371811 4.278738 3.536548 2.526521 1.559068 14 H 3.906244 4.809660 3.470468 3.772610 3.023915 15 H 4.336536 5.294882 4.394608 3.448413 2.168133 16 H 3.680620 4.407598 4.097770 2.709229 2.170000 6 7 8 9 10 6 H 0.000000 7 H 2.433432 0.000000 8 H 3.052241 1.752128 0.000000 9 C 3.906291 4.336537 3.680600 0.000000 10 H 4.809758 5.294932 4.407635 1.074113 0.000000 11 H 3.470377 4.394555 4.097720 1.073164 1.823912 12 C 3.772646 3.448479 2.709305 1.315408 2.092247 13 C 3.023907 2.168167 2.170037 2.498464 3.482099 14 H 4.614833 3.919793 2.823152 2.072550 2.417790 15 H 3.919760 2.421322 2.531713 3.305513 4.192737 16 H 2.823122 2.531704 3.054874 2.674091 3.736596 11 12 13 14 15 11 H 0.000000 12 C 2.090386 0.000000 13 C 2.751615 1.508655 0.000000 14 H 3.040345 1.076487 2.202580 0.000000 15 H 3.680802 2.138146 1.085275 2.433454 0.000000 16 H 2.518922 2.142086 1.084245 3.052254 1.752114 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8427491 2.9441388 2.0741622 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7907672332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688621849 A.U. after 9 cycles Convg = 0.4276D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003594989 -0.000195356 -0.000009223 2 1 -0.000130541 0.000322728 -0.000077268 3 1 -0.000158298 -0.000038062 -0.000232991 4 6 -0.000314836 0.000835259 0.000106843 5 6 -0.000927650 -0.000743443 -0.001156472 6 1 -0.000013150 0.000067563 0.000011568 7 1 0.000112966 -0.000128410 -0.000183296 8 1 0.000149487 -0.000126383 0.000042990 9 6 0.003576720 -0.000339438 0.000147395 10 1 0.000116928 0.000336137 0.000087606 11 1 0.000200976 -0.000029126 0.000158292 12 6 0.000288524 0.000958179 -0.000178005 13 6 0.000925795 -0.000742748 0.001137890 14 1 0.000019403 0.000076509 -0.000009963 15 1 -0.000105824 -0.000125153 0.000183878 16 1 -0.000145511 -0.000128258 -0.000029244 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594989 RMS 0.000839264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000109605 Magnitude of corrector gradient = 0.0048285099 Magnitude of analytic gradient = 0.0058145928 Magnitude of difference = 0.0031160564 Angle between gradients (degrees)= 32.3928 Pt 25 Step number 14 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631912 -1.164538 -0.328232 2 1 0 -2.155881 -1.987197 0.119535 3 1 0 -1.206419 -1.341876 -1.297952 4 6 0 -1.507579 -0.004128 0.280698 5 6 0 -0.733593 1.165985 -0.271018 6 1 0 -1.933308 0.133600 1.259812 7 1 0 -1.211455 2.096555 0.016168 8 1 0 -0.708537 1.126592 -1.353892 9 6 0 1.632196 -1.164256 0.328329 10 1 0 2.156222 -1.986829 -0.119464 11 1 0 1.207023 -1.341579 1.298065 12 6 0 1.507517 -0.003843 -0.280758 13 6 0 0.733367 1.166131 0.270981 14 1 0 1.933125 0.133940 -1.259917 15 1 0 1.211045 2.096790 -0.016227 16 1 0 0.708382 1.126725 1.353875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073223 0.000000 3 H 1.073708 1.824058 0.000000 4 C 1.316361 2.092566 2.091029 0.000000 5 C 2.498317 3.481091 2.750913 1.507517 0.000000 6 H 2.073134 2.418171 3.040978 1.076512 2.201948 7 H 3.306074 4.192810 3.680998 2.137881 1.084799 8 H 2.674673 3.736506 2.518799 2.142167 1.083880 9 C 3.329486 3.882056 3.276290 3.347589 3.374344 10 H 3.881972 4.318722 3.621071 4.185053 4.279513 11 H 3.276544 3.621447 3.544574 3.192628 3.537780 12 C 3.347459 4.185023 3.192251 3.066926 2.528076 13 C 3.374258 4.279506 3.537572 2.528129 1.563884 14 H 3.906863 4.808543 3.469325 3.772400 3.025628 15 H 4.337743 5.294674 4.394471 3.448614 2.170929 16 H 3.681895 4.407280 4.097883 2.709432 2.172812 6 7 8 9 10 6 H 0.000000 7 H 2.433293 0.000000 8 H 3.052465 1.752375 0.000000 9 C 3.907033 4.337820 3.681967 0.000000 10 H 4.808625 5.294683 4.407272 1.073195 0.000000 11 H 3.469768 4.394662 4.098062 1.073594 1.823928 12 C 3.772469 3.448571 2.709316 1.316469 2.092622 13 C 3.025733 2.170933 2.172754 2.498376 3.481109 14 H 4.615012 3.920284 2.823573 2.073258 2.418278 15 H 3.920376 2.422717 2.532869 3.306131 4.192846 16 H 2.823769 2.532944 3.056086 2.674653 3.736467 11 12 13 14 15 11 H 0.000000 12 C 2.091056 0.000000 13 C 2.750974 1.507503 0.000000 14 H 3.040995 1.076512 2.201928 0.000000 15 H 3.681000 2.137880 1.084800 2.433298 0.000000 16 H 2.518786 2.142155 1.083899 3.052463 1.752392 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8402055 2.9425283 2.0732029 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7290603450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688621660 A.U. after 9 cycles Convg = 0.4316D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002529503 0.001092605 -0.000070845 2 1 -0.000508337 -0.000104944 0.000134541 3 1 -0.000516530 0.000009019 0.000143868 4 6 -0.001087894 -0.000309274 -0.000430067 5 6 0.001419842 -0.000675886 -0.000279507 6 1 0.000067240 0.000065375 0.000023222 7 1 -0.000063187 0.000086666 -0.000151695 8 1 0.000061210 -0.000161071 -0.000142533 9 6 0.002546254 0.001240394 -0.000069473 10 1 0.000522543 -0.000117757 -0.000145553 11 1 0.000473694 0.000002152 -0.000070642 12 6 0.001112346 -0.000429337 0.000505141 13 6 -0.001421786 -0.000679270 0.000297652 14 1 -0.000072122 0.000054051 -0.000024261 15 1 0.000062926 0.000085830 0.000151430 16 1 -0.000066696 -0.000158552 0.000128722 ------------------------------------------------------------------- Cartesian Forces: Max 0.002546254 RMS 0.000724323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000100343 Magnitude of corrector gradient = 0.0049209451 Magnitude of analytic gradient = 0.0050182554 Magnitude of difference = 0.0029674275 Angle between gradients (degrees)= 34.7245 Pt 25 Step number 15 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631382 -1.164178 -0.328084 2 1 0 -2.157451 -1.986791 0.119244 3 1 0 -1.207585 -1.341842 -1.297782 4 6 0 -1.507907 -0.004405 0.280495 5 6 0 -0.731356 1.165910 -0.270221 6 1 0 -1.933182 0.133407 1.259766 7 1 0 -1.210772 2.096437 0.016314 8 1 0 -0.708159 1.126444 -1.353531 9 6 0 1.631605 -1.163839 0.328096 10 1 0 2.157874 -1.986387 -0.119179 11 1 0 1.207700 -1.341568 1.297855 12 6 0 1.507919 -0.004175 -0.280469 13 6 0 0.731143 1.166041 0.270185 14 1 0 1.933131 0.133646 -1.259767 15 1 0 1.210404 2.096638 -0.016393 16 1 0 0.707918 1.126633 1.353478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074030 0.000000 3 H 1.073072 1.823778 0.000000 4 C 1.315556 2.092310 2.090428 0.000000 5 C 2.498541 3.482090 2.751635 1.508628 0.000000 6 H 2.072699 2.417918 3.040379 1.076486 2.202569 7 H 3.305622 4.192796 3.680845 2.138134 1.085275 8 H 2.674105 3.736542 2.518923 2.142069 1.084277 9 C 3.328312 3.883016 3.276609 3.347102 3.371839 10 H 3.883057 4.321906 3.623653 4.186400 4.278720 11 H 3.276512 3.623489 3.545551 3.193360 3.536417 12 C 3.347101 4.186343 3.193468 3.067554 2.526570 13 C 3.371850 4.278680 3.536477 2.526538 1.559148 14 H 3.906166 4.809447 3.470246 3.772560 3.023948 15 H 4.336568 5.294831 4.394517 3.448441 2.168206 16 H 3.680732 4.407616 4.097768 2.709321 2.170128 6 7 8 9 10 6 H 0.000000 7 H 2.433421 0.000000 8 H 3.052234 1.752137 0.000000 9 C 3.906222 4.336556 3.680729 0.000000 10 H 4.809549 5.294864 4.407663 1.074057 0.000000 11 H 3.470179 4.394454 4.097736 1.073180 1.823899 12 C 3.772589 3.448467 2.709384 1.315474 2.092277 13 C 3.023943 2.168206 2.170164 2.498505 3.482093 14 H 4.614805 3.919828 2.823269 2.072606 2.417849 15 H 3.919821 2.421397 2.531817 3.305570 4.192775 16 H 2.823241 2.531777 3.055025 2.674111 3.736574 11 12 13 14 15 11 H 0.000000 12 C 2.090420 0.000000 13 C 2.751602 1.508644 0.000000 14 H 3.040384 1.076487 2.202582 0.000000 15 H 3.680830 2.138146 1.085278 2.433444 0.000000 16 H 2.518906 2.142081 1.084258 3.052248 1.752127 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8424667 2.9442880 2.0741987 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7894816308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688620564 A.U. after 9 cycles Convg = 0.3947D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003536369 -0.000121217 -0.000006836 2 1 -0.000158187 0.000297106 -0.000063752 3 1 -0.000174943 -0.000035600 -0.000220255 4 6 -0.000337900 0.000787352 0.000077988 5 6 -0.000900526 -0.000745334 -0.001138546 6 1 -0.000011677 0.000065802 0.000012072 7 1 0.000109049 -0.000125075 -0.000183164 8 1 0.000159981 -0.000125348 0.000054131 9 6 0.003516326 -0.000238248 0.000125679 10 1 0.000145222 0.000310629 0.000073757 11 1 0.000214586 -0.000027782 0.000151240 12 6 0.000320637 0.000883127 -0.000134307 13 6 0.000902838 -0.000745009 0.001120311 14 1 0.000016216 0.000074311 -0.000010928 15 1 -0.000109030 -0.000127210 0.000183962 16 1 -0.000156221 -0.000127504 -0.000041353 ------------------------------------------------------------------- Cartesian Forces: Max 0.003536369 RMS 0.000822816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000099324 Magnitude of corrector gradient = 0.0048245694 Magnitude of analytic gradient = 0.0057006388 Magnitude of difference = 0.0029378928 Angle between gradients (degrees)= 31.0142 Pt 25 Step number 16 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631798 -1.164530 -0.328227 2 1 0 -2.155864 -1.987217 0.119499 3 1 0 -1.206352 -1.341853 -1.297943 4 6 0 -1.507580 -0.004146 0.280685 5 6 0 -0.733548 1.165996 -0.270964 6 1 0 -1.933340 0.133548 1.259789 7 1 0 -1.211440 2.096550 0.016261 8 1 0 -0.708513 1.126666 -1.353835 9 6 0 1.632075 -1.164241 0.328317 10 1 0 2.156200 -1.986845 -0.119429 11 1 0 1.206929 -1.341557 1.298052 12 6 0 1.507528 -0.003869 -0.280738 13 6 0 0.733324 1.166137 0.270928 14 1 0 1.933157 0.133880 -1.259892 15 1 0 1.211005 2.096776 -0.016334 16 1 0 0.708361 1.126803 1.353818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073274 0.000000 3 H 1.073685 1.824063 0.000000 4 C 1.316318 2.092563 2.090997 0.000000 5 C 2.498296 3.481120 2.750916 1.507540 0.000000 6 H 2.073096 2.418145 3.040940 1.076511 2.201966 7 H 3.306057 4.192820 3.681002 2.137883 1.084808 8 H 2.674679 3.736549 2.518840 2.142172 1.083874 9 C 3.329252 3.881929 3.276115 3.347465 3.374213 10 H 3.881846 4.318678 3.621003 4.185029 4.279487 11 H 3.276354 3.621358 3.544448 3.192532 3.537667 12 C 3.347351 4.185008 3.192186 3.066932 2.528063 13 C 3.374136 4.279483 3.537473 2.528103 1.563765 14 H 3.906760 4.808519 3.469258 3.772413 3.025649 15 H 4.337617 5.294643 4.394349 3.448593 2.170823 16 H 3.681823 4.407317 4.097832 2.709438 2.172684 6 7 8 9 10 6 H 0.000000 7 H 2.433285 0.000000 8 H 3.052461 1.752362 0.000000 9 C 3.906927 4.337708 3.681880 0.000000 10 H 4.808601 5.294669 4.407299 1.073247 0.000000 11 H 3.469681 4.394551 4.097993 1.073581 1.823941 12 C 3.772490 3.448588 2.709333 1.316405 2.092603 13 C 3.025753 2.170860 2.172627 2.498341 3.481127 14 H 4.615039 3.920348 2.823627 2.073204 2.418239 15 H 3.920415 2.422664 2.532700 3.306103 4.192849 16 H 2.823823 2.532806 3.055964 2.674655 3.736508 11 12 13 14 15 11 H 0.000000 12 C 2.091016 0.000000 13 C 2.750966 1.507529 0.000000 14 H 3.040953 1.076511 2.201945 0.000000 15 H 3.681001 2.137884 1.084799 2.433290 0.000000 16 H 2.518825 2.142162 1.083891 3.052457 1.752374 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8402624 2.9427411 2.0732962 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7329111974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688620451 A.U. after 8 cycles Convg = 0.8685D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002581876 0.001022016 -0.000074446 2 1 -0.000485483 -0.000079213 0.000121788 3 1 -0.000502810 0.000006187 0.000131386 4 6 -0.001062376 -0.000260872 -0.000402289 5 6 0.001368101 -0.000677540 -0.000300715 6 1 0.000065106 0.000067874 0.000022992 7 1 -0.000058615 0.000082912 -0.000152762 8 1 0.000055181 -0.000162469 -0.000149631 9 6 0.002599437 0.001143713 -0.000045893 10 1 0.000498865 -0.000091816 -0.000132256 11 1 0.000463778 0.000000520 -0.000065151 12 6 0.001078528 -0.000355315 0.000463068 13 6 -0.001374580 -0.000680991 0.000318337 14 1 -0.000068354 0.000057146 -0.000023584 15 1 0.000065442 0.000087537 0.000152250 16 1 -0.000060344 -0.000159690 0.000136906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599437 RMS 0.000717765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000088289 Magnitude of corrector gradient = 0.0049018695 Magnitude of analytic gradient = 0.0049728241 Magnitude of difference = 0.0027594374 Angle between gradients (degrees)= 32.4440 Pt 25 Step number 17 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631331 -1.164210 -0.328097 2 1 0 -2.157192 -1.986874 0.119244 3 1 0 -1.207371 -1.341829 -1.297769 4 6 0 -1.507874 -0.004404 0.280514 5 6 0 -0.731447 1.165938 -0.270235 6 1 0 -1.933184 0.133387 1.259774 7 1 0 -1.210812 2.096448 0.016385 8 1 0 -0.708268 1.126514 -1.353542 9 6 0 1.631562 -1.163876 0.328116 10 1 0 2.157617 -1.986474 -0.119178 11 1 0 1.207520 -1.341552 1.297847 12 6 0 1.507875 -0.004166 -0.280496 13 6 0 0.731232 1.166074 0.270198 14 1 0 1.933130 0.133635 -1.259779 15 1 0 1.210471 2.096657 -0.016449 16 1 0 0.708026 1.126699 1.353490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073974 0.000000 3 H 1.073105 1.823778 0.000000 4 C 1.315598 2.092321 2.090451 0.000000 5 C 2.498545 3.482049 2.751586 1.508596 0.000000 6 H 2.072729 2.417953 3.040410 1.076487 2.202558 7 H 3.305661 4.192819 3.680864 2.138128 1.085261 8 H 2.674135 3.736531 2.518915 2.142075 1.084272 9 C 3.328225 3.882731 3.276387 3.347043 3.371924 10 H 3.882769 4.321391 3.623229 4.186190 4.278693 11 H 3.276311 3.623097 3.545268 3.193164 3.536379 12 C 3.347026 4.186125 3.193235 3.067487 2.526621 13 C 3.371926 4.278652 3.536422 2.526603 1.559326 14 H 3.906125 4.809261 3.470041 3.772541 3.024040 15 H 4.336613 5.294789 4.394421 3.448485 2.168339 16 H 3.680840 4.407626 4.097750 2.709407 2.170278 6 7 8 9 10 6 H 0.000000 7 H 2.433402 0.000000 8 H 3.052235 1.752147 0.000000 9 C 3.906186 4.336586 3.680851 0.000000 10 H 4.809363 5.294804 4.407681 1.073999 0.000000 11 H 3.470002 4.394351 4.097738 1.073200 1.823889 12 C 3.772564 3.448475 2.709457 1.315536 2.092303 13 C 3.024040 2.168306 2.170313 2.498523 3.482061 14 H 4.614817 3.919898 2.823400 2.072653 2.417897 15 H 3.919916 2.421505 2.531908 3.305620 4.192804 16 H 2.823374 2.531838 3.055145 2.674144 3.736564 11 12 13 14 15 11 H 0.000000 12 C 2.090450 0.000000 13 C 2.751564 1.508609 0.000000 14 H 3.040418 1.076488 2.202572 0.000000 15 H 3.680851 2.138137 1.085275 2.433427 0.000000 16 H 2.518899 2.142084 1.084256 3.052250 1.752142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8422151 2.9443767 2.0742095 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7874337285 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688619609 A.U. after 8 cycles Convg = 0.8020D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003470801 -0.000051597 -0.000012207 2 1 -0.000186472 0.000270650 -0.000050066 3 1 -0.000195550 -0.000033003 -0.000202549 4 6 -0.000369849 0.000736666 0.000051366 5 6 -0.000822459 -0.000741778 -0.001102869 6 1 -0.000008482 0.000065161 0.000012358 7 1 0.000103434 -0.000118489 -0.000182958 8 1 0.000163756 -0.000126389 0.000054780 9 6 0.003450810 -0.000142711 0.000110271 10 1 0.000174576 0.000283730 0.000059382 11 1 0.000230586 -0.000026510 0.000141634 12 6 0.000360488 0.000807507 -0.000093705 13 6 0.000829638 -0.000741196 0.001085334 14 1 0.000011287 0.000072915 -0.000011575 15 1 -0.000110548 -0.000126164 0.000184032 16 1 -0.000160415 -0.000128792 -0.000043227 ------------------------------------------------------------------- Cartesian Forces: Max 0.003470801 RMS 0.000802613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000083808 Magnitude of corrector gradient = 0.0048114531 Magnitude of analytic gradient = 0.0055606626 Magnitude of difference = 0.0026825042 Angle between gradients (degrees)= 28.8349 Pt 25 Step number 18 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631695 -1.164520 -0.328223 2 1 0 -2.155849 -1.987240 0.119459 3 1 0 -1.206289 -1.341833 -1.297926 4 6 0 -1.507585 -0.004164 0.280675 5 6 0 -0.733467 1.166007 -0.270904 6 1 0 -1.933361 0.133503 1.259774 7 1 0 -1.211409 2.096544 0.016356 8 1 0 -0.708514 1.126735 -1.353785 9 6 0 1.631964 -1.164227 0.328307 10 1 0 2.156185 -1.986865 -0.119391 11 1 0 1.206834 -1.341540 1.298031 12 6 0 1.507542 -0.003894 -0.280720 13 6 0 0.733245 1.166143 0.270868 14 1 0 1.933179 0.133826 -1.259872 15 1 0 1.210949 2.096763 -0.016443 16 1 0 0.708363 1.126875 1.353767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073325 0.000000 3 H 1.073654 1.824061 0.000000 4 C 1.316278 2.092565 2.090962 0.000000 5 C 2.498290 3.481167 2.750927 1.507580 0.000000 6 H 2.073066 2.418134 3.040901 1.076509 2.201995 7 H 3.306042 4.192838 3.681006 2.137886 1.084825 8 H 2.674676 3.736585 2.518874 2.142173 1.083881 9 C 3.329039 3.881817 3.275952 3.347355 3.374064 10 H 3.881738 4.318644 3.620945 4.185017 4.279445 11 H 3.276170 3.621271 3.544314 3.192438 3.537530 12 C 3.347255 4.185002 3.192126 3.066946 2.528021 13 C 3.373995 4.279441 3.537352 2.528049 1.563574 14 H 3.906660 4.808496 3.469190 3.772424 3.025633 15 H 4.337487 5.294609 4.394222 3.448565 2.170671 16 H 3.681773 4.407373 4.097791 2.709464 2.172546 6 7 8 9 10 6 H 0.000000 7 H 2.433275 0.000000 8 H 3.052450 1.752347 0.000000 9 C 3.906824 4.337592 3.681816 0.000000 10 H 4.808580 5.294652 4.407349 1.073301 0.000000 11 H 3.469588 4.394429 4.097934 1.073565 1.823951 12 C 3.772507 3.448592 2.709371 1.316346 2.092591 13 C 3.025734 2.170738 2.172492 2.498323 3.481166 14 H 4.615056 3.920389 2.823690 2.073158 2.418215 15 H 3.920434 2.422580 2.532543 3.306079 4.192861 16 H 2.823884 2.532676 3.055875 2.674650 3.736544 11 12 13 14 15 11 H 0.000000 12 C 2.090975 0.000000 13 C 2.750968 1.507572 0.000000 14 H 3.040913 1.076509 2.201973 0.000000 15 H 3.681003 2.137889 1.084805 2.433279 0.000000 16 H 2.518859 2.142166 1.083896 3.052446 1.752356 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8403188 2.9429570 2.0733914 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7369533526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688619498 A.U. after 8 cycles Convg = 0.8680D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002635022 0.000954485 -0.000071475 2 1 -0.000463748 -0.000052438 0.000109001 3 1 -0.000487321 0.000003194 0.000114181 4 6 -0.001030156 -0.000211689 -0.000376164 5 6 0.001278042 -0.000680953 -0.000333192 6 1 0.000061553 0.000069722 0.000022904 7 1 -0.000052407 0.000076157 -0.000154580 8 1 0.000055038 -0.000162756 -0.000148283 9 6 0.002651892 0.001051426 -0.000028087 10 1 0.000475910 -0.000064310 -0.000118606 11 1 0.000453319 -0.000001142 -0.000056780 12 6 0.001039227 -0.000282835 0.000423653 13 6 -0.001289142 -0.000684843 0.000349919 14 1 -0.000063217 0.000059869 -0.000023165 15 1 0.000065757 0.000085881 0.000153811 16 1 -0.000059727 -0.000159768 0.000136863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002651892 RMS 0.000709531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000072909 Magnitude of corrector gradient = 0.0048754691 Magnitude of analytic gradient = 0.0049157725 Magnitude of difference = 0.0024942819 Angle between gradients (degrees)= 29.5134 Pt 25 Step number 19 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631288 -1.164238 -0.328109 2 1 0 -2.156949 -1.986953 0.119244 3 1 0 -1.207161 -1.341815 -1.297757 4 6 0 -1.507848 -0.004401 0.280529 5 6 0 -0.731563 1.165960 -0.270253 6 1 0 -1.933205 0.133367 1.259773 7 1 0 -1.210858 2.096457 0.016456 8 1 0 -0.708357 1.126588 -1.353546 9 6 0 1.631526 -1.163910 0.328135 10 1 0 2.157375 -1.986556 -0.119179 11 1 0 1.207346 -1.341535 1.297839 12 6 0 1.507840 -0.004156 -0.280518 13 6 0 0.731345 1.166101 0.270217 14 1 0 1.933148 0.133623 -1.259784 15 1 0 1.210539 2.096673 -0.016508 16 1 0 0.708114 1.126768 1.353496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073920 0.000000 3 H 1.073142 1.823785 0.000000 4 C 1.315637 2.092333 2.090472 0.000000 5 C 2.498535 3.481996 2.751526 1.508551 0.000000 6 H 2.072753 2.417979 3.040438 1.076489 2.202538 7 H 3.305695 4.192838 3.680881 2.138116 1.085242 8 H 2.674175 3.736532 2.518915 2.142084 1.084256 9 C 3.328154 3.882470 3.276174 3.346998 3.372025 10 H 3.882502 4.320907 3.622822 4.185996 4.278684 11 H 3.276123 3.622725 3.544992 3.192981 3.536356 12 C 3.346966 4.185926 3.193014 3.067434 2.526698 13 C 3.372019 4.278643 3.536381 2.526691 1.559554 14 H 3.906106 4.809101 3.469856 3.772541 3.024165 15 H 4.336660 5.294753 4.394323 3.448532 2.168495 16 H 3.680938 4.407633 4.097722 2.709482 2.170430 6 7 8 9 10 6 H 0.000000 7 H 2.433381 0.000000 8 H 3.052242 1.752159 0.000000 9 C 3.906172 4.336620 3.680962 0.000000 10 H 4.809202 5.294750 4.407691 1.073942 0.000000 11 H 3.469848 4.394251 4.097730 1.073222 1.823882 12 C 3.772559 3.448490 2.709520 1.315593 2.092327 13 C 3.024168 2.168434 2.170462 2.498526 3.482016 14 H 4.614851 3.919984 2.823529 2.072692 2.417936 15 H 3.920024 2.421621 2.531975 3.305663 4.192827 16 H 2.823508 2.531881 3.055236 2.674184 3.736564 11 12 13 14 15 11 H 0.000000 12 C 2.090477 0.000000 13 C 2.751513 1.508561 0.000000 14 H 3.040447 1.076490 2.202553 0.000000 15 H 3.680869 2.138124 1.085266 2.433406 0.000000 16 H 2.518899 2.142091 1.084242 3.052257 1.752157 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8419943 2.9444269 2.0742052 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7850712648 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688618840 A.U. after 8 cycles Convg = 0.8561D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003404562 0.000012453 -0.000021557 2 1 -0.000213400 0.000245344 -0.000037090 3 1 -0.000217521 -0.000030382 -0.000182546 4 6 -0.000406094 0.000685411 0.000026860 5 6 -0.000717019 -0.000735237 -0.001058163 6 1 -0.000004388 0.000065313 0.000012594 7 1 0.000096723 -0.000110025 -0.000182754 8 1 0.000162777 -0.000128711 0.000048388 9 6 0.003385752 -0.000054737 0.000098966 10 1 0.000202892 0.000257524 0.000045440 11 1 0.000247176 -0.000025180 0.000130854 12 6 0.000403300 0.000734055 -0.000056421 13 6 0.000728646 -0.000734156 0.001041663 14 1 0.000005603 0.000072113 -0.000012096 15 1 -0.000109933 -0.000122493 0.000184078 16 1 -0.000159953 -0.000131291 -0.000038215 ------------------------------------------------------------------- Cartesian Forces: Max 0.003404562 RMS 0.000781687 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000066961 Magnitude of corrector gradient = 0.0047948443 Magnitude of analytic gradient = 0.0054156854 Magnitude of difference = 0.0023895306 Angle between gradients (degrees)= 26.1714 Pt 25 Step number 20 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Sat Nov 30 12:02:21 2013. Job cpu time: 0 days 0 hours 3 minutes 49.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1