Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65317/Gau-30951.inp -scrdir=/home/scan-user-1/run/65317/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 30952. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 2-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2863700.cx1b/rwf -------------------------------------------------------------- # irc=(forward,maxpoints=50,calcfc) hf/3-21g geom=connectivity -------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=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=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=50,44=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; -------- ChairIRC -------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.97616 -1.20672 0.25669 H 1.29967 -2.12638 -0.19867 H 0.82219 -1.2786 1.31741 C 1.41224 -0.00064 -0.27756 C 0.97742 1.20579 0.25687 H 1.80474 -0.00074 -1.27926 H 1.30149 2.12526 -0.19847 H 0.82271 1.27787 1.31744 C -0.97616 1.20663 -0.25686 H -1.2997 2.12641 0.19821 H -0.82169 1.27828 -1.31748 C -1.41227 0.00068 0.27759 C -0.97732 -1.20577 -0.25669 H -1.80447 0.00091 1.27941 H -1.30174 -2.12516 0.19855 H -0.82363 -1.27767 -1.31741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian 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 0.976164 -1.206721 0.256688 2 1 0 1.299674 -2.126375 -0.198673 3 1 0 0.822186 -1.278602 1.317406 4 6 0 1.412241 -0.000639 -0.277563 5 6 0 0.977418 1.205795 0.256874 6 1 0 1.804739 -0.000744 -1.279263 7 1 0 1.301487 2.125258 -0.198472 8 1 0 0.822709 1.277866 1.317445 9 6 0 -0.976161 1.206627 -0.256862 10 1 0 -1.299703 2.126405 0.198209 11 1 0 -0.821689 1.278277 -1.317477 12 6 0 -1.412266 0.000684 0.277594 13 6 0 -0.977322 -1.205773 -0.256686 14 1 0 -1.804471 0.000914 1.279409 15 1 0 -1.301743 -2.125164 0.198553 16 1 0 -0.823630 -1.277666 -1.317408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 H 1.074243 1.801447 0.000000 4 C 1.389324 2.130176 2.127270 0.000000 5 C 2.412516 3.378569 2.705745 1.389308 0.000000 6 H 2.121335 2.437431 3.056309 1.075852 2.121300 7 H 3.378622 4.251633 3.756844 2.130248 1.075999 8 H 2.705906 3.756989 2.556468 2.127480 1.074216 9 C 3.146357 4.036300 3.448005 2.676263 2.019999 10 H 4.036425 5.000042 4.165224 3.479269 2.456877 11 H 3.447534 4.164560 4.022756 2.776237 2.391781 12 C 2.676352 3.479343 2.776789 2.878547 2.676436 13 C 2.019818 2.456743 2.391924 2.676340 3.146492 14 H 3.199418 4.042995 2.921974 3.573709 3.199410 15 H 2.456782 2.631570 2.545501 3.479367 4.036491 16 H 2.392086 2.545643 3.106599 2.776904 3.448146 6 7 8 9 10 6 H 0.000000 7 H 2.437469 0.000000 8 H 3.056488 1.801473 0.000000 9 C 3.199446 2.456619 2.391537 0.000000 10 H 4.042926 2.631264 2.545063 1.075992 0.000000 11 H 2.921554 2.545078 3.105939 1.074198 1.801422 12 C 3.573922 3.479211 2.776256 1.389291 2.130180 13 C 3.199628 4.036351 3.447675 2.412401 3.378502 14 H 4.424161 4.042765 2.921324 2.121313 2.437519 15 H 4.043183 5.000052 4.164832 3.378496 4.251569 16 H 2.922380 4.165097 4.022888 2.705501 3.756520 11 12 13 14 15 11 H 0.000000 12 C 2.127270 0.000000 13 C 2.705551 1.389305 0.000000 14 H 3.056360 1.075853 2.121287 0.000000 15 H 3.756622 2.130185 1.075997 2.437456 0.000000 16 H 2.555944 2.127134 1.074207 3.056186 1.801384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5904723 4.0351974 2.4720842 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7721857963 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.619322335 A.U. after 11 cycles Convg = 0.3952D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 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 3.92D-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 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15032 -1.10057 -1.03220 -0.95529 -0.87200 Alpha occ. eigenvalues -- -0.76462 -0.74765 -0.65471 -0.63080 -0.60685 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50794 -0.50758 -0.50296 Alpha occ. eigenvalues -- -0.47897 -0.33722 -0.28096 Alpha virt. eigenvalues -- 0.14408 0.20693 0.28001 0.28800 0.30970 Alpha virt. eigenvalues -- 0.32786 0.33097 0.34120 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38455 0.38825 0.41866 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57354 0.88004 0.88845 0.89373 Alpha virt. eigenvalues -- 0.93604 0.97945 0.98263 1.06956 1.07133 Alpha virt. eigenvalues -- 1.07488 1.09163 1.12140 1.14701 1.20028 Alpha virt. eigenvalues -- 1.26121 1.28947 1.29579 1.31544 1.33178 Alpha virt. eigenvalues -- 1.34294 1.38375 1.40630 1.41959 1.43382 Alpha virt. eigenvalues -- 1.45976 1.48853 1.61272 1.62738 1.67685 Alpha virt. eigenvalues -- 1.77739 1.95873 2.00069 2.28242 2.30845 Alpha virt. eigenvalues -- 2.75429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373293 0.387635 0.397094 0.438344 -0.112813 -0.042363 2 H 0.387635 0.471755 -0.024077 -0.044475 0.003384 -0.002379 3 H 0.397094 -0.024077 0.474407 -0.049732 0.000557 0.002274 4 C 0.438344 -0.044475 -0.049732 5.303934 0.438547 0.407695 5 C -0.112813 0.003384 0.000557 0.438547 5.373354 -0.042368 6 H -0.042363 -0.002379 0.002274 0.407695 -0.042368 0.468680 7 H 0.003383 -0.000062 -0.000042 -0.044472 0.387631 -0.002375 8 H 0.000563 -0.000042 0.001852 -0.049692 0.397098 0.002272 9 C -0.018442 0.000187 0.000460 -0.055897 0.093143 0.000216 10 H 0.000187 0.000000 -0.000011 0.001086 -0.010550 -0.000016 11 H 0.000462 -0.000011 -0.000005 -0.006406 -0.021041 0.000398 12 C -0.055898 0.001087 -0.006399 -0.052745 -0.055878 0.000010 13 C 0.093403 -0.010561 -0.021038 -0.055892 -0.018437 0.000219 14 H 0.000219 -0.000016 0.000397 0.000010 0.000215 0.000004 15 H -0.010562 -0.000293 -0.000564 0.001086 0.000187 -0.000016 16 H -0.021027 -0.000563 0.000960 -0.006395 0.000460 0.000397 7 8 9 10 11 12 1 C 0.003383 0.000563 -0.018442 0.000187 0.000462 -0.055898 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001087 3 H -0.000042 0.001852 0.000460 -0.000011 -0.000005 -0.006399 4 C -0.044472 -0.049692 -0.055897 0.001086 -0.006406 -0.052745 5 C 0.387631 0.397098 0.093143 -0.010550 -0.021041 -0.055878 6 H -0.002375 0.002272 0.000216 -0.000016 0.000398 0.000010 7 H 0.471726 -0.024073 -0.010553 -0.000294 -0.000564 0.001087 8 H -0.024073 0.474333 -0.021052 -0.000565 0.000962 -0.006408 9 C -0.010553 -0.021052 5.373442 0.387639 0.397097 0.438545 10 H -0.000294 -0.000565 0.387639 0.471743 -0.024079 -0.044473 11 H -0.000564 0.000962 0.397097 -0.024079 0.474385 -0.049723 12 C 0.001087 -0.006408 0.438545 -0.044473 -0.049723 5.303950 13 C 0.000187 0.000461 -0.112856 0.003385 0.000557 0.438351 14 H -0.000016 0.000398 -0.042373 -0.002378 0.002274 0.407693 15 H 0.000000 -0.000011 0.003386 -0.000062 -0.000042 -0.044469 16 H -0.000011 -0.000005 0.000553 -0.000042 0.001855 -0.049747 13 14 15 16 1 C 0.093403 0.000219 -0.010562 -0.021027 2 H -0.010561 -0.000016 -0.000293 -0.000563 3 H -0.021038 0.000397 -0.000564 0.000960 4 C -0.055892 0.000010 0.001086 -0.006395 5 C -0.018437 0.000215 0.000187 0.000460 6 H 0.000219 0.000004 -0.000016 0.000397 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112856 -0.042373 0.003386 0.000553 10 H 0.003385 -0.002378 -0.000062 -0.000042 11 H 0.000557 0.002274 -0.000042 0.001855 12 C 0.438351 0.407693 -0.044469 -0.049747 13 C 5.373342 -0.042378 0.387637 0.397090 14 H -0.042378 0.468736 -0.002380 0.002275 15 H 0.387637 -0.002380 0.471762 -0.024083 16 H 0.397090 0.002275 -0.024083 0.474431 Mulliken atomic charges: 1 1 C -0.433477 2 H 0.218432 3 H 0.223865 4 C -0.224996 5 C -0.433490 6 H 0.207354 7 H 0.218449 8 H 0.223908 9 C -0.433493 10 H 0.218429 11 H 0.223881 12 C -0.224984 13 C -0.433471 14 H 0.207319 15 H 0.218423 16 H 0.223852 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008820 4 C -0.017642 5 C 0.008867 9 C 0.008816 12 C -0.017665 13 C 0.008804 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.980420 2 H 0.531919 3 H 0.401561 4 C -0.373998 5 C -0.980109 6 H 0.467681 7 H 0.531881 8 H 0.401478 9 C -0.980255 10 H 0.531955 11 H 0.401457 12 C -0.373759 13 C -0.980446 14 H 0.467550 15 H 0.531946 16 H 0.401559 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046940 2 H 0.000000 3 H 0.000000 4 C 0.093683 5 C -0.046751 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.046842 10 H 0.000000 11 H 0.000000 12 C 0.093791 13 C -0.046940 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0005 Z= -0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3738 YY= -35.6409 ZZ= -36.8781 XY= 0.0040 XZ= -2.0266 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4095 YY= 3.3234 ZZ= 2.0861 XY= 0.0040 XZ= -2.0266 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= 0.0046 ZZZ= 0.0003 XYY= -0.0010 XXY= -0.0038 XXZ= -0.0030 XZZ= -0.0003 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.4954 YYYY= -308.2363 ZZZZ= -86.4927 XXXY= 0.0268 XXXZ= -13.2450 YYYX= 0.0078 YYYZ= 0.0053 ZZZX= -2.6547 ZZZY= 0.0016 XXYY= -111.4656 XXZZ= -73.4418 YYZZ= -68.8280 XXYZ= 0.0022 YYXZ= -4.0255 ZZXY= 0.0013 N-N= 2.317721857963D+02 E-N=-1.001885550748D+03 KE= 2.312271397624D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.867 0.004 69.180 -7.405 0.004 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 -0.000017367 0.000018178 0.000003262 2 1 0.000005530 0.000005628 0.000000127 3 1 -0.000011390 -0.000005686 0.000001032 4 6 0.000108682 0.000071150 0.000043339 5 6 0.000014099 -0.000065697 -0.000037164 6 1 -0.000035117 0.000002284 -0.000008183 7 1 0.000025238 -0.000012806 0.000006490 8 1 0.000038435 -0.000015064 0.000018273 9 6 -0.000098549 -0.000057929 0.000010011 10 1 0.000004664 0.000000101 0.000007840 11 1 -0.000006972 0.000002762 -0.000033124 12 6 -0.000069800 0.000057835 0.000008746 13 6 -0.000009613 0.000001276 -0.000005871 14 1 0.000018497 0.000008684 0.000004993 15 1 -0.000000003 0.000004130 0.000009276 16 1 0.000033665 -0.000014846 -0.000029047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108682 RMS 0.000033934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953386 -1.210195 0.253463 2 1 0 1.299770 -2.125254 -0.196507 3 1 0 0.832717 -1.280997 1.320199 4 6 0 1.412239 0.006309 -0.277565 5 6 0 1.000183 1.202300 0.260092 6 1 0 1.804750 0.002138 -1.279260 7 1 0 1.301388 2.126372 -0.200647 8 1 0 0.812150 1.275479 1.314620 9 6 0 -0.998940 1.203154 -0.260086 10 1 0 -1.299612 2.127525 0.200381 11 1 0 -0.811150 1.275887 -1.314668 12 6 0 -1.412269 0.007630 0.277589 13 6 0 -0.954556 -1.209269 -0.253467 14 1 0 -1.804496 0.003799 1.279397 15 1 0 -1.301849 -2.124040 0.196381 16 1 0 -0.834173 -1.280050 -1.320201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076934 0.000000 3 H 1.075871 1.797583 0.000000 4 C 1.404428 2.136066 2.132100 0.000000 5 C 2.412959 3.372069 2.705298 1.374504 0.000000 6 H 2.131622 2.439909 3.057526 1.075860 2.111236 7 H 3.385262 4.251628 3.760690 2.124352 1.075599 8 H 2.706396 3.753168 2.556566 2.122723 1.073659 9 C 3.146357 4.045542 3.467459 2.691937 2.065690 10 H 4.027306 5.000043 4.173589 3.475935 2.479649 11 H 3.428298 4.156203 4.022745 2.762403 2.401293 12 C 2.660828 3.482688 2.790619 2.878548 2.692112 13 C 1.974139 2.433980 2.382418 2.660814 3.146492 14 H 3.183117 4.043219 2.933812 3.573726 3.215838 15 H 2.434020 2.631118 2.555398 3.482712 4.045732 16 H 2.382576 2.555537 3.122536 2.790731 3.467600 6 7 8 9 10 6 H 0.000000 7 H 2.434983 0.000000 8 H 3.055301 1.805383 0.000000 9 C 3.215871 2.479390 2.401037 0.000000 10 H 4.042730 2.631735 2.535162 1.075591 0.000000 11 H 2.909746 2.535189 3.090026 1.073638 1.805341 12 C 3.573936 3.475876 2.762411 1.374487 2.124290 13 C 3.183320 4.027229 3.428429 2.412840 3.385149 14 H 4.424181 4.042569 2.909510 2.111251 2.435035 15 H 4.043403 5.000048 4.156463 3.371993 4.251568 16 H 2.934212 4.173456 4.022859 2.705050 3.760368 11 12 13 14 15 11 H 0.000000 12 C 2.122523 0.000000 13 C 2.706051 1.404409 0.000000 14 H 3.055179 1.075861 2.131573 0.000000 15 H 3.752807 2.136072 1.076932 2.439933 0.000000 16 H 2.556047 2.131958 1.075836 3.057401 1.797515 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5903847 4.0343611 2.4717518 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7710422917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.620553436 A.U. after 10 cycles Convg = 0.7771D-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 -0.012695546 -0.002309387 -0.001543717 2 1 0.000000490 0.000202864 0.000166081 3 1 0.000388605 -0.000071500 -0.000255584 4 6 0.000169435 0.003625918 -0.000305168 5 6 0.012567695 -0.001301950 0.002157577 6 1 0.000014469 0.000134981 0.000011786 7 1 0.000083730 -0.000106271 -0.000003979 8 1 -0.000453916 -0.000176194 -0.000483351 9 6 -0.012653642 -0.001282709 -0.002184662 10 1 -0.000053649 -0.000093143 0.000018481 11 1 0.000485131 -0.000158489 0.000467922 12 6 -0.000127483 0.003611577 0.000357245 13 6 0.012666842 -0.002338327 0.001541180 14 1 -0.000031223 0.000141521 -0.000015082 15 1 0.000005269 0.000201437 -0.000156584 16 1 -0.000366207 -0.000080327 0.000227855 ------------------------------------------------------------------- Cartesian Forces: Max 0.012695546 RMS 0.003807994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 0.31432 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930552 -1.213928 0.250142 2 1 0 1.300267 -2.123969 -0.193980 3 1 0 0.841185 -1.283107 1.321669 4 6 0 1.412354 0.012987 -0.277861 5 6 0 1.022999 1.199345 0.263384 6 1 0 1.805720 0.004854 -1.279166 7 1 0 1.303426 2.127242 -0.201913 8 1 0 0.801394 1.272664 1.310965 9 6 0 -1.021832 1.200254 -0.263406 10 1 0 -1.301377 2.128476 0.201797 11 1 0 -0.800183 1.273260 -1.311015 12 6 0 -1.412339 0.014305 0.277908 13 6 0 -0.931736 -1.213046 -0.250154 14 1 0 -1.805656 0.006564 1.279233 15 1 0 -1.302292 -2.122761 0.193930 16 1 0 -0.842471 -1.282244 -1.321679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078012 0.000000 3 H 1.077470 1.793042 0.000000 4 C 1.419944 2.141537 2.136490 0.000000 5 C 2.415079 3.366078 2.704735 1.360878 0.000000 6 H 2.142459 2.442334 3.058351 1.075832 2.102123 7 H 3.392168 4.251220 3.763702 2.118421 1.075237 8 H 2.706504 3.748446 2.556103 2.117646 1.073270 9 C 3.147031 4.055542 3.485739 2.708334 2.111597 10 H 4.019391 5.000848 4.181337 3.474147 2.503957 11 H 3.408630 4.147387 4.019966 2.747911 2.410019 12 C 2.645461 3.486134 2.801979 2.878849 2.708395 13 C 1.928319 2.411384 2.370398 2.645502 3.147117 14 H 3.167880 4.044291 2.944625 3.574937 3.233569 15 H 2.411375 2.631310 2.563456 3.486160 4.055637 16 H 2.370422 2.563500 3.134005 2.802038 3.485784 6 7 8 9 10 6 H 0.000000 7 H 2.432552 0.000000 8 H 3.053652 1.808629 0.000000 9 C 3.233542 2.503979 2.409988 0.000000 10 H 4.044387 2.635902 2.526720 1.075247 0.000000 11 H 2.898378 2.526770 3.072431 1.073286 1.808643 12 C 3.574978 3.474207 2.747961 1.360879 2.118448 13 C 3.167934 4.019428 3.408752 2.415017 3.392147 14 H 4.425770 4.044436 2.898401 2.102145 2.432628 15 H 4.044316 5.000898 4.147550 3.366042 4.251244 16 H 2.944714 4.181310 4.020033 2.704608 3.763587 11 12 13 14 15 11 H 0.000000 12 C 2.117635 0.000000 13 C 2.706372 1.419937 0.000000 14 H 3.053667 1.075830 2.142478 0.000000 15 H 3.748323 2.141545 1.078009 2.442392 0.000000 16 H 2.555876 2.136462 1.077461 3.058349 1.793035 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5887292 4.0315198 2.4700323 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7545676338 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.623972867 A.U. after 11 cycles Convg = 0.3665D-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 -0.022909250 -0.004004215 -0.003109513 2 1 -0.000125361 0.000395309 0.000298451 3 1 0.000504312 -0.000105034 -0.000527921 4 6 0.000113318 0.005351799 -0.000889143 5 6 0.022673185 -0.001435829 0.004370296 6 1 0.000160682 0.000221684 0.000035636 7 1 0.000352403 -0.000134345 0.000057284 8 1 -0.000780726 -0.000294429 -0.000998900 9 6 -0.022683614 -0.001399514 -0.004376439 10 1 -0.000349130 -0.000141471 -0.000058356 11 1 0.000778711 -0.000293979 0.001009839 12 6 -0.000104814 0.005359938 0.000881910 13 6 0.022908681 -0.004028813 0.003118794 14 1 -0.000161734 0.000221572 -0.000036490 15 1 0.000125542 0.000393682 -0.000296963 16 1 -0.000502205 -0.000106354 0.000521516 ------------------------------------------------------------------- Cartesian Forces: Max 0.022909250 RMS 0.006826126 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 0.62849 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907459 -1.217683 0.246514 2 1 0 1.299199 -2.122493 -0.191591 3 1 0 0.846313 -1.284771 1.321264 4 6 0 1.412325 0.018601 -0.278608 5 6 0 1.045962 1.197478 0.267082 6 1 0 1.808247 0.007038 -1.278813 7 1 0 1.309161 2.128036 -0.201794 8 1 0 0.791125 1.269938 1.306448 9 6 0 -1.044802 1.198415 -0.267103 10 1 0 -1.307100 2.129259 0.201693 11 1 0 -0.789925 1.270537 -1.306477 12 6 0 -1.412303 0.019924 0.278649 13 6 0 -0.908643 -1.216825 -0.246523 14 1 0 -1.808187 0.008750 1.278873 15 1 0 -1.301221 -2.121288 0.191550 16 1 0 -0.847591 -1.283917 -1.321282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078925 0.000000 3 H 1.078576 1.787628 0.000000 4 C 1.434935 2.145845 2.139798 0.000000 5 C 2.419216 3.361059 2.704204 1.349722 0.000000 6 H 2.153598 2.444603 3.058511 1.075779 2.094760 7 H 3.399438 4.250553 3.765792 2.113353 1.074735 8 H 2.706520 3.743107 2.555348 2.112850 1.072602 9 C 3.148436 4.065522 3.502205 2.725723 2.157927 10 H 4.013515 5.002486 4.188822 3.475750 2.531678 11 H 3.388824 4.137640 4.013963 2.733819 2.419072 12 C 2.629448 3.487595 2.809025 2.879072 2.725772 13 C 1.881837 2.387010 2.354239 2.629486 3.148513 14 H 3.153512 4.044788 2.953196 3.577365 3.253147 15 H 2.387005 2.628494 2.566694 3.487622 4.065610 16 H 2.354267 2.566733 3.138847 2.809082 3.502251 6 7 8 9 10 6 H 0.000000 7 H 2.430575 0.000000 8 H 3.051725 1.810935 0.000000 9 C 3.253125 2.531719 2.419051 0.000000 10 H 4.049829 2.647192 2.522195 1.074729 0.000000 11 H 2.889237 2.522259 3.054030 1.072596 1.810926 12 C 3.577401 3.475820 2.733862 1.349719 2.113358 13 C 3.153562 4.013571 3.388941 2.419162 3.399404 14 H 4.429488 4.049890 2.889253 2.094780 2.430630 15 H 4.044816 5.002557 4.137792 3.361033 4.250564 16 H 2.953277 4.188825 4.014041 2.704100 3.765684 11 12 13 14 15 11 H 0.000000 12 C 2.112821 0.000000 13 C 2.706394 1.434931 0.000000 14 H 3.051721 1.075778 2.153613 0.000000 15 H 3.742992 2.145860 1.078925 2.444658 0.000000 16 H 2.555148 2.139785 1.078580 3.058520 1.787633 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5849357 4.0273548 2.4670013 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7260566748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.628968100 A.U. after 11 cycles Convg = 0.3447D-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 -0.029331661 -0.004554324 -0.004647603 2 1 -0.000329609 0.000407763 0.000309555 3 1 0.000331213 -0.000128664 -0.000519755 4 6 -0.000039236 0.005667324 -0.001298499 5 6 0.029179150 -0.001288332 0.005809581 6 1 0.000310042 0.000208326 0.000059132 7 1 0.000908013 -0.000002079 0.000153841 8 1 -0.000846886 -0.000314422 -0.001140487 9 6 -0.029186529 -0.001256514 -0.005806894 10 1 -0.000908093 0.000002426 -0.000150548 11 1 0.000848104 -0.000312667 0.001136412 12 6 0.000045287 0.005667550 0.001293694 13 6 0.029330469 -0.004584370 0.004647789 14 1 -0.000310464 0.000209050 -0.000060354 15 1 0.000330307 0.000408290 -0.000308892 16 1 -0.000330109 -0.000129360 0.000523028 ------------------------------------------------------------------- Cartesian Forces: Max 0.029331661 RMS 0.008726060 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 0.94268 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.884363 -1.221059 0.242551 2 1 0 1.295880 -2.120923 -0.189676 3 1 0 0.848282 -1.286054 1.319613 4 6 0 1.412199 0.023074 -0.279598 5 6 0 1.069114 1.196374 0.271143 6 1 0 1.811707 0.008439 -1.278278 7 1 0 1.319449 2.128795 -0.200181 8 1 0 0.782698 1.267533 1.301673 9 6 0 -1.067959 1.197338 -0.271164 10 1 0 -1.317381 2.130034 0.200095 11 1 0 -0.781492 1.268143 -1.301706 12 6 0 -1.412172 0.024398 0.279635 13 6 0 -0.885547 -1.220225 -0.242558 14 1 0 -1.811654 0.010158 1.278331 15 1 0 -1.297900 -2.119719 0.189642 16 1 0 -0.849546 -1.285207 -1.319623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079779 0.000000 3 H 1.079624 1.781938 0.000000 4 C 1.448833 2.149032 2.142264 0.000000 5 C 2.424651 3.356819 2.703795 1.340766 0.000000 6 H 2.164383 2.446490 3.058258 1.075725 2.088861 7 H 3.406880 4.249796 3.767355 2.109258 1.074347 8 H 2.706504 3.737527 2.554492 2.108403 1.071956 9 C 3.150255 4.074952 3.517071 2.744112 2.204808 10 H 4.009901 5.005167 4.196794 3.481378 2.563616 11 H 3.369855 4.127694 4.006419 2.721613 2.429762 12 C 2.612778 3.486575 2.812204 2.879204 2.744154 13 C 1.835187 2.360653 2.334711 2.612815 3.150324 14 H 3.139625 4.043924 2.959245 3.580578 3.274197 15 H 2.360648 2.621370 2.564747 3.486601 4.075030 16 H 2.334725 2.564772 3.138182 2.812249 3.517106 6 7 8 9 10 6 H 0.000000 7 H 2.429099 0.000000 8 H 3.049644 1.812578 0.000000 9 C 3.274178 2.563663 2.429747 0.000000 10 H 4.059304 2.667039 2.523433 1.074346 0.000000 11 H 2.883069 2.523496 3.037148 1.071958 1.812578 12 C 3.580607 3.481446 2.721654 1.340765 2.109269 13 C 3.139668 4.009955 3.369959 2.424603 3.406855 14 H 4.434524 4.059363 2.883088 2.088878 2.429151 15 H 4.043947 5.005232 4.127829 3.356796 4.249810 16 H 2.959307 4.196797 4.006481 2.703701 3.767265 11 12 13 14 15 11 H 0.000000 12 C 2.108388 0.000000 13 C 2.706399 1.448829 0.000000 14 H 3.049648 1.075724 2.164398 0.000000 15 H 3.737433 2.149045 1.079778 2.446541 0.000000 16 H 2.554320 2.142251 1.079624 3.058265 1.781940 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5804362 4.0211318 2.4628963 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6906921334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.634837038 A.U. after 11 cycles Convg = 0.3000D-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 -0.031949511 -0.004282463 -0.005646072 2 1 -0.000592939 0.000347353 0.000248498 3 1 -0.000026439 -0.000115661 -0.000537886 4 6 -0.000256398 0.004803086 -0.001675830 5 6 0.032344629 -0.000722964 0.006694297 6 1 0.000457052 0.000114649 0.000084259 7 1 0.001616982 0.000113746 0.000309684 8 1 -0.000699494 -0.000262021 -0.001106007 9 6 -0.032348169 -0.000686476 -0.006694122 10 1 -0.001616893 0.000115518 -0.000308340 11 1 0.000698320 -0.000261079 0.001107175 12 6 0.000260550 0.004804952 0.001669766 13 6 0.031949621 -0.004314288 0.005649581 14 1 -0.000457386 0.000115221 -0.000084986 15 1 0.000593283 0.000347014 -0.000247848 16 1 0.000026791 -0.000116588 0.000537833 ------------------------------------------------------------------- Cartesian Forces: Max 0.032348169 RMS 0.009561779 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.25685 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861612 -1.223920 0.238316 2 1 0 1.290140 -2.119447 -0.188301 3 1 0 0.846887 -1.286951 1.316880 4 6 0 1.411938 0.026378 -0.280811 5 6 0 1.092511 1.195945 0.275546 6 1 0 1.816176 0.008841 -1.277508 7 1 0 1.335336 2.129482 -0.196843 8 1 0 0.776598 1.265671 1.296977 9 6 0 -1.091358 1.196935 -0.275566 10 1 0 -1.333267 2.130735 0.196768 11 1 0 -0.775404 1.266289 -1.297008 12 6 0 -1.411909 0.027703 0.280844 13 6 0 -0.862797 -1.223108 -0.238320 14 1 0 -1.816125 0.010566 1.277556 15 1 0 -1.292158 -2.118246 0.188274 16 1 0 -0.848149 -1.286113 -1.316888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080558 0.000000 3 H 1.080504 1.776258 0.000000 4 C 1.461368 2.151269 2.143999 0.000000 5 C 2.431141 3.353510 2.703605 1.333961 0.000000 6 H 2.174538 2.447998 3.057686 1.075695 2.084438 7 H 3.414540 4.249178 3.768549 2.106173 1.074062 8 H 2.706668 3.732130 2.553667 2.104499 1.071440 9 C 3.152571 4.083814 3.530208 2.763462 2.252334 10 H 4.009106 5.009450 4.205746 3.491784 2.600854 11 H 3.352339 4.118119 3.997908 2.711917 2.442740 12 C 2.595624 3.483018 2.811377 2.879161 2.763500 13 C 1.789069 2.332608 2.312085 2.595658 3.152634 14 H 3.126380 4.041605 2.962554 3.584571 3.296864 15 H 2.332606 2.609612 2.557404 3.483043 4.083886 16 H 2.312101 2.557427 3.132073 2.811420 3.530243 6 7 8 9 10 6 H 0.000000 7 H 2.428201 0.000000 8 H 3.047674 1.813796 0.000000 9 C 3.296848 2.600901 2.442719 0.000000 10 H 4.073686 2.697476 2.531862 1.074059 0.000000 11 H 2.880597 2.531934 3.022824 1.071439 1.813794 12 C 3.584599 3.491850 2.711946 1.333960 2.106181 13 C 3.126420 4.009161 3.352428 2.431098 3.414515 14 H 4.440942 4.073741 2.880604 2.084454 2.428245 15 H 4.041628 5.009515 4.118236 3.353490 4.249189 16 H 2.962615 4.205758 3.997961 2.703522 3.768468 11 12 13 14 15 11 H 0.000000 12 C 2.104483 0.000000 13 C 2.706576 1.461364 0.000000 14 H 3.047675 1.075695 2.174550 0.000000 15 H 3.732047 2.151280 1.080558 2.448043 0.000000 16 H 2.553515 2.143988 1.080506 3.057694 1.776261 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5756176 4.0120797 2.4576060 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6439106482 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.640991178 A.U. after 11 cycles Convg = 0.2394D-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 -0.031327866 -0.003440627 -0.006052966 2 1 -0.000831900 0.000249013 0.000155624 3 1 -0.000395545 -0.000073789 -0.000498101 4 6 -0.000493459 0.003497951 -0.001877389 5 6 0.032996092 -0.000260052 0.007046231 6 1 0.000572344 -0.000033423 0.000119469 7 1 0.002345951 0.000200617 0.000479996 8 1 -0.000397018 -0.000144261 -0.000990372 9 6 -0.032999818 -0.000225194 -0.007044346 10 1 -0.002345882 0.000203854 -0.000478525 11 1 0.000397253 -0.000143081 0.000989339 12 6 0.000496030 0.003498915 0.001872203 13 6 0.031327865 -0.003470825 0.006054738 14 1 -0.000572551 -0.000032685 -0.000120118 15 1 0.000832308 0.000248508 -0.000154951 16 1 0.000396197 -0.000074921 0.000499166 ------------------------------------------------------------------- Cartesian Forces: Max 0.032999818 RMS 0.009559136 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.57102 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839710 -1.226153 0.233969 2 1 0 1.282169 -2.118163 -0.187439 3 1 0 0.842518 -1.287361 1.313451 4 6 0 1.411537 0.028635 -0.282177 5 6 0 1.116295 1.195958 0.280227 6 1 0 1.821646 0.008011 -1.276417 7 1 0 1.357633 2.129941 -0.191699 8 1 0 0.773359 1.264672 1.292513 9 6 0 -1.115145 1.196974 -0.280247 10 1 0 -1.355563 2.131217 0.191632 11 1 0 -0.772164 1.265298 -1.292546 12 6 0 -1.411506 0.029961 0.282206 13 6 0 -0.840894 -1.225362 -0.233972 14 1 0 -1.821599 0.009742 1.276461 15 1 0 -1.284185 -2.116968 0.187417 16 1 0 -0.843774 -1.286533 -1.313456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081220 0.000000 3 H 1.081220 1.770931 0.000000 4 C 1.472374 2.152778 2.145147 0.000000 5 C 2.438290 3.351063 2.703586 1.328950 0.000000 6 H 2.183718 2.448984 3.056812 1.075699 2.081317 7 H 3.422398 4.248777 3.769453 2.103944 1.073910 8 H 2.707236 3.727293 2.553055 2.101120 1.071004 9 C 3.155538 4.092171 3.541784 2.783728 2.300752 10 H 4.011601 5.015830 4.216243 3.507447 2.644360 11 H 3.337021 4.109665 3.989296 2.705315 2.458597 12 C 2.578395 3.477196 2.807032 2.878907 2.783763 13 C 1.744534 2.303618 2.287409 2.578426 3.155595 14 H 3.113967 4.037866 2.963337 3.589273 3.321267 15 H 2.303616 2.593587 2.545401 3.477218 4.092236 16 H 2.287419 2.545418 3.121574 2.807068 3.541816 6 7 8 9 10 6 H 0.000000 7 H 2.427862 0.000000 8 H 3.045900 1.814649 0.000000 9 C 3.321255 2.644409 2.458578 0.000000 10 H 4.093633 2.740141 2.548558 1.073908 0.000000 11 H 2.882513 2.548628 3.011838 1.071006 1.814650 12 C 3.589299 3.507512 2.705341 1.328948 2.103951 13 C 3.114004 4.011654 3.337100 2.438251 3.422374 14 H 4.448643 4.093685 2.882519 2.081330 2.427900 15 H 4.037887 5.015891 4.109770 3.351043 4.248786 16 H 2.963390 4.216258 3.989341 2.703511 3.769381 11 12 13 14 15 11 H 0.000000 12 C 2.101109 0.000000 13 C 2.707155 1.472370 0.000000 14 H 3.045904 1.075699 2.183729 0.000000 15 H 3.727221 2.152788 1.081220 2.449025 0.000000 16 H 2.552921 2.145137 1.081220 3.056819 1.770933 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5712058 3.9989809 2.4509420 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5813744709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.646999087 A.U. after 11 cycles Convg = 0.1854D-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 -0.028202211 -0.002295536 -0.005815540 2 1 -0.000951364 0.000132547 0.000066459 3 1 -0.000652321 -0.000018112 -0.000401904 4 6 -0.000643576 0.002190665 -0.001894252 5 6 0.032033912 -0.000047118 0.006895603 6 1 0.000643107 -0.000190886 0.000164939 7 1 0.002970201 0.000215245 0.000631793 8 1 -0.000051818 0.000007808 -0.000793493 9 6 -0.032035660 -0.000012858 -0.006896009 10 1 -0.002970251 0.000218794 -0.000630622 11 1 0.000051148 0.000008844 0.000794684 12 6 0.000644667 0.002191159 0.001889608 13 6 0.028203453 -0.002322766 0.005818375 14 1 -0.000643458 -0.000190190 -0.000165475 15 1 0.000951538 0.000131784 -0.000065920 16 1 0.000652634 -0.000019382 0.000401754 ------------------------------------------------------------------- Cartesian Forces: Max 0.032035660 RMS 0.008965298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0013055348 Current lowest Hessian eigenvalue = 0.0009957716 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 1.88517 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819338 -1.227670 0.229760 2 1 0 1.272715 -2.117098 -0.186913 3 1 0 0.835972 -1.287176 1.309776 4 6 0 1.411060 0.029995 -0.283625 5 6 0 1.140743 1.196183 0.285128 6 1 0 1.828109 0.005807 -1.274927 7 1 0 1.386967 2.129901 -0.184769 8 1 0 0.773282 1.264804 1.288450 9 6 0 -1.139594 1.197225 -0.285146 10 1 0 -1.384897 2.131204 0.184710 11 1 0 -0.772093 1.265440 -1.288481 12 6 0 -1.411028 0.031320 0.283651 13 6 0 -0.820522 -1.226899 -0.229761 14 1 0 -1.828066 0.007546 1.274967 15 1 0 -1.274730 -2.115910 0.186897 16 1 0 -0.837224 -1.286361 -1.309779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081781 0.000000 3 H 1.081782 1.766238 0.000000 4 C 1.481695 2.153717 2.145831 0.000000 5 C 2.445696 3.349339 2.703675 1.325348 0.000000 6 H 2.191612 2.449278 3.055623 1.075729 2.079240 7 H 3.430353 4.248537 3.770103 2.102371 1.073899 8 H 2.708389 3.723358 2.552839 2.098317 1.070697 9 C 3.159535 4.100442 3.552307 2.805043 2.350564 10 H 4.017800 5.024846 4.228871 3.528710 2.695033 11 H 3.324651 4.103201 3.981540 2.702261 2.477899 12 C 2.561737 3.469815 2.800067 2.878539 2.805075 13 C 1.703027 2.275068 2.262251 2.561765 3.159588 14 H 3.102735 4.033119 2.962197 3.594670 3.347606 15 H 2.275067 2.574726 2.530360 3.469836 4.100502 16 H 2.262261 2.530375 3.108321 2.800101 3.552338 6 7 8 9 10 6 H 0.000000 7 H 2.427927 0.000000 8 H 3.044443 1.815317 0.000000 9 C 3.347597 2.695083 2.477875 0.000000 10 H 4.119619 2.796381 2.574223 1.073897 0.000000 11 H 2.889275 2.574299 3.004788 1.070696 1.815315 12 C 3.594695 3.528773 2.702279 1.325346 2.102376 13 C 3.102770 4.017853 3.324719 2.445660 3.430330 14 H 4.457530 4.119667 2.889271 2.079251 2.427959 15 H 4.033140 5.024906 4.103291 3.349321 4.248544 16 H 2.962248 4.228891 3.981578 2.703609 3.770039 11 12 13 14 15 11 H 0.000000 12 C 2.098306 0.000000 13 C 2.708318 1.481690 0.000000 14 H 3.044444 1.075729 2.191622 0.000000 15 H 3.723293 2.153726 1.081780 2.449315 0.000000 16 H 2.552720 2.145823 1.081783 3.055630 1.766240 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5678693 3.9799730 2.4424757 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4891236929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.652572112 A.U. after 11 cycles Convg = 0.1616D-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 -0.023332165 -0.001112546 -0.005000288 2 1 -0.000919859 0.000036898 0.000013548 3 1 -0.000741341 0.000044707 -0.000262634 4 6 -0.000590341 0.001134933 -0.001741522 5 6 0.030108575 -0.000082224 0.006373940 6 1 0.000670620 -0.000325824 0.000211174 7 1 0.003401465 0.000135541 0.000747251 8 1 0.000285561 0.000161702 -0.000586948 9 6 -0.030111220 -0.000051121 -0.006372323 10 1 -0.003401692 0.000139728 -0.000746175 11 1 -0.000284965 0.000162982 0.000586215 12 6 0.000590609 0.001135728 0.001737283 13 6 0.023333735 -0.001135180 0.005001836 14 1 -0.000670979 -0.000325062 -0.000211590 15 1 0.000920104 0.000036256 -0.000013073 16 1 0.000741891 0.000043481 0.000263308 ------------------------------------------------------------------- Cartesian Forces: Max 0.030111220 RMS 0.008003279 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 2.19927 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801336 -1.228415 0.226017 2 1 0 1.262899 -2.116190 -0.186409 3 1 0 0.828381 -1.286241 1.306361 4 6 0 1.410684 0.030626 -0.285075 5 6 0 1.166170 1.196391 0.290179 6 1 0 1.835529 0.002184 -1.272997 7 1 0 1.423545 2.128973 -0.176253 8 1 0 0.776737 1.266279 1.284877 9 6 0 -1.165022 1.197461 -0.290196 10 1 0 -1.421477 2.130311 0.176202 11 1 0 -0.775543 1.266927 -1.284909 12 6 0 -1.410653 0.031952 0.285097 13 6 0 -0.802518 -1.227662 -0.226017 14 1 0 -1.835491 0.003931 1.273034 15 1 0 -1.264911 -2.115009 0.186397 16 1 0 -0.829626 -1.285439 -1.306361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082256 0.000000 3 H 1.082228 1.762379 0.000000 4 C 1.489196 2.154157 2.146132 0.000000 5 C 2.452938 3.348087 2.703737 1.322767 0.000000 6 H 2.197947 2.448690 3.054091 1.075775 2.077905 7 H 3.438171 4.248213 3.770418 2.101206 1.074015 8 H 2.710219 3.720501 2.553133 2.096062 1.070498 9 C 3.165110 4.109240 3.562503 2.827683 2.402351 10 H 4.027955 5.036877 4.244049 3.555642 2.753382 11 H 3.316049 4.099686 3.975665 2.703275 2.501224 12 C 2.546549 3.461894 2.791753 2.878375 2.827713 13 C 1.666339 2.248777 2.238625 2.546574 3.165158 14 H 3.093182 4.028015 2.960045 3.600842 3.376082 15 H 2.248776 2.555153 2.514566 3.461913 4.109294 16 H 2.238631 2.514577 3.094398 2.791781 3.562530 6 7 8 9 10 6 H 0.000000 7 H 2.428128 0.000000 8 H 3.043303 1.815903 0.000000 9 C 3.376077 2.753430 2.501204 0.000000 10 H 4.151770 2.866771 2.609187 1.074013 0.000000 11 H 2.901278 2.609258 3.002228 1.070501 1.815903 12 C 3.600867 3.555702 2.703294 1.322765 2.101211 13 C 3.093215 4.028006 3.316110 2.452906 3.438149 14 H 4.467511 4.151813 2.901275 2.077915 2.428156 15 H 4.028034 5.036933 4.099767 3.348071 4.248219 16 H 2.960090 4.244070 3.975699 2.703678 3.770362 11 12 13 14 15 11 H 0.000000 12 C 2.096055 0.000000 13 C 2.710157 1.489192 0.000000 14 H 3.043307 1.075774 2.197955 0.000000 15 H 3.720445 2.154165 1.082256 2.448724 0.000000 16 H 2.553029 2.146125 1.082227 3.054098 1.762381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5662665 3.9527860 2.4316045 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3453084957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.657546207 A.U. after 11 cycles Convg = 0.1700D-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 -0.017571401 -0.000080650 -0.003778192 2 1 -0.000755818 -0.000017295 0.000007696 3 1 -0.000680426 0.000108961 -0.000116699 4 6 -0.000239633 0.000377930 -0.001478036 5 6 0.027669971 -0.000235273 0.005594931 6 1 0.000658444 -0.000417188 0.000248035 7 1 0.003594487 -0.000035604 0.000819534 8 1 0.000572532 0.000290577 -0.000386086 9 6 -0.027670943 -0.000206309 -0.005596038 10 1 -0.003594986 -0.000031241 -0.000818577 11 1 -0.000573073 0.000291828 0.000387624 12 6 0.000239228 0.000378518 0.001474596 13 6 0.017574110 -0.000097593 0.003780414 14 1 -0.000659007 -0.000416556 -0.000248418 15 1 0.000755830 -0.000017974 -0.000007297 16 1 0.000680684 0.000107870 0.000116512 ------------------------------------------------------------------- Cartesian Forces: Max 0.027670943 RMS 0.006887100 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 = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 2.51327 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786629 -1.228367 0.223096 2 1 0 1.254018 -2.115328 -0.185528 3 1 0 0.820925 -1.284380 1.303659 4 6 0 1.410736 0.030675 -0.286441 5 6 0 1.192759 1.196417 0.295279 6 1 0 1.843827 -0.002773 -1.270664 7 1 0 1.466965 2.126737 -0.166506 8 1 0 0.783981 1.269167 1.281892 9 6 0 -1.191613 1.197516 -0.295296 10 1 0 -1.464900 2.128118 0.166462 11 1 0 -0.782794 1.269831 -1.281922 12 6 0 -1.410705 0.032001 0.286460 13 6 0 -0.787808 -1.227628 -0.223094 14 1 0 -1.843795 -0.001017 1.270698 15 1 0 -1.256028 -2.114155 0.185521 16 1 0 -0.822166 -1.283591 -1.303659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082648 0.000000 3 H 1.082558 1.759467 0.000000 4 C 1.494766 2.154083 2.146081 0.000000 5 C 2.459620 3.347026 2.703599 1.320934 0.000000 6 H 2.202514 2.447097 3.052210 1.075817 2.077046 7 H 3.445486 4.247450 3.770209 2.100244 1.074211 8 H 2.712699 3.718745 2.553907 2.094362 1.070420 9 C 3.172866 4.119235 3.573062 2.851985 2.456423 10 H 4.042101 5.052054 4.261849 3.587990 2.819187 11 H 3.311973 4.099999 3.972548 2.708886 2.528985 12 C 2.533934 3.454642 2.783474 2.879019 2.852011 13 C 1.636441 2.226764 2.218607 2.533957 3.172909 14 H 3.085934 4.023351 2.957843 3.607999 3.406751 15 H 2.226764 2.537324 2.500498 3.454660 4.119283 16 H 2.218614 2.500509 3.081859 2.783501 3.573089 6 7 8 9 10 6 H 0.000000 7 H 2.428168 0.000000 8 H 3.042474 1.816522 0.000000 9 C 3.406747 2.819233 2.528959 0.000000 10 H 4.189713 2.950712 2.653196 1.074210 0.000000 11 H 2.918695 2.653273 3.004652 1.070418 1.816519 12 C 3.608022 3.588047 2.708895 1.320933 2.100248 13 C 3.085964 4.042149 3.312022 2.459592 3.445466 14 H 4.478512 4.189752 2.918681 2.077055 2.428191 15 H 4.023371 5.052107 4.100066 3.347013 4.247455 16 H 2.957888 4.261874 3.972575 2.703548 3.770161 11 12 13 14 15 11 H 0.000000 12 C 2.094354 0.000000 13 C 2.712645 1.494762 0.000000 14 H 3.042474 1.075816 2.202520 0.000000 15 H 3.718696 2.154090 1.082648 2.447127 0.000000 16 H 2.553817 2.146075 1.082558 3.052218 1.759469 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668934 3.9152935 2.4176780 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1218365878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.661876511 A.U. after 11 cycles Convg = 0.1845D-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 -0.011983377 0.000683884 -0.002455161 2 1 -0.000519429 -0.000032799 0.000040441 3 1 -0.000527948 0.000166884 0.000019091 4 6 0.000423555 -0.000072703 -0.001144315 5 6 0.025003121 -0.000414063 0.004679641 6 1 0.000619002 -0.000458709 0.000262262 7 1 0.003540133 -0.000259870 0.000843647 8 1 0.000802088 0.000377190 -0.000218982 9 6 -0.025006169 -0.000388839 -0.004677397 10 1 -0.003540818 -0.000255680 -0.000842890 11 1 -0.000800715 0.000378662 0.000217571 12 6 -0.000423950 -0.000071011 0.001141076 13 6 0.011985824 0.000672121 0.002456095 14 1 -0.000619472 -0.000458027 -0.000262531 15 1 0.000519648 -0.000033084 -0.000040111 16 1 0.000528504 0.000166044 -0.000018438 ------------------------------------------------------------------- Cartesian Forces: Max 0.025006169 RMS 0.005824805 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 = 0.31386 NET REACTION COORDINATE UP TO THIS POINT = 2.82712 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775692 -1.227576 0.221224 2 1 0 1.247187 -2.114404 -0.183890 3 1 0 0.814581 -1.281474 1.302013 4 6 0 1.411657 0.030311 -0.287618 5 6 0 1.220342 1.196127 0.300256 6 1 0 1.852786 -0.008810 -1.268078 7 1 0 1.515454 2.122920 -0.156216 8 1 0 0.795204 1.273388 1.279540 9 6 0 -1.219198 1.197255 -0.300272 10 1 0 -1.513398 2.124348 0.156175 11 1 0 -0.794002 1.274070 -1.279571 12 6 0 -1.411627 0.031639 0.287634 13 6 0 -0.776869 -1.226848 -0.221221 14 1 0 -1.852762 -0.007045 1.268108 15 1 0 -1.249193 -2.113235 0.183888 16 1 0 -0.815814 -1.280696 -1.302009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082999 0.000000 3 H 1.082831 1.757506 0.000000 4 C 1.498550 2.153511 2.145741 0.000000 5 C 2.465421 3.345853 2.703085 1.319593 0.000000 6 H 2.205344 2.444532 3.050067 1.075838 2.076423 7 H 3.451889 4.245898 3.769291 2.099298 1.074432 8 H 2.715738 3.717936 2.555034 2.093141 1.070377 9 C 3.182978 4.130821 3.584365 2.878075 2.512368 10 H 4.059503 5.069861 4.281595 3.624623 2.890621 11 H 3.312787 4.104719 3.972772 2.719529 2.561154 12 C 2.524757 3.449221 2.776551 2.881293 2.878099 13 C 1.614374 2.210419 2.203619 2.524777 3.183017 14 H 3.081304 4.019819 2.956356 3.616367 3.439234 15 H 2.210418 2.523326 2.490220 3.449236 4.130863 16 H 2.203622 2.490227 3.072315 2.776572 3.584388 6 7 8 9 10 6 H 0.000000 7 H 2.427819 0.000000 8 H 3.041853 1.817102 0.000000 9 C 3.439234 2.890663 2.561136 0.000000 10 H 4.232028 3.044920 2.704760 1.074430 0.000000 11 H 2.941326 2.704822 3.012412 1.070382 1.817105 12 C 3.616389 3.624674 2.719544 1.319591 2.099302 13 C 3.081333 4.059546 3.312835 2.465396 3.451872 14 H 4.490360 4.232060 2.941320 2.076429 2.427838 15 H 4.019837 5.069907 4.104781 3.345841 4.245902 16 H 2.956395 4.281618 3.972797 2.703042 3.769251 11 12 13 14 15 11 H 0.000000 12 C 2.093137 0.000000 13 C 2.715692 1.498546 0.000000 14 H 3.041857 1.075838 2.205350 0.000000 15 H 3.717895 2.153517 1.082999 2.444559 0.000000 16 H 2.554957 2.145736 1.082830 3.050074 1.757507 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5700841 3.8669863 2.4004835 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8020749281 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.665617169 A.U. after 11 cycles Convg = 0.1812D-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 -0.007499182 0.001138906 -0.001313363 2 1 -0.000314354 -0.000007273 0.000099340 3 1 -0.000372242 0.000210957 0.000096507 4 6 0.001275557 -0.000338626 -0.000810662 5 6 0.022344766 -0.000483821 0.003709618 6 1 0.000566798 -0.000451615 0.000245337 7 1 0.003287442 -0.000484812 0.000820183 8 1 0.000939108 0.000405029 -0.000044762 9 6 -0.022344507 -0.000460176 -0.003712728 10 1 -0.003288325 -0.000481049 -0.000819566 11 1 -0.000940492 0.000406360 0.000047838 12 6 -0.001276267 -0.000337052 0.000808588 13 6 0.007502590 0.001131730 0.001315184 14 1 -0.000567571 -0.000451209 -0.000245593 15 1 0.000314254 -0.000007638 -0.000099040 16 1 0.000372424 0.000210291 -0.000096881 ------------------------------------------------------------------- Cartesian Forces: Max 0.022344766 RMS 0.004952306 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 = 0.31380 NET REACTION COORDINATE UP TO THIS POINT = 3.14093 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768162 -1.226150 0.220369 2 1 0 1.242475 -2.113373 -0.181307 3 1 0 0.809508 -1.277538 1.301399 4 6 0 1.413826 0.029649 -0.288538 5 6 0 1.248487 1.195513 0.304929 6 1 0 1.862164 -0.015559 -1.265455 7 1 0 1.566580 2.117542 -0.146055 8 1 0 0.809991 1.278552 1.277885 9 6 0 -1.247345 1.196671 -0.304946 10 1 0 -1.564533 2.119020 0.146022 11 1 0 -0.808804 1.279257 -1.277913 12 6 0 -1.413797 0.030980 0.288552 13 6 0 -0.769335 -1.225428 -0.220364 14 1 0 -1.862149 -0.013786 1.265483 15 1 0 -1.244481 -2.112208 0.181309 16 1 0 -0.810738 -1.276769 -1.301395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083274 0.000000 3 H 1.083040 1.756274 0.000000 4 C 1.500966 2.152534 2.145189 0.000000 5 C 2.470286 3.344427 2.702154 1.318627 0.000000 6 H 2.206817 2.441355 3.047854 1.075834 2.075910 7 H 3.457169 4.243458 3.767606 2.098317 1.074573 8 H 2.719122 3.717720 2.556199 2.092380 1.070429 9 C 3.195040 4.143776 3.596206 2.905863 2.569266 10 H 4.078866 5.089164 4.302043 3.664005 2.964995 11 H 3.317941 4.113421 3.976051 2.735045 2.597085 12 C 2.519121 3.445984 2.771492 2.885912 2.905884 13 C 1.599419 2.199398 2.193450 2.519139 3.195074 14 H 3.079062 4.017482 2.955691 3.626138 3.472913 15 H 2.199399 2.513254 2.483978 3.445998 4.143814 16 H 2.193456 2.483986 3.065898 2.771515 3.596229 6 7 8 9 10 6 H 0.000000 7 H 2.427045 0.000000 8 H 3.041443 1.817674 0.000000 9 C 3.472913 2.965034 2.597054 0.000000 10 H 4.276792 3.144707 2.761497 1.074573 0.000000 11 H 2.968295 2.761571 3.025327 1.070422 1.817668 12 C 3.626158 3.664051 2.735041 1.318628 2.098319 13 C 3.079088 4.078906 3.317972 2.470266 3.457154 14 H 4.502905 4.276819 2.968269 2.075918 2.427062 15 H 4.017500 5.089206 4.113464 3.344418 4.243461 16 H 2.955731 4.302069 3.976067 2.702118 3.767572 11 12 13 14 15 11 H 0.000000 12 C 2.092372 0.000000 13 C 2.719084 1.500963 0.000000 14 H 3.041440 1.075834 2.206821 0.000000 15 H 3.717684 2.152539 1.083274 2.441377 0.000000 16 H 2.556134 2.145185 1.083041 3.047860 1.756275 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5757916 3.8096124 2.3804462 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3919572111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.668867114 A.U. after 10 cycles Convg = 0.9530D-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 -0.004518917 0.001377938 -0.000498190 2 1 -0.000172653 0.000015074 0.000157256 3 1 -0.000252596 0.000234430 0.000132135 4 6 0.002099580 -0.000467868 -0.000496905 5 6 0.019822880 -0.000503414 0.002827521 6 1 0.000520073 -0.000415268 0.000201247 7 1 0.002924567 -0.000632680 0.000745206 8 1 0.001014352 0.000380058 0.000084022 9 6 -0.019828324 -0.000484026 -0.002821771 10 1 -0.002925404 -0.000629668 -0.000744813 11 1 -0.001010863 0.000381632 -0.000088507 12 6 -0.002099770 -0.000464232 0.000494201 13 6 0.004521063 0.001373375 0.000498340 14 1 -0.000520387 -0.000414533 -0.000201387 15 1 0.000173106 0.000015226 -0.000157027 16 1 0.000253293 0.000233956 -0.000131327 ------------------------------------------------------------------- Cartesian Forces: Max 0.019828324 RMS 0.004282136 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 3.45483 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762997 -1.224204 0.220333 2 1 0 1.239373 -2.112275 -0.177684 3 1 0 0.805395 -1.272688 1.301653 4 6 0 1.417414 0.028792 -0.289168 5 6 0 1.276836 1.194596 0.309160 6 1 0 1.871850 -0.022743 -1.262948 7 1 0 1.618156 2.110872 -0.136604 8 1 0 0.827959 1.284190 1.276846 9 6 0 -1.275699 1.195783 -0.309173 10 1 0 -1.616124 2.112402 0.136569 11 1 0 -0.826730 1.284916 -1.276875 12 6 0 -1.417386 0.030128 0.289178 13 6 0 -0.764167 -1.223487 -0.220327 14 1 0 -1.871845 -0.020958 1.262971 15 1 0 -1.241373 -2.111110 0.177691 16 1 0 -0.806613 -1.271927 -1.301646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083523 0.000000 3 H 1.083237 1.755472 0.000000 4 C 1.502615 2.151347 2.144558 0.000000 5 C 2.474372 3.342726 2.700887 1.317899 0.000000 6 H 2.207529 2.438025 3.045795 1.075833 2.075446 7 H 3.461421 4.240299 3.765322 2.097292 1.074601 8 H 2.722588 3.717646 2.557098 2.091861 1.070484 9 C 3.208269 4.157658 3.608194 2.935153 2.626361 10 H 4.098801 5.108866 4.322038 3.704731 3.039963 11 H 3.326341 4.125277 3.981705 2.754922 2.636030 12 C 2.516378 3.444738 2.768247 2.893194 2.935169 13 C 1.589468 2.192244 2.186862 2.516393 3.208298 14 H 3.078520 4.016064 2.955662 3.637421 3.507353 15 H 2.192241 2.506071 2.481028 3.444747 4.157686 16 H 2.186863 2.481034 3.061982 2.768262 3.608212 6 7 8 9 10 6 H 0.000000 7 H 2.425969 0.000000 8 H 3.041108 1.818146 0.000000 9 C 3.507357 3.039994 2.636030 0.000000 10 H 4.322436 3.245796 2.821296 1.074600 0.000000 11 H 2.998750 2.821327 3.042941 1.070498 1.818159 12 C 3.637439 3.704767 2.754948 1.317896 2.097296 13 C 3.078543 4.098832 3.326385 2.474354 3.461410 14 H 4.516140 4.322455 2.998758 2.075448 2.425984 15 H 4.016077 5.108896 4.125330 3.342717 4.240305 16 H 2.955693 4.322055 3.981731 2.700859 3.765296 11 12 13 14 15 11 H 0.000000 12 C 2.091863 0.000000 13 C 2.722553 1.502612 0.000000 14 H 3.041117 1.075832 2.207533 0.000000 15 H 3.717618 2.151351 1.083521 2.438045 0.000000 16 H 2.557043 2.144554 1.083235 3.045801 1.755472 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5838559 3.7460399 2.3583553 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9154592841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.671715780 A.U. after 10 cycles Convg = 0.8815D-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 -0.002699263 0.001493756 0.000046737 2 1 -0.000117354 0.000038680 0.000205885 3 1 -0.000195105 0.000243920 0.000121775 4 6 0.002711933 -0.000585067 -0.000257384 5 6 0.017538068 -0.000480669 0.002063381 6 1 0.000472607 -0.000368428 0.000152400 7 1 0.002540097 -0.000680159 0.000632053 8 1 0.001000708 0.000326449 0.000215097 9 6 -0.017532997 -0.000460099 -0.002073806 10 1 -0.002541036 -0.000677644 -0.000631850 11 1 -0.001006346 0.000327412 -0.000205881 12 6 -0.002712945 -0.000583263 0.000257232 13 6 0.002703485 0.001491929 -0.000044888 14 1 -0.000473759 -0.000368480 -0.000152614 15 1 0.000116825 0.000038150 -0.000205578 16 1 0.000195082 0.000243514 -0.000122560 ------------------------------------------------------------------- Cartesian Forces: Max 0.017538068 RMS 0.003754520 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 3.76890 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759440 -1.221788 0.220967 2 1 0 1.236891 -2.111202 -0.173072 3 1 0 0.801553 -1.267015 1.302522 4 6 0 1.422347 0.027718 -0.289540 5 6 0 1.305208 1.193456 0.312909 6 1 0 1.881757 -0.030233 -1.260636 7 1 0 1.669131 2.103285 -0.128026 8 1 0 0.848193 1.289857 1.276405 9 6 0 -1.304069 1.194674 -0.312927 10 1 0 -1.667106 2.104861 0.128002 11 1 0 -0.847031 1.290613 -1.276426 12 6 0 -1.422319 0.029059 0.289551 13 6 0 -0.760604 -1.221074 -0.220960 14 1 0 -1.881761 -0.028444 1.260659 15 1 0 -1.238895 -2.110039 0.173079 16 1 0 -0.802767 -1.266258 -1.302517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083643 0.000000 3 H 1.083319 1.754865 0.000000 4 C 1.503772 2.150102 2.143917 0.000000 5 C 2.477846 3.340900 2.699429 1.317426 0.000000 6 H 2.207838 2.434970 3.044052 1.075845 2.075059 7 H 3.464887 4.236834 3.762722 2.096417 1.074547 8 H 2.725837 3.717428 2.557430 2.091609 1.070737 9 C 3.222174 4.171912 3.619839 2.965751 2.683281 10 H 4.118660 5.128257 4.340889 3.746142 3.114401 11 H 3.336930 4.139139 3.988768 2.778296 2.677230 12 C 2.515829 3.444726 2.766139 2.903011 2.965766 13 C 1.582983 2.187374 2.182531 2.515842 3.222197 14 H 3.079119 4.014904 2.955670 3.650123 3.542321 15 H 2.187379 2.499867 2.479871 3.444739 4.171941 16 H 2.182538 2.479875 3.059424 2.766158 3.619856 6 7 8 9 10 6 H 0.000000 7 H 2.424853 0.000000 8 H 3.040965 1.818799 0.000000 9 C 3.542321 3.114431 2.677175 0.000000 10 H 4.368223 3.346047 2.882670 1.074548 0.000000 11 H 3.031694 2.882764 3.064430 1.070710 1.818774 12 C 3.650139 3.746177 2.778257 1.317429 2.096418 13 C 3.079140 4.118690 3.336930 2.477832 3.464876 14 H 4.530011 4.368243 3.031635 2.075070 2.424866 15 H 4.014922 5.128291 4.139148 3.340894 4.236835 16 H 2.955704 4.340913 3.988763 2.699403 3.762699 11 12 13 14 15 11 H 0.000000 12 C 2.091593 0.000000 13 C 2.725813 1.503769 0.000000 14 H 3.040950 1.075845 2.207839 0.000000 15 H 3.717399 2.150105 1.083645 2.434983 0.000000 16 H 2.557388 2.143915 1.083321 3.044056 1.754866 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5939828 3.6786852 2.3348908 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3938360719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.674224829 A.U. after 10 cycles Convg = 0.8171D-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 -0.001810366 0.001592219 0.000344480 2 1 -0.000055128 0.000013635 0.000229348 3 1 -0.000150343 0.000242651 0.000151568 4 6 0.003089002 -0.000602634 -0.000050324 5 6 0.015436503 -0.000537429 0.001522548 6 1 0.000427269 -0.000330526 0.000112294 7 1 0.002162825 -0.000658312 0.000505818 8 1 0.001007372 0.000269897 0.000213700 9 6 -0.015451775 -0.000526231 -0.001501182 10 1 -0.002163439 -0.000656525 -0.000505620 11 1 -0.000995055 0.000272087 -0.000231506 12 6 -0.003088454 -0.000595835 0.000046154 13 6 0.001810627 0.001589343 -0.000345338 14 1 -0.000426674 -0.000329124 -0.000112275 15 1 0.000056299 0.000014360 -0.000229354 16 1 0.000151338 0.000242425 -0.000150311 ------------------------------------------------------------------- Cartesian Forces: Max 0.015451775 RMS 0.003315845 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 4.08307 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756510 -1.218961 0.222134 2 1 0 1.235090 -2.110168 -0.167249 3 1 0 0.797847 -1.260515 1.304055 4 6 0 1.428461 0.026519 -0.289664 5 6 0 1.333513 1.192054 0.316132 6 1 0 1.891729 -0.038078 -1.258546 7 1 0 1.718381 2.095004 -0.120817 8 1 0 0.870928 1.295508 1.276271 9 6 0 -1.332385 1.193298 -0.316139 10 1 0 -1.716388 2.096632 0.120776 11 1 0 -0.869603 1.296284 -1.276300 12 6 0 -1.428437 0.027868 0.289667 13 6 0 -0.757672 -1.218251 -0.222126 14 1 0 -1.891749 -0.036267 1.258557 15 1 0 -1.237080 -2.109005 0.167265 16 1 0 -0.799046 -1.259770 -1.304044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083931 0.000000 3 H 1.083508 1.754373 0.000000 4 C 1.504883 2.148909 2.143378 0.000000 5 C 2.480879 3.338865 2.697782 1.316995 0.000000 6 H 2.208080 2.432214 3.042672 1.075882 2.074714 7 H 3.467733 4.233107 3.759940 2.095517 1.074414 8 H 2.728892 3.716853 2.557219 2.091251 1.070773 9 C 3.236080 4.186524 3.630994 2.997390 2.739851 10 H 4.137470 5.146975 4.357977 3.787335 3.187213 11 H 3.349030 4.154954 3.996979 2.804790 2.720372 12 C 2.516572 3.445917 2.765005 2.915045 2.997399 13 C 1.578010 2.183947 2.179599 2.516583 3.236101 14 H 3.079970 4.013865 2.955466 3.663976 3.577605 15 H 2.183940 2.494699 2.480555 3.445918 4.186539 16 H 2.179597 2.480563 3.058145 2.765012 3.631009 6 7 8 9 10 6 H 0.000000 7 H 2.423739 0.000000 8 H 3.040688 1.819128 0.000000 9 C 3.577615 3.187225 2.720442 0.000000 10 H 4.413391 3.443256 2.944685 1.074414 0.000000 11 H 3.066886 2.944615 3.089509 1.070832 1.819182 12 C 3.663988 3.787349 2.804884 1.316987 2.095525 13 C 3.079984 4.137482 3.349106 2.480867 3.467732 14 H 4.544284 4.413392 3.066972 2.074701 2.423748 15 H 4.013866 5.146983 4.155033 3.338857 4.233117 16 H 2.955482 4.357978 3.997034 2.697767 3.759928 11 12 13 14 15 11 H 0.000000 12 C 2.091274 0.000000 13 C 2.728863 1.504882 0.000000 14 H 3.040719 1.075881 2.208085 0.000000 15 H 3.716841 2.148912 1.083928 2.432232 0.000000 16 H 2.557178 2.143375 1.083505 3.042677 1.754373 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6061900 3.6097087 2.3107517 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8529817413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.676437837 A.U. after 10 cycles Convg = 0.7650D-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 -0.001054481 0.001596317 0.000604229 2 1 -0.000117396 0.000068914 0.000267362 3 1 -0.000182065 0.000245595 0.000099160 4 6 0.003164382 -0.000768397 0.000051389 5 6 0.013634233 -0.000509160 0.000999205 6 1 0.000362391 -0.000288269 0.000082503 7 1 0.001862248 -0.000573656 0.000375567 8 1 0.000875488 0.000218945 0.000350064 9 6 -0.013607121 -0.000483613 -0.001043262 10 1 -0.001862417 -0.000572939 -0.000376073 11 1 -0.000900670 0.000218014 -0.000312502 12 6 -0.003167290 -0.000771901 -0.000045610 13 6 0.001060889 0.001597621 -0.000601709 14 1 -0.000365288 -0.000290245 -0.000082853 15 1 0.000115559 0.000067571 -0.000266804 16 1 0.000181538 0.000245203 -0.000100668 ------------------------------------------------------------------- Cartesian Forces: Max 0.013634233 RMS 0.002935162 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 4.39730 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754656 -1.215647 0.223918 2 1 0 1.232361 -2.109252 -0.160586 3 1 0 0.793294 -1.253205 1.305942 4 6 0 1.435425 0.024969 -0.289608 5 6 0 1.361709 1.190537 0.318938 6 1 0 1.901450 -0.046186 -1.256724 7 1 0 1.766688 2.086358 -0.114373 8 1 0 0.894310 1.300778 1.276707 9 6 0 -1.360568 1.191816 -0.318967 10 1 0 -1.764662 2.088019 0.114377 11 1 0 -0.893323 1.301600 -1.276718 12 6 0 -1.435395 0.026323 0.289624 13 6 0 -0.755809 -1.214935 -0.223908 14 1 0 -1.901466 -0.044396 1.256751 15 1 0 -1.234371 -2.108091 0.160592 16 1 0 -0.794492 -1.252455 -1.305936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083779 0.000000 3 H 1.083365 1.753939 0.000000 4 C 1.505418 2.147739 2.142858 0.000000 5 C 2.483397 3.336957 2.696136 1.316932 0.000000 6 H 2.207957 2.430111 3.041736 1.075898 2.074491 7 H 3.470142 4.229751 3.757323 2.095177 1.074366 8 H 2.731348 3.715965 2.556147 2.091371 1.071418 9 C 3.250350 4.200645 3.641096 3.029846 2.796018 10 H 4.156101 5.164770 4.373414 3.828830 3.259067 11 H 3.362183 4.171114 4.005226 2.833238 2.764710 12 C 2.518557 3.446781 2.763540 2.928672 3.029859 13 C 1.575454 2.180971 2.177528 2.518568 3.250363 14 H 3.081162 4.011652 2.953874 3.678434 3.612875 15 H 2.180985 2.487554 2.480743 3.446801 4.200673 16 H 2.177537 2.480738 3.056627 2.763559 3.641102 6 7 8 9 10 6 H 0.000000 7 H 2.422988 0.000000 8 H 3.040874 1.820243 0.000000 9 C 3.612866 3.259110 2.764511 0.000000 10 H 4.458153 3.538752 3.006807 1.074364 0.000000 11 H 3.102850 3.007084 3.116987 1.071288 1.820119 12 C 3.678448 3.828877 2.833036 1.316950 2.095166 13 C 3.081186 4.156144 3.362075 2.483389 3.470120 14 H 4.558479 4.458189 3.102620 2.074531 2.423000 15 H 4.011684 5.164821 4.171017 3.336959 4.229739 16 H 2.953913 4.373458 4.005132 2.696110 3.757297 11 12 13 14 15 11 H 0.000000 12 C 2.091315 0.000000 13 C 2.731349 1.505415 0.000000 14 H 3.040809 1.075899 2.207950 0.000000 15 H 3.715934 2.147740 1.083785 2.430107 0.000000 16 H 2.556133 2.142858 1.083369 3.041737 1.753941 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6201009 3.5399387 2.2861873 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2956562688 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.678387992 A.U. after 10 cycles Convg = 0.7110D-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 -0.001316206 0.001698332 0.000583982 2 1 0.000061175 -0.000059430 0.000253543 3 1 -0.000101856 0.000236914 0.000237961 4 6 0.003194120 -0.000531575 0.000252010 5 6 0.011839863 -0.000712395 0.000819915 6 1 0.000328795 -0.000274831 0.000050050 7 1 0.001520730 -0.000542531 0.000282393 8 1 0.000997741 0.000177358 0.000093064 9 6 -0.011903653 -0.000727185 -0.000721582 10 1 -0.001522829 -0.000538571 -0.000280486 11 1 -0.000941262 0.000183126 -0.000175709 12 6 -0.003189610 -0.000512426 -0.000268890 13 6 0.001311247 0.001692559 -0.000586801 14 1 -0.000324039 -0.000269003 -0.000049406 15 1 -0.000057687 -0.000057204 -0.000254240 16 1 0.000103471 0.000236863 -0.000235805 ------------------------------------------------------------------- Cartesian Forces: Max 0.011903653 RMS 0.002594732 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 4.71152 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751389 -1.212070 0.226019 2 1 0 1.231819 -2.108273 -0.151715 3 1 0 0.789024 -1.244742 1.308836 4 6 0 1.443124 0.023563 -0.289314 5 6 0 1.389727 1.188595 0.321058 6 1 0 1.910871 -0.054927 -1.255144 7 1 0 1.811526 2.077066 -0.110512 8 1 0 0.921723 1.306469 1.276775 9 6 0 -1.388622 1.189886 -0.321035 10 1 0 -1.809628 2.078798 0.110422 11 1 0 -0.919945 1.307284 -1.276811 12 6 0 -1.443114 0.024929 0.289291 13 6 0 -0.752542 -1.211370 -0.226011 14 1 0 -1.910945 -0.053058 1.255117 15 1 0 -1.233789 -2.107110 0.151751 16 1 0 -0.790205 -1.244028 -1.308822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084747 0.000000 3 H 1.083964 1.753557 0.000000 4 C 1.506935 2.146697 2.142552 0.000000 5 C 2.485900 3.334335 2.694008 1.316323 0.000000 6 H 2.208444 2.427941 3.041085 1.076000 2.074211 7 H 3.472112 4.225496 3.754260 2.093936 1.074033 8 H 2.734254 3.714459 2.554861 2.090537 1.070662 9 C 3.263174 4.215831 3.650484 3.062695 2.851580 10 H 4.171568 5.181764 4.385785 3.868356 3.327567 11 H 3.376241 4.190699 4.014846 2.864818 2.811024 12 C 2.519923 3.449682 2.762965 2.943663 3.062697 13 C 1.570395 2.178909 2.175614 2.519924 3.263194 14 H 3.080645 4.009994 2.951751 3.693362 3.648096 15 H 2.178886 2.484213 2.484813 3.449662 4.215824 16 H 2.175608 2.484834 3.057139 2.762959 3.650516 6 7 8 9 10 6 H 0.000000 7 H 2.421868 0.000000 8 H 3.040136 1.819377 0.000000 9 C 3.648119 3.327514 2.811455 0.000000 10 H 4.501074 3.627888 3.068738 1.074042 0.000000 11 H 3.141593 3.068183 3.148419 1.070957 1.819666 12 C 3.693355 3.868305 2.865297 1.316279 2.093968 13 C 3.080625 4.171522 3.376544 2.485892 3.472150 14 H 4.572493 4.501018 3.142100 2.074123 2.421859 15 H 4.009950 5.181704 4.190995 3.334319 4.225532 16 H 2.951721 4.385729 4.015103 2.694024 3.754284 11 12 13 14 15 11 H 0.000000 12 C 2.090649 0.000000 13 C 2.734196 1.506938 0.000000 14 H 3.040275 1.075997 2.208467 0.000000 15 H 3.714482 2.146701 1.084736 2.427980 0.000000 16 H 2.554810 2.142547 1.083958 3.041094 1.753554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6363886 3.4719821 2.2621976 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7693928825 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.680103084 A.U. after 10 cycles Convg = 0.6897D-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 0.000397687 0.001423789 0.001083393 2 1 -0.000391159 0.000304373 0.000363629 3 1 -0.000321331 0.000255143 -0.000074069 4 6 0.002703091 -0.001221025 0.000099852 5 6 0.010710926 -0.000385440 0.000153215 6 1 0.000205128 -0.000202444 0.000049441 7 1 0.001454659 -0.000327344 0.000139830 8 1 0.000474867 0.000144178 0.000724962 9 6 -0.010572084 -0.000307321 -0.000376529 10 1 -0.001449398 -0.000334821 -0.000145759 11 1 -0.000602091 0.000133627 -0.000537696 12 6 -0.002715993 -0.001256678 -0.000061020 13 6 -0.000381982 0.001435229 -0.001077773 14 1 -0.000217010 -0.000215818 -0.000051025 15 1 0.000385040 0.000300008 -0.000361711 16 1 0.000319649 0.000254543 0.000071260 ------------------------------------------------------------------- Cartesian Forces: Max 0.010710926 RMS 0.002321043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752502 -1.211860 0.226134 2 1 0 1.230021 -2.108135 -0.152297 3 1 0 0.788123 -1.244921 1.308454 4 6 0 1.443044 0.023256 -0.289287 5 6 0 1.389758 1.188703 0.321174 6 1 0 1.910260 -0.054548 -1.255301 7 1 0 1.812426 2.077036 -0.109876 8 1 0 0.920296 1.305937 1.277785 9 6 0 -1.388609 1.190014 -0.321200 10 1 0 -1.810436 2.078743 0.109848 11 1 0 -0.919271 1.306767 -1.277724 12 6 0 -1.443025 0.024614 0.289297 13 6 0 -0.753650 -1.211153 -0.226124 14 1 0 -1.910332 -0.052761 1.255305 15 1 0 -1.232024 -2.106975 0.152314 16 1 0 -0.789307 -1.244189 -1.308445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083763 0.000000 3 H 1.083410 1.753341 0.000000 4 C 1.505995 2.146386 2.142421 0.000000 5 C 2.485525 3.334492 2.694293 1.316727 0.000000 6 H 2.207810 2.428284 3.041220 1.075885 2.074095 7 H 3.471769 4.225713 3.754498 2.094431 1.074052 8 H 2.733757 3.714425 2.554464 2.091471 1.072028 9 C 3.263883 4.214682 3.650047 3.062777 2.851661 10 H 4.172559 5.181027 4.385876 3.869040 3.328374 11 H 3.376374 4.188985 4.014302 2.864427 2.811055 12 C 2.520556 3.448014 2.761960 2.943494 3.062806 13 C 1.572588 2.178298 2.175577 2.520560 3.263900 14 H 3.081135 4.008457 2.950548 3.692787 3.647524 15 H 2.178307 2.480817 2.482094 3.448026 4.214707 16 H 2.175581 2.482089 3.055559 2.761973 3.650061 6 7 8 9 10 6 H 0.000000 7 H 2.421822 0.000000 8 H 3.040966 1.821015 0.000000 9 C 3.647467 3.328377 2.810913 0.000000 10 H 4.500904 3.629519 3.068909 1.074048 0.000000 11 H 3.140051 3.069096 3.148751 1.071843 1.820845 12 C 3.692773 3.869074 2.864295 1.316747 2.094430 13 C 3.081129 4.172583 3.376326 2.485521 3.471755 14 H 4.571660 4.500965 3.139908 2.074139 2.421851 15 H 4.008464 5.181058 4.188930 3.334497 4.225707 16 H 2.950548 4.385900 4.014283 2.694283 3.754482 11 12 13 14 15 11 H 0.000000 12 C 2.091360 0.000000 13 C 2.733717 1.505993 0.000000 14 H 3.040848 1.075888 2.207808 0.000000 15 H 3.714358 2.146383 1.083769 2.428269 0.000000 16 H 2.554449 2.142425 1.083412 3.041219 1.753344 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6365217 3.4713146 2.2620758 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7608192287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.680106104 A.U. after 8 cycles Convg = 0.7767D-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 -0.001116171 0.001685691 0.000801742 2 1 0.000110346 -0.000154452 0.000226453 3 1 -0.000082709 0.000252926 0.000269729 4 6 0.002934106 -0.000505346 0.000301925 5 6 0.010227273 -0.000807737 0.000874493 6 1 0.000295334 -0.000270724 -0.000009489 7 1 0.001338796 -0.000333614 0.000155748 8 1 0.001033890 0.000126227 -0.000163548 9 6 -0.010306624 -0.000836045 -0.000744254 10 1 -0.001340587 -0.000329395 -0.000150903 11 1 -0.000960611 0.000139078 0.000044573 12 6 -0.002932014 -0.000481602 -0.000316171 13 6 0.001112602 0.001679775 -0.000801969 14 1 -0.000289954 -0.000265323 0.000008102 15 1 -0.000107386 -0.000152518 -0.000227733 16 1 0.000083708 0.000253059 -0.000268699 ------------------------------------------------------------------- Cartesian Forces: Max 0.010306624 RMS 0.002270732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000048583 Magnitude of corrector gradient = 0.0157983344 Magnitude of analytic gradient = 0.0157320900 Magnitude of difference = 0.0018811716 Angle between gradients (degrees)= 6.8366 Pt 16 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 5.02547 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748843 -1.208101 0.228608 2 1 0 1.230170 -2.107111 -0.142051 3 1 0 0.783693 -1.235673 1.311905 4 6 0 1.450834 0.021770 -0.288915 5 6 0 1.417605 1.186637 0.323044 6 1 0 1.918950 -0.063543 -1.254102 7 1 0 1.855826 2.067779 -0.107047 8 1 0 0.950051 1.311303 1.278350 9 6 0 -1.416494 1.187959 -0.323006 10 1 0 -1.854044 2.069546 0.106889 11 1 0 -0.947883 1.312176 -1.278212 12 6 0 -1.450852 0.023138 0.288863 13 6 0 -0.749986 -1.207411 -0.228593 14 1 0 -1.919167 -0.061668 1.253995 15 1 0 -1.232128 -2.105951 0.142119 16 1 0 -0.784878 -1.235001 -1.311886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085026 0.000000 3 H 1.084207 1.752921 0.000000 4 C 1.507715 2.145319 2.142163 0.000000 5 C 2.488158 3.331699 2.692076 1.316250 0.000000 6 H 2.208527 2.426364 3.040902 1.076102 2.074051 7 H 3.474114 4.221655 3.751758 2.093620 1.073977 8 H 2.736757 3.712352 2.552623 2.090453 1.070867 9 C 3.276288 4.230255 3.658926 3.095598 2.906802 10 H 4.187219 5.197961 4.397065 3.907974 3.395575 11 H 3.391340 4.210261 4.024748 2.897879 2.859251 12 C 2.521555 3.451308 2.761233 2.958651 3.095633 13 C 1.567011 2.176687 2.173960 2.521534 3.276312 14 H 3.079612 4.006383 2.947388 3.707350 3.682252 15 H 2.176662 2.478642 2.487833 3.451271 4.230242 16 H 2.173970 2.487873 3.056909 2.761223 3.658997 6 7 8 9 10 6 H 0.000000 7 H 2.421209 0.000000 8 H 3.040111 1.819892 0.000000 9 C 3.682170 3.395408 2.860086 0.000000 10 H 4.542889 3.716033 3.132124 1.073990 0.000000 11 H 3.179923 3.131030 3.184049 1.071189 1.820232 12 C 3.707266 3.907867 2.898757 1.316196 2.093672 13 C 3.079500 4.187111 3.391891 2.488161 3.474182 14 H 4.584942 4.542857 3.180890 2.073928 2.421191 15 H 4.006264 5.197842 4.210765 3.331692 4.221704 16 H 2.947259 4.396966 4.025291 2.692128 3.751808 11 12 13 14 15 11 H 0.000000 12 C 2.090532 0.000000 13 C 2.736638 1.507722 0.000000 14 H 3.040217 1.076100 2.208570 0.000000 15 H 3.712375 2.145319 1.085017 2.426393 0.000000 16 H 2.552609 2.142156 1.084206 3.040899 1.752917 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536265 3.4051314 2.2384930 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2430092413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.681609509 A.U. after 10 cycles Convg = 0.6688D-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 0.001190610 0.001327599 0.001431193 2 1 -0.000520684 0.000337427 0.000348851 3 1 -0.000411824 0.000278976 -0.000166998 4 6 0.002376945 -0.001134413 0.000119208 5 6 0.009533460 -0.000487021 -0.000077358 6 1 0.000095542 -0.000177225 0.000049524 7 1 0.001249028 -0.000293042 0.000082708 8 1 0.000317138 0.000139281 0.000708176 9 6 -0.009361248 -0.000395759 -0.000170308 10 1 -0.001239845 -0.000305069 -0.000089732 11 1 -0.000471257 0.000130301 -0.000510737 12 6 -0.002397799 -0.001177084 -0.000065517 13 6 -0.001173828 0.001341989 -0.001425322 14 1 -0.000113401 -0.000198493 -0.000053709 15 1 0.000515095 0.000334236 -0.000347489 16 1 0.000412071 0.000278299 0.000167511 ------------------------------------------------------------------- Cartesian Forces: Max 0.009533460 RMS 0.002089374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001770472 Current lowest Hessian eigenvalue = 0.0014121247 Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750981 -1.207752 0.229135 2 1 0 1.227386 -2.107211 -0.142616 3 1 0 0.782134 -1.235448 1.311583 4 6 0 1.450845 0.021362 -0.288880 5 6 0 1.417616 1.186700 0.323022 6 1 0 1.918134 -0.063294 -1.254335 7 1 0 1.856919 2.067690 -0.106486 8 1 0 0.947839 1.310784 1.279159 9 6 0 -1.416452 1.188047 -0.323053 10 1 0 -1.854972 2.069422 0.106436 11 1 0 -0.946726 1.311696 -1.278977 12 6 0 -1.450845 0.022722 0.288885 13 6 0 -0.752120 -1.207044 -0.229120 14 1 0 -1.918327 -0.061547 1.254286 15 1 0 -1.229379 -2.106053 0.142644 16 1 0 -0.783304 -1.234731 -1.311568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083599 0.000000 3 H 1.083251 1.752974 0.000000 4 C 1.506277 2.145262 2.142015 0.000000 5 C 2.487291 3.332095 2.692191 1.316640 0.000000 6 H 2.207422 2.427066 3.041115 1.075932 2.073899 7 H 3.473364 4.222252 3.751906 2.094188 1.074061 8 H 2.735749 3.712449 2.551824 2.091499 1.072514 9 C 3.277580 4.228613 3.657751 3.095758 2.906778 10 H 4.188785 5.196848 4.396461 3.908868 3.396460 11 H 3.391788 4.207969 4.023418 2.897170 2.858695 12 C 2.523029 3.449019 2.759546 2.958651 3.095817 13 C 1.571404 2.176287 2.174513 2.523015 3.277594 14 H 3.080572 4.003947 2.945134 3.706690 3.681561 15 H 2.176293 2.473271 2.484060 3.449015 4.228634 16 H 2.174518 2.484058 3.054754 2.759544 3.657768 6 7 8 9 10 6 H 0.000000 7 H 2.421239 0.000000 8 H 3.041078 1.821907 0.000000 9 C 3.681387 3.396415 2.858674 0.000000 10 H 4.542742 3.717994 3.131543 1.074050 0.000000 11 H 3.177834 3.131563 3.183305 1.072251 1.821656 12 C 3.706609 3.908902 2.897141 1.316675 2.094180 13 C 3.080500 4.188795 3.391787 2.487292 3.473343 14 H 4.583843 4.542888 3.177863 2.073972 2.421281 15 H 4.003904 5.196867 4.207934 3.332111 4.222235 16 H 2.945048 4.396475 4.023477 2.692191 3.751885 11 12 13 14 15 11 H 0.000000 12 C 2.091358 0.000000 13 C 2.735712 1.506277 0.000000 14 H 3.040925 1.075937 2.207419 0.000000 15 H 3.712399 2.145254 1.083606 2.427015 0.000000 16 H 2.551874 2.142020 1.083251 3.041093 1.752974 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6541510 3.4037146 2.2381726 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2265186456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.681614754 A.U. after 9 cycles Convg = 0.5188D-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 -0.001569927 0.001724278 0.000717587 2 1 0.000265379 -0.000288613 0.000202387 3 1 -0.000024813 0.000240557 0.000411027 4 6 0.002756483 -0.000406317 0.000342805 5 6 0.008922605 -0.000796308 0.000802407 6 1 0.000236143 -0.000248299 -0.000031777 7 1 0.001069426 -0.000328478 0.000110790 8 1 0.001034488 0.000098198 -0.000339382 9 6 -0.009023292 -0.000847007 -0.000609761 10 1 -0.001074503 -0.000319670 -0.000102285 11 1 -0.000937809 0.000113584 0.000168688 12 6 -0.002754682 -0.000371481 -0.000370480 13 6 0.001566333 0.001713921 -0.000715379 14 1 -0.000229722 -0.000239333 0.000028738 15 1 -0.000262296 -0.000285957 -0.000204497 16 1 0.000026186 0.000240926 -0.000410870 ------------------------------------------------------------------- Cartesian Forces: Max 0.009023292 RMS 0.002024423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000138518 Magnitude of corrector gradient = 0.0140998743 Magnitude of analytic gradient = 0.0140256147 Magnitude of difference = 0.0032777521 Angle between gradients (degrees)= 13.3815 Pt 17 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31347 NET REACTION COORDINATE UP TO THIS POINT = 5.33894 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745161 -1.203845 0.231919 2 1 0 1.229167 -2.106224 -0.129662 3 1 0 0.777205 -1.224661 1.315997 4 6 0 1.458763 0.019910 -0.288394 5 6 0 1.445068 1.184376 0.324251 6 1 0 1.925850 -0.072889 -1.253503 7 1 0 1.897536 2.057973 -0.105894 8 1 0 0.980197 1.316605 1.279538 9 6 0 -1.443943 1.185725 -0.324183 10 1 0 -1.895895 2.059761 0.105678 11 1 0 -0.977578 1.317573 -1.279246 12 6 0 -1.458819 0.021281 0.288305 13 6 0 -0.746292 -1.203167 -0.231895 14 1 0 -1.926275 -0.071028 1.253275 15 1 0 -1.231119 -2.105064 0.129759 16 1 0 -0.778380 -1.224032 -1.315966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085952 0.000000 3 H 1.084751 1.752528 0.000000 4 C 1.509149 2.144378 2.141856 0.000000 5 C 2.490381 3.328769 2.689435 1.315866 0.000000 6 H 2.208975 2.425457 3.041101 1.076205 2.073927 7 H 3.475852 4.217561 3.748680 2.092733 1.073743 8 H 2.739602 3.709932 2.549622 2.090181 1.070590 9 C 3.288081 4.245032 3.665195 3.128276 2.960888 10 H 4.200266 5.213140 4.404289 3.945885 3.460651 11 H 3.407198 4.232453 4.034538 2.932827 2.908291 12 C 2.522230 3.453440 2.758319 2.974032 3.128361 13 C 1.561908 2.174489 2.171974 2.522178 3.288119 14 H 3.076202 4.001420 2.940002 3.720685 3.715519 15 H 2.174469 2.473926 2.493117 3.453380 4.245023 16 H 2.171988 2.493156 3.057298 2.758279 3.665306 6 7 8 9 10 6 H 0.000000 7 H 2.420409 0.000000 8 H 3.039943 1.819494 0.000000 9 C 3.715273 3.460340 2.909554 0.000000 10 H 4.582718 3.799326 3.194077 1.073769 0.000000 11 H 3.219308 3.192370 3.221840 1.070992 1.819934 12 C 3.720488 3.945710 2.934145 1.315786 2.092794 13 C 3.075965 4.200088 3.407998 2.490390 3.475952 14 H 4.595956 4.582741 3.220838 2.073752 2.420364 15 H 4.001200 5.212954 4.233170 3.328761 4.217615 16 H 2.939710 4.404130 4.035353 2.689524 3.748761 11 12 13 14 15 11 H 0.000000 12 C 2.090258 0.000000 13 C 2.739447 1.509164 0.000000 14 H 3.040049 1.076199 2.209034 0.000000 15 H 3.709990 2.144371 1.085941 2.425455 0.000000 16 H 2.549664 2.141842 1.084747 3.041067 1.752516 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6727410 3.3413352 2.2159077 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7570563481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.682908015 A.U. after 10 cycles Convg = 0.6700D-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 0.003253875 0.001094854 0.001997454 2 1 -0.000943168 0.000682119 0.000422750 3 1 -0.000626911 0.000271199 -0.000443001 4 6 0.001697946 -0.001640972 0.000023793 5 6 0.008693164 -0.000267126 -0.000390621 6 1 -0.000009000 -0.000115060 0.000057245 7 1 0.001199594 -0.000139691 -0.000003154 8 1 -0.000046288 0.000106366 0.000992753 9 6 -0.008474449 -0.000133958 0.000075600 10 1 -0.001182686 -0.000160085 -0.000008642 11 1 -0.000150837 0.000093144 -0.000747707 12 6 -0.001727710 -0.001711879 0.000051297 13 6 -0.003235170 0.001117307 -0.001988377 14 1 -0.000014731 -0.000144266 -0.000060809 15 1 0.000938047 0.000678079 -0.000420861 16 1 0.000628326 0.000269969 0.000442278 ------------------------------------------------------------------- Cartesian Forces: Max 0.008693164 RMS 0.002038507 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 0.749596 -1.203340 0.232873 2 1 0 1.224395 -2.106346 -0.130989 3 1 0 0.774627 -1.224598 1.315313 4 6 0 1.458532 0.019160 -0.288388 5 6 0 1.445029 1.184643 0.324360 6 1 0 1.924864 -0.072468 -1.253718 7 1 0 1.900400 2.057988 -0.104577 8 1 0 0.976480 1.315741 1.280820 9 6 0 -1.443840 1.186028 -0.324385 10 1 0 -1.898537 2.059744 0.104473 11 1 0 -0.975133 1.316737 -1.280487 12 6 0 -1.458566 0.020517 0.288377 13 6 0 -0.750721 -1.202635 -0.232850 14 1 0 -1.925263 -0.070772 1.253569 15 1 0 -1.226373 -2.105191 0.131035 16 1 0 -0.775778 -1.223912 -1.315289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083167 0.000000 3 H 1.082938 1.752587 0.000000 4 C 1.506256 2.144148 2.141616 0.000000 5 C 2.488867 3.329659 2.689957 1.316812 0.000000 6 H 2.206825 2.426487 3.041442 1.075975 2.073861 7 H 3.474835 4.218929 3.749510 2.094243 1.074282 8 H 2.737780 3.710169 2.548580 2.091869 1.073099 9 C 3.291015 4.242241 3.663513 3.128360 2.960817 10 H 4.204380 5.211953 4.404412 3.948194 3.463176 11 H 3.408187 4.228093 4.032149 2.930988 2.906917 12 C 2.525250 3.449303 2.755369 2.973570 3.128474 13 C 1.570939 2.174432 2.173471 2.525206 3.291033 14 H 3.078864 3.997613 2.936756 3.719649 3.714615 15 H 2.174433 2.464736 2.486354 3.449274 4.242260 16 H 2.173475 2.486353 3.053494 2.755339 3.663546 6 7 8 9 10 6 H 0.000000 7 H 2.420736 0.000000 8 H 3.041454 1.823152 0.000000 9 C 3.714248 3.463029 2.907139 0.000000 10 H 4.583602 3.804685 3.194222 1.074266 0.000000 11 H 3.215679 3.193886 3.220107 1.072801 1.822869 12 C 3.719449 3.948209 2.931211 1.316857 2.094240 13 C 3.078670 4.204350 3.408319 2.488876 3.474821 14 H 4.594559 4.583872 3.216096 2.073947 2.420792 15 H 3.997474 5.211936 4.228161 3.329688 4.218909 16 H 2.936509 4.404386 4.032373 2.689983 3.749495 11 12 13 14 15 11 H 0.000000 12 C 2.091705 0.000000 13 C 2.737726 1.506260 0.000000 14 H 3.041278 1.075981 2.206830 0.000000 15 H 3.710136 2.144132 1.083173 2.426394 0.000000 16 H 2.548696 2.141623 1.082939 3.041394 1.752582 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6728813 3.3385855 2.2150261 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7109247599 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.682928463 A.U. after 10 cycles Convg = 0.1448D-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 -0.002389917 0.001852363 0.000563785 2 1 0.000542249 -0.000547621 0.000129679 3 1 0.000105261 0.000217334 0.000648460 4 6 0.002642200 -0.000010198 0.000526460 5 6 0.007885291 -0.000928486 0.000663924 6 1 0.000180533 -0.000230214 -0.000054068 7 1 0.000708382 -0.000427118 0.000138499 8 1 0.001074686 0.000070958 -0.000602170 9 6 -0.007986798 -0.000995968 -0.000441688 10 1 -0.000714465 -0.000415964 -0.000127326 11 1 -0.000973438 0.000089802 0.000406656 12 6 -0.002644896 0.000033414 -0.000562038 13 6 0.002387668 0.001839218 -0.000559355 14 1 -0.000173577 -0.000220540 0.000049613 15 1 -0.000539656 -0.000545035 -0.000132173 16 1 -0.000103522 0.000218055 -0.000648258 ------------------------------------------------------------------- Cartesian Forces: Max 0.007986798 RMS 0.001872361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000521652 Magnitude of corrector gradient = 0.0131265247 Magnitude of analytic gradient = 0.0129720966 Magnitude of difference = 0.0061654187 Angle between gradients (degrees)= 27.3207 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 0.748312 -1.203324 0.232800 2 1 0 1.227248 -2.106689 -0.129703 3 1 0 0.776108 -1.224119 1.316383 4 6 0 1.458774 0.019478 -0.288197 5 6 0 1.444724 1.184351 0.324204 6 1 0 1.924844 -0.072660 -1.253745 7 1 0 1.899102 2.057509 -0.105004 8 1 0 0.979009 1.315653 1.280187 9 6 0 -1.443573 1.185716 -0.324203 10 1 0 -1.897265 2.059270 0.104915 11 1 0 -0.977271 1.316689 -1.280031 12 6 0 -1.458805 0.020848 0.288170 13 6 0 -0.749439 -1.202622 -0.232774 14 1 0 -1.925186 -0.070902 1.253596 15 1 0 -1.229213 -2.105532 0.129749 16 1 0 -0.777261 -1.223422 -1.316356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084830 0.000000 3 H 1.084139 1.753175 0.000000 4 C 1.507130 2.144601 2.141785 0.000000 5 C 2.488842 3.329305 2.689273 1.316116 0.000000 6 H 2.207361 2.426393 3.041547 1.076101 2.073768 7 H 3.474400 4.218121 3.748404 2.093088 1.073817 8 H 2.737788 3.709695 2.548121 2.090472 1.071464 9 C 3.289700 4.243943 3.664125 3.128102 2.960184 10 H 4.202375 5.212758 4.404000 3.946934 3.461569 11 H 3.408337 4.231155 4.033783 2.932713 2.908116 12 C 2.524486 3.451943 2.757172 2.973965 3.128181 13 C 1.568445 2.176064 2.174315 2.524441 3.289713 14 H 3.077661 3.999473 2.937829 3.719742 3.714259 15 H 2.176052 2.470125 2.491245 3.451901 4.243947 16 H 2.174319 2.491257 3.056840 2.757130 3.664154 6 7 8 9 10 6 H 0.000000 7 H 2.420307 0.000000 8 H 3.040202 1.820899 0.000000 9 C 3.713999 3.461437 2.908583 0.000000 10 H 4.582532 3.802166 3.194868 1.073813 0.000000 11 H 3.217647 3.194217 3.222072 1.071540 1.820959 12 C 3.719586 3.946911 2.933181 1.316112 2.093082 13 C 3.077496 4.202326 3.408561 2.488843 3.474403 14 H 4.594507 4.582696 3.218321 2.073762 2.420306 15 H 3.999337 5.212712 4.231343 3.329315 4.218115 16 H 2.937608 4.403952 4.034033 2.689291 3.748398 11 12 13 14 15 11 H 0.000000 12 C 2.090534 0.000000 13 C 2.737806 1.507137 0.000000 14 H 3.040266 1.076093 2.207367 0.000000 15 H 3.709792 2.144599 1.084829 2.426342 0.000000 16 H 2.548233 2.141779 1.084139 3.041495 1.753168 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6739718 3.3393614 2.2155394 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7319933478 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.682935166 A.U. after 9 cycles Convg = 0.5175D-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 -0.000401565 0.001101889 0.001242787 2 1 -0.000275403 0.000273654 0.000335527 3 1 -0.000271742 0.000240067 -0.000127520 4 6 0.002206146 -0.000974257 0.000023908 5 6 0.008518485 -0.000487412 0.000153902 6 1 0.000114671 -0.000166415 0.000020055 7 1 0.000935939 -0.000136336 -0.000019822 8 1 0.000355672 0.000144979 0.000433766 9 6 -0.008470896 -0.000461416 -0.000196358 10 1 -0.000936915 -0.000132980 0.000019830 11 1 -0.000398044 0.000134136 -0.000388014 12 6 -0.002209368 -0.000981929 -0.000032196 13 6 0.000406467 0.001100371 -0.001240908 14 1 -0.000120555 -0.000166799 -0.000017621 15 1 0.000273759 0.000273076 -0.000335321 16 1 0.000273350 0.000239371 0.000127986 ------------------------------------------------------------------- Cartesian Forces: Max 0.008518485 RMS 0.001857930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000103230 Magnitude of corrector gradient = 0.0130227599 Magnitude of analytic gradient = 0.0128721163 Magnitude of difference = 0.0027227772 Angle between gradients (degrees)= 12.0530 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0009152822 Current lowest Hessian eigenvalue = 0.0002826793 Pt 18 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746606 -1.203568 0.232290 2 1 0 1.226644 -2.106126 -0.130192 3 1 0 0.775567 -1.224538 1.315654 4 6 0 1.458592 0.019581 -0.288494 5 6 0 1.445253 1.184376 0.324083 6 1 0 1.924107 -0.072369 -1.254227 7 1 0 1.895863 2.058329 -0.106450 8 1 0 0.977362 1.316064 1.279933 9 6 0 -1.444087 1.185747 -0.324058 10 1 0 -1.894055 2.060093 0.106364 11 1 0 -0.975753 1.317045 -1.279718 12 6 0 -1.458634 0.020945 0.288453 13 6 0 -0.747739 -1.202874 -0.232273 14 1 0 -1.924479 -0.070620 1.254063 15 1 0 -1.228632 -2.104970 0.130233 16 1 0 -0.776720 -1.223860 -1.315636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084639 0.000000 3 H 1.083954 1.752467 0.000000 4 C 1.508057 2.144177 2.141880 0.000000 5 C 2.489741 3.328898 2.689714 1.316122 0.000000 6 H 2.208133 2.426124 3.041534 1.076010 2.073589 7 H 3.474983 4.217950 3.748954 2.093045 1.073407 8 H 2.738494 3.709714 2.548853 2.091032 1.072339 9 C 3.288994 4.243444 3.664013 3.128379 2.961144 10 H 4.200051 5.210769 4.402052 3.944597 3.459084 11 H 3.406783 4.229665 4.032706 2.931207 2.907069 12 C 2.523027 3.451147 2.756451 2.973731 3.128482 13 C 1.564891 2.173586 2.171868 2.522985 3.289028 14 H 3.076083 3.998628 2.936932 3.719246 3.714158 15 H 2.173593 2.469049 2.489417 3.451119 4.243470 16 H 2.171867 2.489405 3.055042 2.756408 3.664074 6 7 8 9 10 6 H 0.000000 7 H 2.420343 0.000000 8 H 3.040730 1.821170 0.000000 9 C 3.713866 3.458904 2.907436 0.000000 10 H 4.580062 3.795890 3.189966 1.073413 0.000000 11 H 3.215635 3.189395 3.219701 1.072316 1.821160 12 C 3.719073 3.944558 2.931627 1.316110 2.093054 13 C 3.075905 4.199989 3.407020 2.489746 3.475006 14 H 4.593815 4.580223 3.216247 2.073572 2.420347 15 H 3.998495 5.210715 4.229857 3.328906 4.217950 16 H 2.936694 4.401999 4.032988 2.689760 3.748982 11 12 13 14 15 11 H 0.000000 12 C 2.090983 0.000000 13 C 2.738452 1.508065 0.000000 14 H 3.040681 1.076010 2.208147 0.000000 15 H 3.709729 2.144166 1.084641 2.426062 0.000000 16 H 2.548941 2.141879 1.083953 3.041490 1.752460 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6731399 3.3412204 2.2161148 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7624111636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.682925340 A.U. after 8 cycles Convg = 0.6622D-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 0.001181696 0.001508873 0.001489609 2 1 -0.000254303 0.000075332 0.000293967 3 1 -0.000272040 0.000253922 0.000046372 4 6 0.002021312 -0.001074530 0.000201235 5 6 0.007589041 -0.000613981 0.000645837 6 1 0.000143057 -0.000214795 -0.000043641 7 1 0.001318625 0.000025283 -0.000039814 8 1 0.000782513 0.000034189 -0.000068463 9 6 -0.007588749 -0.000591903 -0.000639977 10 1 -0.001313236 0.000022197 0.000040759 11 1 -0.000784076 0.000039322 0.000049456 12 6 -0.002027596 -0.001086760 -0.000189692 13 6 -0.001181222 0.001510400 -0.001486268 14 1 -0.000144295 -0.000216825 0.000042408 15 1 0.000256089 0.000075613 -0.000294432 16 1 0.000273185 0.000253663 -0.000047354 ------------------------------------------------------------------- Cartesian Forces: Max 0.007589041 RMS 0.001735432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000068447 Magnitude of corrector gradient = 0.0122025784 Magnitude of analytic gradient = 0.0120234228 Magnitude of difference = 0.0022310882 Angle between gradients (degrees)= 10.5343 Pt 18 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 0.749733 -1.203210 0.232882 2 1 0 1.225054 -2.106388 -0.131281 3 1 0 0.775385 -1.225108 1.315684 4 6 0 1.458664 0.019182 -0.288274 5 6 0 1.444895 1.184545 0.324494 6 1 0 1.924140 -0.072005 -1.254101 7 1 0 1.898694 2.058620 -0.104494 8 1 0 0.976702 1.314785 1.280584 9 6 0 -1.443737 1.185919 -0.324502 10 1 0 -1.896811 2.060387 0.104426 11 1 0 -0.975244 1.315774 -1.280451 12 6 0 -1.458684 0.020545 0.288259 13 6 0 -0.750863 -1.202508 -0.232861 14 1 0 -1.924422 -0.070256 1.253989 15 1 0 -1.227019 -2.105236 0.131319 16 1 0 -0.776541 -1.224409 -1.315664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083640 0.000000 3 H 1.083327 1.752873 0.000000 4 C 1.506131 2.144124 2.141917 0.000000 5 C 2.488578 3.329610 2.690191 1.316718 0.000000 6 H 2.206802 2.426553 3.041887 1.076013 2.073778 7 H 3.474691 4.219219 3.749880 2.094448 1.074231 8 H 2.736694 3.709375 2.548101 2.090978 1.072509 9 C 3.290885 4.242531 3.664392 3.128341 2.960641 10 H 4.203779 5.211872 4.404799 3.947144 3.461579 11 H 3.407493 4.227659 4.032456 2.930781 2.906913 12 C 2.525420 3.449972 2.756504 2.973771 3.128415 13 C 1.571211 2.175216 2.174381 2.525392 3.290900 14 H 3.078530 3.998000 2.937082 3.719119 3.713595 15 H 2.175204 2.466095 2.487361 3.449943 4.242535 16 H 2.174387 2.487375 3.054909 2.756482 3.664418 6 7 8 9 10 6 H 0.000000 7 H 2.421118 0.000000 8 H 3.040634 1.822581 0.000000 9 C 3.713371 3.461482 2.907135 0.000000 10 H 4.581742 3.801252 3.193171 1.074220 0.000000 11 H 3.214506 3.192838 3.220092 1.072467 1.822531 12 C 3.718997 3.947151 2.931019 1.316737 2.094446 13 C 3.078410 4.203759 3.407603 2.488585 3.474686 14 H 4.593686 4.581901 3.214898 2.073806 2.421135 15 H 3.997902 5.211852 4.227735 3.329631 4.219213 16 H 2.936920 4.404782 4.032601 2.690211 3.749873 11 12 13 14 15 11 H 0.000000 12 C 2.090977 0.000000 13 C 2.736702 1.506133 0.000000 14 H 3.040626 1.076007 2.206798 0.000000 15 H 3.709421 2.144119 1.083638 2.426500 0.000000 16 H 2.548187 2.141915 1.083329 3.041845 1.752869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6731935 3.3386622 2.2151906 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7129612535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.682921508 A.U. after 9 cycles Convg = 0.5975D-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 -0.002233321 0.001454610 0.000661553 2 1 0.000333529 -0.000304561 0.000211756 3 1 0.000018488 0.000268658 0.000376562 4 6 0.002602266 0.000018691 0.000337440 5 6 0.007945221 -0.000902278 0.000403460 6 1 0.000187475 -0.000258038 -0.000020255 7 1 0.000790605 -0.000443507 0.000112723 8 1 0.000896711 0.000163077 -0.000182727 9 6 -0.007953847 -0.000921035 -0.000361712 10 1 -0.000794069 -0.000435754 -0.000108246 11 1 -0.000886937 0.000163135 0.000154644 12 6 -0.002601567 0.000039318 -0.000359207 13 6 0.002237044 0.001449334 -0.000663257 14 1 -0.000188976 -0.000254496 0.000023684 15 1 -0.000335650 -0.000305494 -0.000211750 16 1 -0.000016971 0.000268341 -0.000374667 ------------------------------------------------------------------- Cartesian Forces: Max 0.007953847 RMS 0.001835499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000192209 Magnitude of corrector gradient = 0.0118837515 Magnitude of analytic gradient = 0.0127167125 Magnitude of difference = 0.0039130464 Angle between gradients (degrees)= 17.8925 Pt 18 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 0.747230 -1.203367 0.232357 2 1 0 1.227584 -2.106432 -0.129909 3 1 0 0.776187 -1.224399 1.316083 4 6 0 1.458830 0.019572 -0.288269 5 6 0 1.444589 1.184258 0.324150 6 1 0 1.924645 -0.072375 -1.254014 7 1 0 1.897647 2.057844 -0.105585 8 1 0 0.979321 1.315623 1.280190 9 6 0 -1.443427 1.185624 -0.324131 10 1 0 -1.895816 2.059620 0.105495 11 1 0 -0.977687 1.316591 -1.280042 12 6 0 -1.458861 0.020942 0.288231 13 6 0 -0.748362 -1.202671 -0.232337 14 1 0 -1.924976 -0.070597 1.253871 15 1 0 -1.229567 -2.105273 0.129955 16 1 0 -0.777337 -1.223718 -1.316059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085128 0.000000 3 H 1.084316 1.752893 0.000000 4 C 1.507649 2.144398 2.141824 0.000000 5 C 2.489074 3.328948 2.689297 1.315961 0.000000 6 H 2.207883 2.426292 3.041630 1.076151 2.073688 7 H 3.474646 4.217911 3.748591 2.092962 1.073819 8 H 2.738089 3.709511 2.548384 2.090393 1.071328 9 C 3.288760 4.243779 3.664041 3.127949 2.959884 10 H 4.201056 5.212200 4.403396 3.945947 3.460112 11 H 3.407768 4.231207 4.033927 2.933000 2.908327 12 C 2.523667 3.452180 2.757316 2.974101 3.128037 13 C 1.566122 2.175233 2.173091 2.523629 3.288790 14 H 3.076905 3.999763 2.937926 3.719740 3.713894 15 H 2.175235 2.470855 2.491161 3.452152 4.243799 16 H 2.173089 2.491154 3.056405 2.757276 3.664095 6 7 8 9 10 6 H 0.000000 7 H 2.420217 0.000000 8 H 3.040126 1.820601 0.000000 9 C 3.713645 3.459958 2.908686 0.000000 10 H 4.581439 3.799331 3.193721 1.073826 0.000000 11 H 3.217675 3.193172 3.222525 1.071370 1.820650 12 C 3.719589 3.945910 2.933413 1.315945 2.092971 13 C 3.076745 4.200998 3.407995 2.489076 3.474669 14 H 4.594460 4.581575 3.218266 2.073661 2.420215 15 H 3.999637 5.212148 4.231401 3.328954 4.217916 16 H 2.937712 4.403345 4.034181 2.689336 3.748616 11 12 13 14 15 11 H 0.000000 12 C 2.090386 0.000000 13 C 2.738057 1.507657 0.000000 14 H 3.040125 1.076151 2.207901 0.000000 15 H 3.709540 2.144392 1.085129 2.426249 0.000000 16 H 2.548452 2.141822 1.084314 3.041596 1.752886 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6741495 3.3406559 2.2160859 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7556398632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.682921377 A.U. after 9 cycles Convg = 0.5458D-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 0.000820019 0.001045707 0.001595061 2 1 -0.000465939 0.000364325 0.000355047 3 1 -0.000332239 0.000264684 -0.000206966 4 6 0.001971078 -0.001179914 -0.000079836 5 6 0.008540421 -0.000293053 0.000120447 6 1 0.000090535 -0.000178972 0.000052440 7 1 0.001031457 -0.000156854 0.000008162 8 1 0.000277056 0.000128800 0.000517552 9 6 -0.008515378 -0.000259556 -0.000159672 10 1 -0.001026298 -0.000160603 -0.000008902 11 1 -0.000301864 0.000128660 -0.000493237 12 6 -0.001977761 -0.001196439 0.000094655 13 6 -0.000818867 0.001046918 -0.001590918 14 1 -0.000092264 -0.000182639 -0.000054010 15 1 0.000466983 0.000364489 -0.000355330 16 1 0.000333062 0.000264448 0.000205507 ------------------------------------------------------------------- Cartesian Forces: Max 0.008540421 RMS 0.001877799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000181384 Magnitude of corrector gradient = 0.0128585581 Magnitude of analytic gradient = 0.0130097752 Magnitude of difference = 0.0039776761 Angle between gradients (degrees)= 17.6779 Pt 18 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 0.748048 -1.203388 0.232603 2 1 0 1.225241 -2.106304 -0.130719 3 1 0 0.775072 -1.224714 1.315592 4 6 0 1.458451 0.019303 -0.288366 5 6 0 1.444927 1.184506 0.324244 6 1 0 1.924016 -0.072199 -1.254133 7 1 0 1.897259 2.058345 -0.105696 8 1 0 0.976529 1.315747 1.280438 9 6 0 -1.443765 1.185879 -0.324243 10 1 0 -1.895367 2.060113 0.105646 11 1 0 -0.975151 1.316720 -1.280315 12 6 0 -1.458476 0.020666 0.288347 13 6 0 -0.749181 -1.202689 -0.232585 14 1 0 -1.924304 -0.070448 1.254022 15 1 0 -1.227223 -2.105152 0.130751 16 1 0 -0.776220 -1.224017 -1.315574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083962 0.000000 3 H 1.083536 1.752618 0.000000 4 C 1.507002 2.144166 2.141791 0.000000 5 C 2.489192 3.329367 2.689948 1.316500 0.000000 6 H 2.207459 2.426506 3.041685 1.076024 2.073670 7 H 3.474771 4.218594 3.749378 2.093708 1.073800 8 H 2.737919 3.709940 2.548678 2.091450 1.072814 9 C 3.289791 4.242584 3.663776 3.128107 2.960588 10 H 4.201690 5.210863 4.402874 3.945662 3.460063 11 H 3.407240 4.228521 4.032480 2.930815 2.906693 12 C 2.523919 3.449922 2.755892 2.973393 3.128188 13 C 1.567832 2.173762 2.172713 2.523889 3.289813 14 H 3.077062 3.997731 2.936452 3.718877 3.713639 15 H 2.173763 2.466363 2.487610 3.449901 4.242602 16 H 2.172711 2.487601 3.054429 2.755858 3.663807 6 7 8 9 10 6 H 0.000000 7 H 2.420504 0.000000 8 H 3.041082 1.822242 0.000000 9 C 3.713410 3.459972 2.906835 0.000000 10 H 4.580768 3.798510 3.190925 1.073793 0.000000 11 H 3.214802 3.190686 3.219707 1.072750 1.822174 12 C 3.718753 3.945677 2.930994 1.316513 2.093704 13 C 3.076939 4.201677 3.407320 2.489198 3.474769 14 H 4.593518 4.580932 3.215130 2.073691 2.420515 15 H 3.997638 5.210854 4.228575 3.329384 4.218587 16 H 2.936279 4.402862 4.032593 2.689973 3.749382 11 12 13 14 15 11 H 0.000000 12 C 2.091425 0.000000 13 C 2.737923 1.507006 0.000000 14 H 3.041050 1.076022 2.207460 0.000000 15 H 3.709967 2.144159 1.083963 2.426454 0.000000 16 H 2.548757 2.141792 1.083536 3.041650 1.752614 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730308 3.3407000 2.2159603 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7464006462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.682922851 A.U. after 9 cycles Convg = 0.3904D-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 -0.000569728 0.001566882 0.001069151 2 1 0.000153162 -0.000194095 0.000234587 3 1 -0.000087014 0.000247474 0.000283326 4 6 0.002371256 -0.000417692 0.000319205 5 6 0.007637935 -0.000828744 0.000711314 6 1 0.000164900 -0.000246536 -0.000023498 7 1 0.001049419 -0.000187433 0.000047705 8 1 0.000985373 0.000055823 -0.000384441 9 6 -0.007661631 -0.000840780 -0.000663156 10 1 -0.001051199 -0.000181800 -0.000043575 11 1 -0.000963331 0.000059242 0.000343142 12 6 -0.002370400 -0.000405354 -0.000331574 13 6 0.000569320 0.001562972 -0.001069053 14 1 -0.000163134 -0.000243208 0.000024904 15 1 -0.000152674 -0.000194105 -0.000235017 16 1 0.000087748 0.000247352 -0.000283020 ------------------------------------------------------------------- Cartesian Forces: Max 0.007661631 RMS 0.001733002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000061287 Magnitude of corrector gradient = 0.0124671489 Magnitude of analytic gradient = 0.0120065900 Magnitude of difference = 0.0020559027 Angle between gradients (degrees)= 9.3937 Pt 18 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 0.748884 -1.203314 0.232706 2 1 0 1.226662 -2.106430 -0.130655 3 1 0 0.776090 -1.224902 1.315962 4 6 0 1.458709 0.019406 -0.288243 5 6 0 1.444673 1.184416 0.324392 6 1 0 1.924275 -0.072062 -1.254068 7 1 0 1.897700 2.058387 -0.104922 8 1 0 0.977831 1.314944 1.280422 9 6 0 -1.443517 1.185784 -0.324380 10 1 0 -1.895845 2.060167 0.104843 11 1 0 -0.976243 1.315905 -1.280313 12 6 0 -1.458733 0.020774 0.288212 13 6 0 -0.750016 -1.202617 -0.232686 14 1 0 -1.924560 -0.070278 1.253948 15 1 0 -1.228634 -2.105275 0.130700 16 1 0 -0.777248 -1.224215 -1.315942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084400 0.000000 3 H 1.083812 1.752943 0.000000 4 C 1.506747 2.144262 2.141901 0.000000 5 C 2.488731 3.329304 2.689800 1.316345 0.000000 6 H 2.207210 2.426391 3.041779 1.076075 2.073714 7 H 3.474546 4.218608 3.749254 2.093744 1.073951 8 H 2.737106 3.709293 2.548093 2.090543 1.071901 9 C 3.290100 4.243355 3.664530 3.128044 2.960160 10 H 4.202529 5.212106 4.404285 3.946170 3.460376 11 H 3.407603 4.229289 4.033239 2.931571 2.907439 12 C 2.524885 3.451347 2.757247 2.973847 3.128120 13 C 1.569487 2.175901 2.174352 2.524855 3.290124 14 H 3.077987 3.999155 2.937773 3.719261 3.713497 15 H 2.175894 2.469167 2.489743 3.451318 4.243365 16 H 2.174357 2.489752 3.056105 2.757220 3.664578 6 7 8 9 10 6 H 0.000000 7 H 2.420756 0.000000 8 H 3.040260 1.821550 0.000000 9 C 3.713289 3.460250 2.907748 0.000000 10 H 4.581087 3.799341 3.193017 1.073954 0.000000 11 H 3.215610 3.192550 3.221144 1.071953 1.821606 12 C 3.719138 3.946145 2.931927 1.316339 2.093756 13 C 3.077857 4.202484 3.407794 2.488737 3.474566 14 H 4.593874 4.581202 3.216117 2.073695 2.420756 15 H 3.999046 5.212060 4.229450 3.329316 4.218619 16 H 2.937603 4.404248 4.033452 2.689834 3.749274 11 12 13 14 15 11 H 0.000000 12 C 2.090558 0.000000 13 C 2.737089 1.506752 0.000000 14 H 3.040277 1.076072 2.207222 0.000000 15 H 3.709331 2.144258 1.084397 2.426358 0.000000 16 H 2.548152 2.141899 1.083814 3.041748 1.752938 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6734633 3.3395126 2.2155608 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7278098083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.682921267 A.U. after 8 cycles Convg = 0.4605D-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 -0.001038811 0.001194799 0.001023352 2 1 -0.000085427 0.000046738 0.000284321 3 1 -0.000165850 0.000274685 0.000079224 4 6 0.002354024 -0.000544250 0.000115547 5 6 0.008168775 -0.000652603 0.000277994 6 1 0.000138434 -0.000219749 0.000007933 7 1 0.000942703 -0.000267319 0.000037328 8 1 0.000599137 0.000163365 0.000189533 9 6 -0.008141167 -0.000631989 -0.000317209 10 1 -0.000939204 -0.000269025 -0.000037789 11 1 -0.000626453 0.000161865 -0.000157689 12 6 -0.002358006 -0.000548494 -0.000109860 13 6 0.001042304 0.001194687 -0.001023249 14 1 -0.000141355 -0.000222740 -0.000007247 15 1 0.000083826 0.000045714 -0.000284004 16 1 0.000167070 0.000274315 -0.000078184 ------------------------------------------------------------------- Cartesian Forces: Max 0.008168775 RMS 0.001803744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000015009 Magnitude of corrector gradient = 0.0121686799 Magnitude of analytic gradient = 0.0124967082 Magnitude of difference = 0.0007353728 Angle between gradients (degrees)= 3.0583 Pt 18 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 0.747302 -1.203416 0.232343 2 1 0 1.226519 -2.106286 -0.130445 3 1 0 0.775731 -1.224671 1.315756 4 6 0 1.458677 0.019499 -0.288347 5 6 0 1.444674 1.184349 0.324158 6 1 0 1.924212 -0.072181 -1.254170 7 1 0 1.896666 2.058270 -0.105869 8 1 0 0.977914 1.315646 1.280231 9 6 0 -1.443508 1.185719 -0.324150 10 1 0 -1.894780 2.060043 0.105811 11 1 0 -0.976497 1.316605 -1.280107 12 6 0 -1.458704 0.020865 0.288320 13 6 0 -0.748435 -1.202719 -0.232325 14 1 0 -1.924508 -0.070417 1.254052 15 1 0 -1.228508 -2.105131 0.130480 16 1 0 -0.776875 -1.223983 -1.315735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084638 0.000000 3 H 1.083994 1.752698 0.000000 4 C 1.507545 2.144246 2.141850 0.000000 5 C 2.489212 3.329044 2.689633 1.316144 0.000000 6 H 2.207834 2.426338 3.041671 1.076077 2.073630 7 H 3.474769 4.218203 3.749029 2.093257 1.073760 8 H 2.738051 3.709640 2.548598 2.090829 1.071997 9 C 3.288966 4.243096 3.663918 3.127944 2.960050 10 H 4.200806 5.211202 4.402834 3.945233 3.459258 11 H 3.407271 4.229798 4.033224 2.931919 2.907444 12 C 2.523580 3.451167 2.756752 2.973829 3.128031 13 C 1.566252 2.174226 2.172583 2.523549 3.288996 14 H 3.076710 3.998820 2.937243 3.719277 3.713559 15 H 2.174234 2.468854 2.489390 3.451149 4.243122 16 H 2.172575 2.489369 3.055376 2.756713 3.663958 6 7 8 9 10 6 H 0.000000 7 H 2.420367 0.000000 8 H 3.040514 1.821227 0.000000 9 C 3.713325 3.459155 2.907611 0.000000 10 H 4.580462 3.797351 3.191514 1.073758 0.000000 11 H 3.216133 3.191233 3.221033 1.071954 1.821185 12 C 3.719147 3.945239 2.932141 1.316144 2.093256 13 C 3.076577 4.200786 3.407384 2.489215 3.474775 14 H 4.593890 4.580618 3.216505 2.073635 2.420372 15 H 3.998723 5.211188 4.229886 3.329055 4.218199 16 H 2.937058 4.402815 4.033365 2.689666 3.749044 11 12 13 14 15 11 H 0.000000 12 C 2.090797 0.000000 13 C 2.738038 1.507551 0.000000 14 H 3.040480 1.076078 2.207843 0.000000 15 H 3.709655 2.144239 1.084640 2.426291 0.000000 16 H 2.548667 2.141852 1.083992 3.041641 1.752693 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6735809 3.3411978 2.2162254 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7596150076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.682917261 A.U. after 8 cycles Convg = 0.5686D-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 0.000526919 0.001312301 0.001432173 2 1 -0.000215454 0.000113219 0.000306217 3 1 -0.000235634 0.000259999 0.000002993 4 6 0.002072456 -0.000927492 0.000083996 5 6 0.008066050 -0.000480467 0.000419499 6 1 0.000131009 -0.000214874 0.000008293 7 1 0.001101045 -0.000154117 0.000021714 8 1 0.000602253 0.000086436 0.000117206 9 6 -0.008081918 -0.000477060 -0.000393808 10 1 -0.001100357 -0.000151806 -0.000018915 11 1 -0.000588201 0.000090462 -0.000145792 12 6 -0.002073919 -0.000926844 -0.000083988 13 6 -0.000528780 0.001310206 -0.001429147 14 1 -0.000128861 -0.000213769 -0.000008930 15 1 0.000217542 0.000113800 -0.000306912 16 1 0.000235849 0.000260004 -0.000004599 ------------------------------------------------------------------- Cartesian Forces: Max 0.008081918 RMS 0.001788254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000039973 Magnitude of corrector gradient = 0.0123788185 Magnitude of analytic gradient = 0.0123893890 Magnitude of difference = 0.0018458565 Angle between gradients (degrees)= 8.5477 Pt 18 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 0.748731 -1.203330 0.232681 2 1 0 1.225519 -2.106377 -0.130967 3 1 0 0.775509 -1.224974 1.315696 4 6 0 1.458518 0.019292 -0.288302 5 6 0 1.444679 1.184510 0.324378 6 1 0 1.924029 -0.072021 -1.254133 7 1 0 1.897501 2.058520 -0.105135 8 1 0 0.976739 1.315201 1.280535 9 6 0 -1.443525 1.185881 -0.324371 10 1 0 -1.895623 2.060298 0.105074 11 1 0 -0.975238 1.316165 -1.280440 12 6 0 -1.458540 0.020657 0.288277 13 6 0 -0.749865 -1.202632 -0.232663 14 1 0 -1.924296 -0.070244 1.254026 15 1 0 -1.227489 -2.105224 0.131005 16 1 0 -0.776666 -1.224281 -1.315679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084001 0.000000 3 H 1.083562 1.752773 0.000000 4 C 1.506660 2.144180 2.141847 0.000000 5 C 2.488882 3.329460 2.690003 1.316549 0.000000 6 H 2.207216 2.426524 3.041779 1.076043 2.073727 7 H 3.474689 4.218838 3.749528 2.093970 1.073975 8 H 2.737332 3.709639 2.548375 2.091110 1.072513 9 C 3.290080 4.242660 3.664172 3.127952 2.960169 10 H 4.202400 5.211374 4.403813 3.945974 3.460161 11 H 3.407267 4.228287 4.032670 2.930766 2.906677 12 C 2.524536 3.450248 2.756476 2.973495 3.128024 13 C 1.569183 2.174681 2.173633 2.524509 3.290101 14 H 3.077679 3.998171 2.937031 3.718901 3.713307 15 H 2.174672 2.466957 2.488038 3.450220 4.242668 16 H 2.173637 2.488048 3.055059 2.756452 3.664210 6 7 8 9 10 6 H 0.000000 7 H 2.420766 0.000000 8 H 3.040771 1.822199 0.000000 9 C 3.713111 3.460061 2.906910 0.000000 10 H 4.580826 3.798945 3.191762 1.073974 0.000000 11 H 3.214577 3.191405 3.220063 1.072536 1.822221 12 C 3.718789 3.945969 2.931041 1.316552 2.093977 13 C 3.077562 4.202371 3.407405 2.488889 3.474700 14 H 4.593525 4.580949 3.214990 2.073723 2.420769 15 H 3.998073 5.211343 4.228398 3.329477 4.218845 16 H 2.936877 4.403791 4.032831 2.690032 3.749542 11 12 13 14 15 11 H 0.000000 12 C 2.091123 0.000000 13 C 2.737329 1.506664 0.000000 14 H 3.040782 1.076040 2.207223 0.000000 15 H 3.709679 2.144177 1.083998 2.426491 0.000000 16 H 2.548439 2.141845 1.083565 3.041750 1.752769 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730588 3.3402482 2.2158085 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7352747443 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.682915714 A.U. after 8 cycles Convg = 0.9272D-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 -0.001140208 0.001413253 0.000945504 2 1 0.000141223 -0.000152089 0.000244281 3 1 -0.000084536 0.000263555 0.000247177 4 6 0.002441361 -0.000279206 0.000275040 5 6 0.007865187 -0.000828234 0.000510390 6 1 0.000162753 -0.000245768 -0.000007715 7 1 0.000945050 -0.000290316 0.000068612 8 1 0.000869194 0.000114721 -0.000194874 9 6 -0.007851783 -0.000821810 -0.000524152 10 1 -0.000943983 -0.000289070 -0.000067697 11 1 -0.000882769 0.000113966 0.000208374 12 6 -0.002442664 -0.000274106 -0.000277649 13 6 0.001143084 0.001411807 -0.000947204 14 1 -0.000164477 -0.000246644 0.000009165 15 1 -0.000143183 -0.000153230 -0.000243991 16 1 0.000085752 0.000263170 -0.000245260 ------------------------------------------------------------------- Cartesian Forces: Max 0.007865187 RMS 0.001769467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000050718 Magnitude of corrector gradient = 0.0122290445 Magnitude of analytic gradient = 0.0122592257 Magnitude of difference = 0.0020701243 Angle between gradients (degrees)= 9.6976 Pt 18 Step number 10 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30556 NET REACTION COORDINATE UP TO THIS POINT = 5.64450 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 10 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744065 -1.198953 0.236005 2 1 0 1.224640 -2.105356 -0.117818 3 1 0 0.768266 -1.213503 1.319906 4 6 0 1.466540 0.017485 -0.287689 5 6 0 1.472133 1.182013 0.325244 6 1 0 1.930548 -0.081509 -1.253738 7 1 0 1.938110 2.048655 -0.105115 8 1 0 1.007893 1.320735 1.281417 9 6 0 -1.470948 1.183420 -0.325248 10 1 0 -1.936178 2.050461 0.105092 11 1 0 -1.006805 1.321719 -1.281293 12 6 0 -1.466567 0.018856 0.287668 13 6 0 -0.745193 -1.198257 -0.235983 14 1 0 -1.930846 -0.079775 1.253627 15 1 0 -1.226642 -2.104204 0.117844 16 1 0 -0.769384 -1.212816 -1.319882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085223 0.000000 3 H 1.084269 1.752349 0.000000 4 C 1.508624 2.143321 2.141793 0.000000 5 C 2.491395 3.326312 2.687616 1.315995 0.000000 6 H 2.208112 2.425814 3.042360 1.076269 2.073600 7 H 3.476933 4.214855 3.747118 2.093170 1.073969 8 H 2.740679 3.707147 2.545833 2.090672 1.071928 9 C 3.301058 4.257378 3.669584 3.160641 3.014112 10 H 4.214205 5.226018 4.409449 3.983184 3.524096 11 H 3.423671 4.251807 4.042828 2.967442 2.957298 12 C 2.524405 3.452432 2.752944 2.989006 3.160745 13 C 1.562262 2.171873 2.170618 2.524375 3.301091 14 H 3.072989 3.992610 2.928299 3.731936 3.746235 15 H 2.171895 2.462584 2.493583 3.452427 4.257420 16 H 2.170599 2.493535 3.054971 2.752893 3.669611 6 7 8 9 10 6 H 0.000000 7 H 2.420122 0.000000 8 H 3.040492 1.821439 0.000000 9 C 3.745973 3.524027 2.957175 0.000000 10 H 4.619879 3.879986 3.253274 1.073960 0.000000 11 H 3.255434 3.253360 3.259830 1.071717 1.821225 12 C 3.731809 3.983238 2.967386 1.316015 2.093152 13 C 3.072872 4.214224 3.423615 2.491400 3.476916 14 H 4.604047 4.620089 3.255517 2.073648 2.420138 15 H 3.992541 5.226050 4.251736 3.326333 4.214836 16 H 2.928116 4.409464 4.042815 2.687645 3.747124 11 12 13 14 15 11 H 0.000000 12 C 2.090568 0.000000 13 C 2.740692 1.508627 0.000000 14 H 3.040372 1.076271 2.208102 0.000000 15 H 3.707137 2.143312 1.085231 2.425741 0.000000 16 H 2.545923 2.141798 1.084267 3.042323 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): 4.6933864 3.2787147 2.1937824 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2755880888 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.684077517 A.U. after 10 cycles Convg = 0.6327D-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 0.001923976 0.001190198 0.001788350 2 1 -0.000431646 0.000321637 0.000357699 3 1 -0.000318600 0.000266864 -0.000114341 4 6 0.001630223 -0.001126441 0.000030811 5 6 0.007285645 -0.000254961 0.000080229 6 1 0.000011109 -0.000175834 0.000078558 7 1 0.000902827 -0.000290683 0.000051280 8 1 0.000398241 0.000065269 0.000288826 9 6 -0.007380968 -0.000290420 0.000061567 10 1 -0.000906155 -0.000282993 -0.000043046 11 1 -0.000310596 0.000079729 -0.000421567 12 6 -0.001624593 -0.001109459 -0.000045777 13 6 -0.001932620 0.001183286 -0.001787491 14 1 -0.000002193 -0.000166736 -0.000077465 15 1 0.000437016 0.000323764 -0.000359273 16 1 0.000318334 0.000266780 0.000111638 ------------------------------------------------------------------- Cartesian Forces: Max 0.007380968 RMS 0.001681900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002843689 Current lowest Hessian eigenvalue = 0.0008705458 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 0.747144 -1.198681 0.236923 2 1 0 1.223285 -2.105482 -0.117917 3 1 0 0.767880 -1.213182 1.320086 4 6 0 1.466339 0.017100 -0.287731 5 6 0 1.472146 1.182173 0.325366 6 1 0 1.929710 -0.081487 -1.253921 7 1 0 1.938767 2.048591 -0.104627 8 1 0 1.006869 1.320075 1.281984 9 6 0 -1.470995 1.183568 -0.325337 10 1 0 -1.936919 2.050411 0.104570 11 1 0 -1.005097 1.321090 -1.281912 12 6 0 -1.466373 0.018472 0.287687 13 6 0 -0.748278 -1.197991 -0.236904 14 1 0 -1.930004 -0.079676 1.253789 15 1 0 -1.225253 -2.104336 0.117962 16 1 0 -0.769024 -1.212512 -1.320069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083933 0.000000 3 H 1.083459 1.752554 0.000000 4 C 1.506860 2.143190 2.141615 0.000000 5 C 2.490365 3.326726 2.687599 1.316555 0.000000 6 H 2.206627 2.426128 3.042383 1.076083 2.073729 7 H 3.475830 4.215259 3.746992 2.093722 1.073922 8 H 2.739295 3.706885 2.544790 2.091139 1.072669 9 C 3.303238 4.256761 3.669385 3.160696 3.014216 10 H 4.216432 5.225690 4.409586 3.983770 3.524814 11 H 3.424391 4.249937 4.041828 2.965937 2.956243 12 C 2.526597 3.451080 2.752218 2.988630 3.160777 13 C 1.568693 2.173651 2.173289 2.526571 3.303274 14 H 3.074623 3.991077 2.927082 3.731058 3.745512 15 H 2.173640 2.459874 2.492356 3.451050 4.256774 16 H 2.173288 2.492361 3.054913 2.752184 3.669444 6 7 8 9 10 6 H 0.000000 7 H 2.420370 0.000000 8 H 3.040860 1.822598 0.000000 9 C 3.745321 3.524692 2.956674 0.000000 10 H 4.619665 3.881328 3.253548 1.073928 0.000000 11 H 3.252860 3.252936 3.259075 1.072851 1.822782 12 C 3.730942 3.983751 2.966432 1.316536 2.093733 13 C 3.074496 4.216397 3.424648 2.490374 3.475857 14 H 4.602826 4.619762 3.253508 2.073671 2.420334 15 H 3.990962 5.225646 4.250165 3.326742 4.215278 16 H 2.926903 4.409561 4.042088 2.687649 3.747031 11 12 13 14 15 11 H 0.000000 12 C 2.091227 0.000000 13 C 2.739301 1.506864 0.000000 14 H 3.040950 1.076076 2.206642 0.000000 15 H 3.706975 2.143189 1.083926 2.426113 0.000000 16 H 2.544863 2.141611 1.083461 3.042357 1.752549 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6932563 3.2765610 2.1930640 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2343628951 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.684085263 A.U. after 9 cycles Convg = 0.5650D-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 -0.001599458 0.001406120 0.000803191 2 1 0.000223540 -0.000234927 0.000219495 3 1 -0.000056728 0.000242721 0.000338910 4 6 0.002219485 -0.000183649 0.000388156 5 6 0.006920920 -0.000879356 0.000269849 6 1 0.000102495 -0.000196452 -0.000034668 7 1 0.000773479 -0.000244775 0.000028628 8 1 0.000775124 0.000086165 -0.000163450 9 6 -0.006839829 -0.000834825 -0.000399424 10 1 -0.000768343 -0.000248169 -0.000033537 11 1 -0.000853466 0.000075528 0.000278038 12 6 -0.002223845 -0.000198144 -0.000372811 13 6 0.001607312 0.001409671 -0.000805111 14 1 -0.000110440 -0.000205197 0.000037715 15 1 -0.000227253 -0.000237052 -0.000218061 16 1 0.000057006 0.000242341 -0.000336921 ------------------------------------------------------------------- Cartesian Forces: Max 0.006920920 RMS 0.001584720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000174607 Magnitude of corrector gradient = 0.0112019513 Magnitude of analytic gradient = 0.0109792647 Magnitude of difference = 0.0037045391 Angle between gradients (degrees)= 19.1942 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 0.746235 -1.198675 0.236870 2 1 0 1.224613 -2.105604 -0.117147 3 1 0 0.768378 -1.212822 1.320573 4 6 0 1.466498 0.017300 -0.287593 5 6 0 1.471966 1.181973 0.325255 6 1 0 1.929475 -0.081514 -1.253987 7 1 0 1.938207 2.048402 -0.104836 8 1 0 1.007882 1.319991 1.281771 9 6 0 -1.470788 1.183375 -0.325257 10 1 0 -1.936278 2.050215 0.104802 11 1 0 -1.006626 1.320977 -1.281646 12 6 0 -1.466526 0.018669 0.287571 13 6 0 -0.747367 -1.197982 -0.236850 14 1 0 -1.929765 -0.079765 1.253882 15 1 0 -1.226601 -2.104456 0.117182 16 1 0 -0.769509 -1.212143 -1.320552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084755 0.000000 3 H 1.084021 1.752783 0.000000 4 C 1.507460 2.143427 2.141674 0.000000 5 C 2.490378 3.326419 2.687143 1.316084 0.000000 6 H 2.206980 2.426144 3.042427 1.076118 2.073577 7 H 3.475783 4.214870 3.746447 2.093152 1.073805 8 H 2.739335 3.706567 2.544407 2.090511 1.072076 9 C 3.302324 4.257450 3.669384 3.160506 3.013797 10 H 4.215282 5.226024 4.409158 3.983165 3.523999 11 H 3.424480 4.251581 4.042563 2.967164 2.957173 12 C 2.526026 3.452327 2.752900 2.988887 3.160606 13 C 1.566926 2.174123 2.173308 2.526001 3.302361 14 H 3.073639 3.991723 2.927157 3.730975 3.745145 15 H 2.174131 2.462389 2.494615 3.452314 4.257485 16 H 2.173298 2.494589 3.056245 2.752864 3.669426 6 7 8 9 10 6 H 0.000000 7 H 2.420159 0.000000 8 H 3.040333 1.821748 0.000000 9 C 3.744900 3.523933 2.957196 0.000000 10 H 4.618942 3.880152 3.253699 1.073798 0.000000 11 H 3.253988 3.253624 3.260268 1.071943 1.821615 12 C 3.730853 3.983215 2.967249 1.316099 2.093144 13 C 3.073524 4.215299 3.424514 2.490385 3.475776 14 H 4.602516 4.619136 3.254207 2.073611 2.420174 15 H 3.991643 5.226043 4.251590 3.326442 4.214865 16 H 2.926989 4.409177 4.042636 2.687176 3.746460 11 12 13 14 15 11 H 0.000000 12 C 2.090444 0.000000 13 C 2.739337 1.507464 0.000000 14 H 3.040258 1.076122 2.206980 0.000000 15 H 3.706576 2.143422 1.084758 2.426088 0.000000 16 H 2.544491 2.141679 1.084021 3.042398 1.752779 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6939773 3.2772190 2.1934725 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2524129839 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.684087250 A.U. after 8 cycles Convg = 0.8095D-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 -0.000372887 0.001098963 0.001184824 2 1 -0.000183871 0.000161731 0.000315282 3 1 -0.000238294 0.000244245 -0.000016314 4 6 0.001898742 -0.000833676 0.000075437 5 6 0.007217463 -0.000445572 0.000209127 6 1 0.000101894 -0.000174179 -0.000006266 7 1 0.000846730 -0.000166474 -0.000014388 8 1 0.000500853 0.000111461 0.000207690 9 6 -0.007273652 -0.000468430 -0.000116895 10 1 -0.000849129 -0.000161018 0.000019719 11 1 -0.000448428 0.000120777 -0.000292583 12 6 -0.001896844 -0.000819914 -0.000085422 13 6 0.000369039 0.001093842 -0.001184498 14 1 -0.000096119 -0.000168411 0.000005081 15 1 0.000186156 0.000162427 -0.000316102 16 1 0.000238347 0.000244230 0.000015307 ------------------------------------------------------------------- Cartesian Forces: Max 0.007273652 RMS 0.001596056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000031993 Magnitude of corrector gradient = 0.0110252433 Magnitude of analytic gradient = 0.0110578002 Magnitude of difference = 0.0015748477 Angle between gradients (degrees)= 8.1773 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002542964 Current lowest Hessian eigenvalue = 0.0000889620 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 0.745168 -1.198746 0.236417 2 1 0 1.223520 -2.105317 -0.117811 3 1 0 0.767620 -1.213181 1.319967 4 6 0 1.466328 0.017279 -0.287738 5 6 0 1.472126 1.182025 0.325259 6 1 0 1.929337 -0.081365 -1.254112 7 1 0 1.937642 2.048634 -0.105110 8 1 0 1.007155 1.320234 1.281718 9 6 0 -1.470989 1.183418 -0.325256 10 1 0 -1.935718 2.050448 0.105102 11 1 0 -1.005729 1.321252 -1.281675 12 6 0 -1.466350 0.018651 0.287720 13 6 0 -0.746302 -1.198052 -0.236398 14 1 0 -1.929550 -0.079583 1.254036 15 1 0 -1.225493 -2.104174 0.117837 16 1 0 -0.768762 -1.212483 -1.319950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084513 0.000000 3 H 1.083878 1.752414 0.000000 4 C 1.507822 2.143185 2.141715 0.000000 5 C 2.490869 3.326369 2.687524 1.316218 0.000000 6 H 2.207368 2.426054 3.042446 1.076097 2.073549 7 H 3.476221 4.214907 3.746897 2.093297 1.073748 8 H 2.739808 3.706736 2.545001 2.090867 1.072434 9 C 3.301747 4.256664 3.669035 3.160557 3.014150 10 H 4.214458 5.225022 4.408538 3.982715 3.523639 11 H 3.423541 4.250353 4.041863 2.966365 2.956583 12 C 2.524975 3.451245 2.752011 2.988605 3.160616 13 C 1.564621 2.171956 2.171281 2.524955 3.301764 14 H 3.072814 3.990916 2.926451 3.730742 3.745087 15 H 2.171950 2.460324 2.492285 3.451226 4.256674 16 H 2.171279 2.492283 3.054444 2.751982 3.669054 6 7 8 9 10 6 H 0.000000 7 H 2.420159 0.000000 8 H 3.040614 1.821995 0.000000 9 C 3.744952 3.523611 2.956735 0.000000 10 H 4.618521 3.879061 3.252405 1.073742 0.000000 11 H 3.253106 3.252203 3.259246 1.072475 1.822020 12 C 3.730676 3.982752 2.966543 1.316223 2.093288 13 C 3.072748 4.214471 3.423602 2.490876 3.476216 14 H 4.602370 4.618632 3.253380 2.073551 2.420149 15 H 3.990859 5.225031 4.250400 3.326388 4.214910 16 H 2.926346 4.408554 4.041932 2.687542 3.746902 11 12 13 14 15 11 H 0.000000 12 C 2.090919 0.000000 13 C 2.739853 1.507824 0.000000 14 H 3.040660 1.076090 2.207360 0.000000 15 H 3.706815 2.143189 1.084511 2.426028 0.000000 16 H 2.545080 2.141711 1.083881 3.042416 1.752412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6937261 3.2784862 2.1939196 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2759391897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.684084072 A.U. after 8 cycles Convg = 0.3315D-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 0.000485730 0.001349791 0.001413610 2 1 -0.000062199 -0.000001816 0.000290021 3 1 -0.000164053 0.000249438 0.000112448 4 6 0.001844015 -0.000696245 0.000209257 5 6 0.006934682 -0.000607915 0.000332538 6 1 0.000110031 -0.000206567 -0.000019547 7 1 0.000934360 -0.000160128 -0.000000762 8 1 0.000661512 0.000069696 -0.000009253 9 6 -0.006915760 -0.000602202 -0.000352174 10 1 -0.000937459 -0.000155117 0.000001008 11 1 -0.000678796 0.000062854 0.000035839 12 6 -0.001840305 -0.000691687 -0.000218669 13 6 -0.000483500 0.001349033 -0.001417669 14 1 -0.000113355 -0.000205293 0.000023721 15 1 0.000060427 -0.000002399 -0.000289546 16 1 0.000164671 0.000248558 -0.000110820 ------------------------------------------------------------------- Cartesian Forces: Max 0.006934682 RMS 0.001554866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000019246 Magnitude of corrector gradient = 0.0108006860 Magnitude of analytic gradient = 0.0107724250 Magnitude of difference = 0.0010370023 Angle between gradients (degrees)= 5.5084 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 0.747137 -1.198647 0.236937 2 1 0 1.224048 -2.105473 -0.117821 3 1 0 0.768300 -1.213311 1.320304 4 6 0 1.466373 0.017175 -0.287653 5 6 0 1.472100 1.182083 0.325438 6 1 0 1.929328 -0.081229 -1.254092 7 1 0 1.937992 2.048796 -0.104577 8 1 0 1.006987 1.319646 1.282006 9 6 0 -1.470931 1.183476 -0.325415 10 1 0 -1.936114 2.050619 0.104530 11 1 0 -1.005440 1.320620 -1.281900 12 6 0 -1.466405 0.018550 0.287611 13 6 0 -0.748271 -1.197958 -0.236919 14 1 0 -1.929640 -0.079431 1.253965 15 1 0 -1.226043 -2.104324 0.117859 16 1 0 -0.769424 -1.212646 -1.320282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084265 0.000000 3 H 1.083673 1.752673 0.000000 4 C 1.506890 2.143175 2.141711 0.000000 5 C 2.490238 3.326565 2.687565 1.316406 0.000000 6 H 2.206665 2.426129 3.042551 1.076112 2.073628 7 H 3.475724 4.215192 3.746973 2.093663 1.073852 8 H 2.738885 3.706490 2.544466 2.090764 1.072510 9 C 3.303117 4.257134 3.669760 3.160608 3.014141 10 H 4.216053 5.225817 4.409671 3.983167 3.524071 11 H 3.424194 4.250155 4.042082 2.966034 2.956507 12 C 2.526639 3.451722 2.752788 2.988665 3.160705 13 C 1.568690 2.174353 2.173745 2.526612 3.303164 14 H 3.074432 3.991540 2.927280 3.730794 3.745052 15 H 2.174367 2.461401 2.493428 3.451710 4.257175 16 H 2.173727 2.493388 3.055699 2.752739 3.669817 6 7 8 9 10 6 H 0.000000 7 H 2.420427 0.000000 8 H 3.040553 1.822373 0.000000 9 C 3.744821 3.523962 2.956759 0.000000 10 H 4.618687 3.879745 3.253093 1.073864 0.000000 11 H 3.252510 3.252710 3.259368 1.072546 1.822427 12 C 3.730658 3.983169 2.966368 1.316387 2.093669 13 C 3.074291 4.216033 3.424382 2.490240 3.475746 14 H 4.602390 4.618827 3.252995 2.073593 2.420404 15 H 3.991433 5.225802 4.250321 3.326573 4.215202 16 H 2.927072 4.409654 4.042282 2.687615 3.747019 11 12 13 14 15 11 H 0.000000 12 C 2.090752 0.000000 13 C 2.738860 1.506897 0.000000 14 H 3.040543 1.076116 2.206688 0.000000 15 H 3.706513 2.143171 1.084267 2.426103 0.000000 16 H 2.544527 2.141716 1.083669 3.042536 1.752667 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6934987 3.2766155 2.1931732 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2365992100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.684082815 A.U. after 8 cycles Convg = 0.8390D-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 -0.001408105 0.001190246 0.000879524 2 1 0.000047147 -0.000073658 0.000259578 3 1 -0.000120006 0.000264627 0.000194334 4 6 0.002172159 -0.000312590 0.000238308 5 6 0.006907496 -0.000762606 0.000290251 6 1 0.000102223 -0.000206410 -0.000013170 7 1 0.000827317 -0.000220279 0.000008233 8 1 0.000727227 0.000115730 -0.000045838 9 6 -0.006892213 -0.000727838 -0.000328823 10 1 -0.000821161 -0.000226678 -0.000011733 11 1 -0.000745421 0.000118095 0.000068286 12 6 -0.002177275 -0.000330351 -0.000217985 13 6 0.001407742 0.001190272 -0.000874001 14 1 -0.000100924 -0.000211159 0.000010289 15 1 -0.000044866 -0.000072617 -0.000259763 16 1 0.000118659 0.000265218 -0.000197488 ------------------------------------------------------------------- Cartesian Forces: Max 0.006907496 RMS 0.001565954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000054643 Magnitude of corrector gradient = 0.0107086325 Magnitude of analytic gradient = 0.0108492454 Magnitude of difference = 0.0020555809 Angle between gradients (degrees)= 10.9177 Pt 19 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 0.745574 -1.198687 0.236560 2 1 0 1.224197 -2.105454 -0.117494 3 1 0 0.768101 -1.213015 1.320283 4 6 0 1.466495 0.017316 -0.287633 5 6 0 1.471891 1.181947 0.325243 6 1 0 1.929408 -0.081354 -1.254094 7 1 0 1.937896 2.048516 -0.104984 8 1 0 1.008004 1.320021 1.281803 9 6 0 -1.470733 1.183347 -0.325253 10 1 0 -1.935930 2.050330 0.104978 11 1 0 -1.006760 1.321024 -1.281736 12 6 0 -1.466515 0.018685 0.287621 13 6 0 -0.746707 -1.197992 -0.236539 14 1 0 -1.929630 -0.079594 1.254022 15 1 0 -1.226171 -2.104309 0.117522 16 1 0 -0.769240 -1.212318 -1.320267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084740 0.000000 3 H 1.084052 1.752619 0.000000 4 C 1.507703 2.143317 2.141696 0.000000 5 C 2.490546 3.326315 2.687241 1.316059 0.000000 6 H 2.207248 2.426141 3.042484 1.076137 2.073537 7 H 3.476005 4.214853 3.746650 2.093167 1.073870 8 H 2.739579 3.706568 2.544662 2.090546 1.072037 9 C 3.301778 4.256997 3.669158 3.160435 3.013666 10 H 4.214724 5.225557 4.408875 3.982937 3.523614 11 H 3.424155 4.251279 4.042522 2.967302 2.957268 12 C 2.525459 3.451958 2.752632 2.988890 3.160510 13 C 1.565480 2.173045 2.172226 2.525441 3.301801 14 H 3.073161 3.991465 2.926908 3.730919 3.744924 15 H 2.173040 2.461613 2.493624 3.451941 4.257013 16 H 2.172224 2.493621 3.055474 2.752607 3.669179 6 7 8 9 10 6 H 0.000000 7 H 2.420097 0.000000 8 H 3.040331 1.821698 0.000000 9 C 3.744753 3.523604 2.957270 0.000000 10 H 4.618658 3.879512 3.253462 1.073856 0.000000 11 H 3.253999 3.253457 3.260522 1.071954 1.821599 12 C 3.730843 3.983009 2.967341 1.316081 2.093154 13 C 3.073092 4.214761 3.424144 2.490554 3.475987 14 H 4.602480 4.618820 3.254133 2.073575 2.420107 15 H 3.991411 5.225589 4.251249 3.326341 4.214848 16 H 2.926800 4.408915 4.042537 2.687258 3.746647 11 12 13 14 15 11 H 0.000000 12 C 2.090536 0.000000 13 C 2.739618 1.507704 0.000000 14 H 3.040310 1.076134 2.207237 0.000000 15 H 3.706612 2.143316 1.084737 2.426100 0.000000 16 H 2.544744 2.141697 1.084056 3.042455 1.752618 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6940885 3.2780245 2.1938125 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2688035170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.684083032 A.U. after 8 cycles Convg = 0.9880D-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 0.000249426 0.001168526 0.001400571 2 1 -0.000178464 0.000128584 0.000312817 3 1 -0.000221444 0.000248651 -0.000014215 4 6 0.001788828 -0.000871718 0.000053229 5 6 0.007269750 -0.000382707 0.000179780 6 1 0.000096760 -0.000187585 0.000008389 7 1 0.000853068 -0.000210617 0.000012064 8 1 0.000468444 0.000103888 0.000226123 9 6 -0.007303283 -0.000410586 -0.000111829 10 1 -0.000859956 -0.000200716 -0.000006842 11 1 -0.000434597 0.000105670 -0.000277981 12 6 -0.001783173 -0.000849909 -0.000074211 13 6 -0.000250124 0.001165071 -0.001406381 14 1 -0.000094666 -0.000181332 -0.000005528 15 1 0.000177294 0.000126962 -0.000312667 16 1 0.000222136 0.000247817 0.000016683 ------------------------------------------------------------------- Cartesian Forces: Max 0.007303283 RMS 0.001606726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000046046 Magnitude of corrector gradient = 0.0109379202 Magnitude of analytic gradient = 0.0111317258 Magnitude of difference = 0.0019851924 Angle between gradients (degrees)= 10.2726 Pt 19 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: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31167 NET REACTION COORDINATE UP TO THIS POINT = 5.95618 # OF POINTS ALONG THE PATH = 19 # 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 0.746559 -1.193999 0.241705 2 1 0 1.221502 -2.104687 -0.104528 3 1 0 0.760527 -1.201435 1.324965 4 6 0 1.473941 0.014796 -0.287076 5 6 0 1.499911 1.179927 0.326681 6 1 0 1.934111 -0.090444 -1.254186 7 1 0 1.978485 2.039377 -0.104027 8 1 0 1.035438 1.324282 1.283946 9 6 0 -1.498735 1.181327 -0.326620 10 1 0 -1.976641 2.041240 0.103986 11 1 0 -1.033578 1.325273 -1.283870 12 6 0 -1.473999 0.016171 0.287003 13 6 0 -0.747697 -1.193327 -0.241686 14 1 0 -1.934503 -0.088608 1.254009 15 1 0 -1.223533 -2.103549 0.104562 16 1 0 -0.761604 -1.200812 -1.324935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083882 0.000000 3 H 1.083376 1.752658 0.000000 4 C 1.506612 2.142254 2.141694 0.000000 5 C 2.492045 3.324476 2.685916 1.317158 0.000000 6 H 2.205857 2.426252 3.043620 1.076166 2.074010 7 H 3.477340 4.212634 3.745438 2.094517 1.073870 8 H 2.740704 3.704092 2.540965 2.091686 1.073745 9 C 3.317607 4.271640 3.675535 3.193613 3.068987 10 H 4.231023 5.240258 4.415634 4.020687 3.588574 11 H 3.441366 4.270931 4.050813 2.999766 3.005589 12 C 2.529316 3.452109 2.748278 3.003317 3.193750 13 C 1.570499 2.174197 2.174672 2.529288 3.317698 14 H 3.071602 3.983787 2.916608 3.742075 3.776813 15 H 2.174247 2.453959 2.497936 3.452119 4.271732 16 H 2.174617 2.497818 3.055953 2.748184 3.675623 6 7 8 9 10 6 H 0.000000 7 H 2.420945 0.000000 8 H 3.041575 1.824052 0.000000 9 C 3.776535 3.588434 3.006060 0.000000 10 H 4.656468 3.960593 3.313451 1.073902 0.000000 11 H 3.288208 3.312778 3.297652 1.073974 1.824315 12 C 3.741903 4.020685 3.000387 1.317093 2.094528 13 C 3.071417 4.231004 3.441726 2.492039 3.477387 14 H 4.610555 4.656615 3.289028 2.073890 2.420864 15 H 3.983654 5.240254 4.271290 3.324465 4.212653 16 H 2.916299 4.415601 4.051138 2.685997 3.745535 11 12 13 14 15 11 H 0.000000 12 C 2.091736 0.000000 13 C 2.740661 1.506623 0.000000 14 H 3.041638 1.076171 2.205905 0.000000 15 H 3.704139 2.142249 1.083887 2.426251 0.000000 16 H 2.541015 2.141704 1.083364 3.043623 1.752648 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7125651 3.2135100 2.1700433 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6994595995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.685096704 A.U. after 9 cycles Convg = 0.8536D-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 -0.002975927 0.001285267 0.000331198 2 1 0.000308616 -0.000272399 0.000212449 3 1 -0.000026188 0.000253184 0.000369257 4 6 0.002374183 0.000698344 0.000775867 5 6 0.005329419 -0.001541900 0.000298019 6 1 0.000058754 -0.000192741 -0.000021699 7 1 0.000652109 -0.000271053 0.000004849 8 1 0.001192789 0.000033205 -0.000653260 9 6 -0.005242052 -0.001434991 -0.000488886 10 1 -0.000636497 -0.000289941 -0.000018750 11 1 -0.001286192 0.000026931 0.000797663 12 6 -0.002383401 0.000636976 -0.000718386 13 6 0.002976000 0.001292439 -0.000317164 14 1 -0.000060621 -0.000208880 0.000018287 15 1 -0.000301599 -0.000269621 -0.000211752 16 1 0.000020607 0.000255180 -0.000377690 ------------------------------------------------------------------- Cartesian Forces: Max 0.005329419 RMS 0.001452524 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 0.743095 -1.193865 0.241043 2 1 0 1.222221 -2.104582 -0.103380 3 1 0 0.759972 -1.200561 1.325208 4 6 0 1.474332 0.015338 -0.286750 5 6 0 1.498952 1.179245 0.326066 6 1 0 1.933722 -0.090770 -1.254189 7 1 0 1.978102 2.038269 -0.105043 8 1 0 1.040113 1.324498 1.283208 9 6 0 -1.497773 1.180683 -0.326078 10 1 0 -1.976105 2.040130 0.105043 11 1 0 -1.039026 1.325511 -1.283108 12 6 0 -1.474362 0.016698 0.286741 13 6 0 -0.744230 -1.193179 -0.241027 14 1 0 -1.933973 -0.089049 1.254114 15 1 0 -1.224172 -2.103447 0.103412 16 1 0 -0.761120 -1.199881 -1.325206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085170 0.000000 3 H 1.084317 1.752653 0.000000 4 C 1.508458 2.142719 2.141759 0.000000 5 C 2.492028 3.323330 2.684745 1.315610 0.000000 6 H 2.206837 2.426115 3.043455 1.076214 2.073444 7 H 3.477313 4.211243 3.744260 2.092618 1.073946 8 H 2.741620 3.703293 2.540899 2.089788 1.071332 9 C 3.313849 4.270939 3.673484 3.192645 3.066864 10 H 4.227443 5.239404 4.413275 4.019801 3.586920 11 H 3.441838 4.274404 4.052252 3.004372 3.008682 12 C 2.526791 3.453054 2.748160 3.003946 3.192751 13 C 1.563499 2.171757 2.171582 2.526781 3.313888 14 H 3.068164 3.983305 2.915108 3.741885 3.775556 15 H 2.171732 2.455117 2.498963 3.453027 4.270953 16 H 2.171598 2.498997 3.055883 2.748162 3.673536 6 7 8 9 10 6 H 0.000000 7 H 2.419775 0.000000 8 H 3.039721 1.821135 0.000000 9 C 3.775333 3.586923 3.008546 0.000000 10 H 4.655641 3.959784 3.316289 1.073925 0.000000 11 H 3.293010 3.316462 3.302847 1.071135 1.820923 12 C 3.741798 4.019919 3.004309 1.315658 2.092614 13 C 3.068098 4.227509 3.441783 2.492044 3.477293 14 H 4.609843 4.655869 3.293046 2.073523 2.419822 15 H 3.983245 5.239448 4.274308 3.323376 4.211250 16 H 2.915020 4.413360 4.052253 2.684771 3.744258 11 12 13 14 15 11 H 0.000000 12 C 2.089721 0.000000 13 C 2.741648 1.508454 0.000000 14 H 3.039639 1.076213 2.206816 0.000000 15 H 3.703305 2.142713 1.085159 2.426053 0.000000 16 H 2.540985 2.141764 1.084332 3.043423 1.752654 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7160009 3.2170646 2.1720223 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8066905145 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.685105184 A.U. after 9 cycles Convg = 0.8400D-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 0.000794816 0.001073136 0.001537131 2 1 -0.000296266 0.000302407 0.000357245 3 1 -0.000281073 0.000220750 -0.000156370 4 6 0.001264933 -0.001483953 -0.000147262 5 6 0.006939834 0.000091157 -0.000282445 6 1 0.000058880 -0.000105805 0.000017838 7 1 0.000659836 -0.000232382 -0.000024913 8 1 0.000029429 0.000133871 0.000804879 9 6 -0.007020986 0.000016917 0.000435207 10 1 -0.000669947 -0.000218819 0.000035651 11 1 0.000051628 0.000145829 -0.000929712 12 6 -0.001258754 -0.001433581 0.000113020 13 6 -0.000794047 0.001069389 -0.001554173 14 1 -0.000052665 -0.000094274 -0.000015671 15 1 0.000290969 0.000296005 -0.000356207 16 1 0.000283413 0.000219353 0.000165784 ------------------------------------------------------------------- Cartesian Forces: Max 0.007020986 RMS 0.001561444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000312125 Magnitude of corrector gradient = 0.0098122907 Magnitude of analytic gradient = 0.0108180016 Magnitude of difference = 0.0048871911 Angle between gradients (degrees)= 26.8414 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 0.744043 -1.193769 0.241517 2 1 0 1.221185 -2.104539 -0.103067 3 1 0 0.758939 -1.200298 1.325081 4 6 0 1.473783 0.014833 -0.286892 5 6 0 1.499171 1.179585 0.326136 6 1 0 1.933447 -0.090778 -1.254193 7 1 0 1.978203 2.038343 -0.105302 8 1 0 1.037772 1.324880 1.283915 9 6 0 -1.498023 1.180999 -0.326110 10 1 0 -1.976315 2.040207 0.105280 11 1 0 -1.036141 1.325916 -1.283866 12 6 0 -1.473817 0.016208 0.286855 13 6 0 -0.745179 -1.193085 -0.241502 14 1 0 -1.933702 -0.088974 1.254091 15 1 0 -1.223168 -2.103406 0.103102 16 1 0 -0.760075 -1.199638 -1.325065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084392 0.000000 3 H 1.083687 1.752407 0.000000 4 C 1.507465 2.142273 2.141495 0.000000 5 C 2.492024 3.323697 2.685083 1.316471 0.000000 6 H 2.206449 2.426446 3.043543 1.076158 2.073610 7 H 3.477065 4.211479 3.744515 2.093325 1.073814 8 H 2.741617 3.703819 2.540859 2.091355 1.073005 9 C 3.314902 4.270667 3.672994 3.192665 3.067343 10 H 4.228180 5.238925 4.412527 4.019840 3.587262 11 H 3.441607 4.272918 4.051009 3.002101 3.006879 12 C 2.526856 3.451470 2.746452 3.002920 3.192749 13 C 1.565596 2.171751 2.171775 2.526839 3.314948 14 H 3.068582 3.982172 2.913828 3.741170 3.775574 15 H 2.171754 2.453033 2.497516 3.451459 4.270702 16 H 2.171769 2.497502 3.054616 2.746427 3.673058 6 7 8 9 10 6 H 0.000000 7 H 2.419734 0.000000 8 H 3.041104 1.823010 0.000000 9 C 3.775412 3.587192 3.007181 0.000000 10 H 4.655696 3.960122 3.314452 1.073824 0.000000 11 H 3.290343 3.314036 3.300699 1.073141 1.823147 12 C 3.741086 4.019859 3.002471 1.316453 2.093333 13 C 3.068495 4.228179 3.441796 2.492029 3.477086 14 H 4.609374 4.655796 3.290826 2.073568 2.419709 15 H 3.982102 5.238921 4.273092 3.323715 4.211503 16 H 2.913701 4.412540 4.051200 2.685127 3.744558 11 12 13 14 15 11 H 0.000000 12 C 2.091425 0.000000 13 C 2.741633 1.507469 0.000000 14 H 3.041177 1.076152 2.206455 0.000000 15 H 3.703905 2.142278 1.084393 2.426431 0.000000 16 H 2.540931 2.141493 1.083685 3.043520 1.752402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7149391 3.2170028 2.1719607 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7870781038 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.685110957 A.U. after 9 cycles Convg = 0.3861D-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 -0.000632498 0.001206612 0.001042155 2 1 0.000080228 -0.000071896 0.000264340 3 1 -0.000098995 0.000230147 0.000235513 4 6 0.001811928 -0.000199330 0.000420939 5 6 0.006047811 -0.000847644 0.000256459 6 1 0.000065023 -0.000185231 -0.000023099 7 1 0.000671888 -0.000165453 -0.000001385 8 1 0.000743653 0.000028195 -0.000260616 9 6 -0.005992633 -0.000805208 -0.000353079 10 1 -0.000667004 -0.000170971 -0.000004096 11 1 -0.000799982 0.000018626 0.000346854 12 6 -0.001812380 -0.000214620 -0.000407693 13 6 0.000634875 0.001207069 -0.001040765 14 1 -0.000070957 -0.000190733 0.000025296 15 1 -0.000079982 -0.000069846 -0.000264059 16 1 0.000099025 0.000230284 -0.000236762 ------------------------------------------------------------------- Cartesian Forces: Max 0.006047811 RMS 0.001367353 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000056827 Magnitude of corrector gradient = 0.0101075888 Magnitude of analytic gradient = 0.0094732965 Magnitude of difference = 0.0020498469 Angle between gradients (degrees)= 11.4323 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002886833 Current lowest Hessian eigenvalue = 0.0003152554 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 0.745411 -1.193995 0.241712 2 1 0 1.223092 -2.104501 -0.103400 3 1 0 0.760774 -1.200971 1.325437 4 6 0 1.473943 0.015165 -0.286750 5 6 0 1.499536 1.179529 0.326517 6 1 0 1.933164 -0.090238 -1.254277 7 1 0 1.976530 2.039043 -0.104833 8 1 0 1.037386 1.323937 1.283810 9 6 0 -1.498333 1.180955 -0.326483 10 1 0 -1.974626 2.040903 0.104796 11 1 0 -1.035909 1.324941 -1.283663 12 6 0 -1.473994 0.016538 0.286699 13 6 0 -0.746548 -1.193313 -0.241697 14 1 0 -1.933559 -0.088468 1.254116 15 1 0 -1.225106 -2.103355 0.103439 16 1 0 -0.761877 -1.200332 -1.325416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084575 0.000000 3 H 1.083857 1.752621 0.000000 4 C 1.507348 2.142318 2.141669 0.000000 5 C 2.491889 3.323568 2.685217 1.316243 0.000000 6 H 2.206132 2.426103 3.043543 1.076151 2.073464 7 H 3.476821 4.211488 3.744520 2.093268 1.073476 8 H 2.740657 3.703110 2.540356 2.090485 1.072775 9 C 3.316266 4.272018 3.675047 3.192972 3.068163 10 H 4.228701 5.239572 4.413855 4.018650 3.586213 11 H 3.441643 4.272842 4.051630 3.001451 3.007042 12 C 2.528473 3.453296 2.748725 3.003195 3.193119 13 C 1.568319 2.174596 2.174393 2.528444 3.316344 14 H 3.069859 3.983928 2.915850 3.741134 3.775500 15 H 2.174625 2.456921 2.500259 3.453295 4.272092 16 H 2.174361 2.500189 3.057039 2.748664 3.675134 6 7 8 9 10 6 H 0.000000 7 H 2.420112 0.000000 8 H 3.040427 1.822553 0.000000 9 C 3.775169 3.586100 3.007218 0.000000 10 H 4.653993 3.956713 3.313054 1.073484 0.000000 11 H 3.289222 3.312758 3.300072 1.072736 1.822528 12 C 3.740953 4.018699 3.001758 1.316226 2.093268 13 C 3.069682 4.228713 3.441822 2.491890 3.476836 14 H 4.609077 4.654229 3.289724 2.073439 2.420092 15 H 3.983805 5.239591 4.272994 3.323579 4.211491 16 H 2.915581 4.413870 4.051832 2.685286 3.744579 11 12 13 14 15 11 H 0.000000 12 C 2.090425 0.000000 13 C 2.740626 1.507356 0.000000 14 H 3.040366 1.076161 2.206159 0.000000 15 H 3.703115 2.142306 1.084580 2.426053 0.000000 16 H 2.540441 2.141681 1.083850 3.043529 1.752614 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7141322 3.2151339 2.1710222 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7483635945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.685105442 A.U. after 8 cycles Convg = 0.4775D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.001549037 0.001095697 0.000771931 2 1 -0.000101918 0.000026146 0.000259916 3 1 -0.000219127 0.000250381 0.000085020 4 6 0.001935404 -0.000487656 0.000207863 5 6 0.005684925 -0.000785637 0.000332510 6 1 0.000065390 -0.000169974 -0.000041052 7 1 0.000869623 -0.000027990 -0.000098040 8 1 0.000756890 0.000094020 -0.000040183 9 6 -0.005705127 -0.000763384 -0.000326796 10 1 -0.000864883 -0.000031724 0.000097999 11 1 -0.000742222 0.000103022 0.000015697 12 6 -0.001940001 -0.000503719 -0.000186240 13 6 0.001544835 0.001094052 -0.000763562 14 1 -0.000058570 -0.000172418 0.000036125 15 1 0.000107417 0.000027543 -0.000260883 16 1 0.000216400 0.000251639 -0.000090307 ------------------------------------------------------------------- Cartesian Forces: Max 0.005705127 RMS 0.001337444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000030282 Magnitude of corrector gradient = 0.0093430550 Magnitude of analytic gradient = 0.0092660862 Magnitude of difference = 0.0012980179 Angle between gradients (degrees)= 7.9854 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 0.743158 -1.193798 0.241015 2 1 0 1.221180 -2.104341 -0.103810 3 1 0 0.759382 -1.200776 1.324905 4 6 0 1.474101 0.015110 -0.286848 5 6 0 1.498964 1.179360 0.326172 6 1 0 1.932981 -0.090417 -1.254524 7 1 0 1.977359 2.038745 -0.105203 8 1 0 1.039222 1.324302 1.283681 9 6 0 -1.497813 1.180792 -0.326175 10 1 0 -1.975420 2.040604 0.105189 11 1 0 -1.037846 1.325351 -1.283610 12 6 0 -1.474129 0.016474 0.286835 13 6 0 -0.744292 -1.193112 -0.240999 14 1 0 -1.933203 -0.088664 1.254449 15 1 0 -1.223115 -2.103210 0.103850 16 1 0 -0.760550 -1.200095 -1.324901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084665 0.000000 3 H 1.084033 1.752402 0.000000 4 C 1.508103 2.142322 2.141716 0.000000 5 C 2.492062 3.323363 2.685050 1.316014 0.000000 6 H 2.206754 2.426251 3.043630 1.076152 2.073476 7 H 3.477421 4.211528 3.744753 2.093171 1.074006 8 H 2.741465 3.703218 2.540871 2.090374 1.072005 9 C 3.313961 4.270183 3.673263 3.192591 3.066958 10 H 4.227348 5.238558 4.412866 4.019392 3.586352 11 H 3.441303 4.272928 4.051628 3.003355 3.008009 12 C 2.526503 3.451832 2.747337 3.003527 3.192669 13 C 1.563600 2.170769 2.170979 2.526493 3.313986 14 H 3.067780 3.982204 2.914064 3.741134 3.774832 15 H 2.170732 2.453101 2.497130 3.451797 4.270177 16 H 2.171007 2.497194 3.054778 2.747352 3.673317 6 7 8 9 10 6 H 0.000000 7 H 2.419966 0.000000 8 H 3.040183 1.821958 0.000000 9 C 3.774672 3.586326 3.008118 0.000000 10 H 4.654639 3.958375 3.315116 1.073992 0.000000 11 H 3.291057 3.314972 3.302301 1.071983 1.821920 12 C 3.741070 4.019458 3.003505 1.316047 2.093177 13 C 3.067728 4.227378 3.441357 2.492082 3.477419 14 H 4.608939 4.654785 3.291297 2.073513 2.419993 15 H 3.982143 5.238563 4.272939 3.323410 4.211551 16 H 2.914009 4.412924 4.051723 2.685076 3.744755 11 12 13 14 15 11 H 0.000000 12 C 2.090406 0.000000 13 C 2.741508 1.508101 0.000000 14 H 3.040205 1.076141 2.206735 0.000000 15 H 3.703296 2.142324 1.084653 2.426211 0.000000 16 H 2.540959 2.141711 1.084047 3.043590 1.752403 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7155729 3.2176740 2.1723132 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8115374600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.685104318 A.U. after 9 cycles Convg = 0.3755D-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 0.000483507 0.001226668 0.001446433 2 1 -0.000055751 0.000029794 0.000304148 3 1 -0.000173167 0.000233252 0.000031772 4 6 0.001401375 -0.000838831 0.000106914 5 6 0.006576006 -0.000293062 -0.000115372 6 1 0.000093372 -0.000164605 -0.000014779 7 1 0.000660472 -0.000294892 0.000019998 8 1 0.000325314 0.000100472 0.000383175 9 6 -0.006580093 -0.000330585 0.000150834 10 1 -0.000666478 -0.000286093 -0.000015315 11 1 -0.000318181 0.000097840 -0.000396935 12 6 -0.001396337 -0.000802683 -0.000134316 13 6 -0.000477502 0.001226535 -0.001461747 14 1 -0.000097295 -0.000159896 0.000020594 15 1 0.000047941 0.000024743 -0.000302808 16 1 0.000176819 0.000231343 -0.000022596 ------------------------------------------------------------------- Cartesian Forces: Max 0.006580093 RMS 0.001456149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000084196 Magnitude of corrector gradient = 0.0093028378 Magnitude of analytic gradient = 0.0100884962 Magnitude of difference = 0.0024461126 Angle between gradients (degrees)= 13.7333 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 0.744857 -1.193823 0.241542 2 1 0 1.221948 -2.104530 -0.103482 3 1 0 0.759832 -1.200819 1.325153 4 6 0 1.473760 0.014948 -0.286832 5 6 0 1.499234 1.179563 0.326409 6 1 0 1.933124 -0.090303 -1.254357 7 1 0 1.977498 2.038789 -0.104890 8 1 0 1.037599 1.324209 1.284164 9 6 0 -1.498054 1.180979 -0.326369 10 1 0 -1.975639 2.040646 0.104844 11 1 0 -1.035962 1.325227 -1.284037 12 6 0 -1.473809 0.016325 0.286778 13 6 0 -0.745992 -1.193142 -0.241527 14 1 0 -1.933496 -0.088515 1.254202 15 1 0 -1.223965 -2.103390 0.103522 16 1 0 -0.760939 -1.200183 -1.325128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084457 0.000000 3 H 1.083737 1.752497 0.000000 4 C 1.507185 2.142245 2.141560 0.000000 5 C 2.491836 3.323697 2.685223 1.316450 0.000000 6 H 2.206229 2.426395 3.043638 1.076196 2.073558 7 H 3.476953 4.211645 3.744702 2.093511 1.073790 8 H 2.741029 3.703484 2.540590 2.091035 1.072998 9 C 3.315548 4.271143 3.674035 3.192627 3.067549 10 H 4.228661 5.239318 4.413508 4.019355 3.586823 11 H 3.441558 4.272599 4.051377 3.001658 3.006987 12 C 2.527644 3.452164 2.747510 3.002863 3.192754 13 C 1.567159 2.173125 2.173028 2.527614 3.315618 14 H 3.069325 3.983020 2.914835 3.740973 3.775242 15 H 2.173159 2.454657 2.498492 3.452166 4.271214 16 H 2.172997 2.498420 3.055607 2.747450 3.674118 6 7 8 9 10 6 H 0.000000 7 H 2.419975 0.000000 8 H 3.040872 1.823049 0.000000 9 C 3.774957 3.586691 3.007302 0.000000 10 H 4.654761 3.958697 3.314163 1.073806 0.000000 11 H 3.289389 3.313684 3.300804 1.073063 1.823131 12 C 3.740809 4.019363 3.002083 1.316417 2.093516 13 C 3.069159 4.228646 3.441800 2.491836 3.476981 14 H 4.609080 4.654935 3.289998 2.073506 2.419943 15 H 3.982908 5.239317 4.272823 3.323704 4.211656 16 H 2.914587 4.413497 4.051629 2.685291 3.744768 11 12 13 14 15 11 H 0.000000 12 C 2.091026 0.000000 13 C 2.741002 1.507195 0.000000 14 H 3.040869 1.076203 2.206257 0.000000 15 H 3.703522 2.142241 1.084466 2.426359 0.000000 16 H 2.540674 2.141568 1.083726 3.043622 1.752488 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7145688 3.2162807 2.1716278 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7691438073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.685104867 A.U. after 9 cycles Convg = 0.3778D-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 -0.001244549 0.001069559 0.000905031 2 1 0.000018694 -0.000026831 0.000259854 3 1 -0.000128707 0.000254007 0.000182526 4 6 0.001945820 -0.000152100 0.000310655 5 6 0.005908470 -0.000845753 0.000295581 6 1 0.000053396 -0.000190745 -0.000003039 7 1 0.000699205 -0.000179628 -0.000012032 8 1 0.000782553 0.000065418 -0.000228058 9 6 -0.005884700 -0.000792659 -0.000361147 10 1 -0.000690360 -0.000188959 0.000007137 11 1 -0.000811567 0.000066239 0.000268425 12 6 -0.001951433 -0.000184053 -0.000280164 13 6 0.001240748 0.001069000 -0.000892053 14 1 -0.000052006 -0.000197153 -0.000001083 15 1 -0.000011837 -0.000021919 -0.000261073 16 1 0.000126273 0.000255578 -0.000190559 ------------------------------------------------------------------- Cartesian Forces: Max 0.005908470 RMS 0.001360185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000056421 Magnitude of corrector gradient = 0.0098035951 Magnitude of analytic gradient = 0.0094236363 Magnitude of difference = 0.0020980680 Angle between gradients (degrees)= 12.3236 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0004146649 Current lowest Hessian eigenvalue = 0.0000538100 Pt 20 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: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30963 NET REACTION COORDINATE UP TO THIS POINT = 6.26580 # OF POINTS ALONG THE PATH = 20 # 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 0.739611 -1.188773 0.245820 2 1 0 1.218740 -2.103470 -0.088458 3 1 0 0.750339 -1.187459 1.330279 4 6 0 1.481665 0.012969 -0.285873 5 6 0 1.525863 1.176552 0.326645 6 1 0 1.936395 -0.100189 -1.254866 7 1 0 2.016465 2.028234 -0.106315 8 1 0 1.072083 1.328981 1.285369 9 6 0 -1.524724 1.178039 -0.326701 10 1 0 -2.014463 2.030133 0.106308 11 1 0 -1.071123 1.330081 -1.285273 12 6 0 -1.481666 0.014333 0.285909 13 6 0 -0.740739 -1.188077 -0.245810 14 1 0 -1.936495 -0.098497 1.254876 15 1 0 -1.220590 -2.102344 0.088513 16 1 0 -0.751582 -1.186746 -1.330302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085346 0.000000 3 H 1.084513 1.752509 0.000000 4 C 1.509148 2.141825 2.141918 0.000000 5 C 2.493890 3.320418 2.682772 1.315696 0.000000 6 H 2.206664 2.426658 3.044972 1.076350 2.073591 7 H 3.479008 4.208047 3.742668 2.092736 1.074015 8 H 2.744137 3.700085 2.537323 2.090083 1.071589 9 C 3.325176 4.283884 3.676557 3.224505 3.119767 10 H 4.238602 5.251495 4.415329 4.055325 3.648432 11 H 3.459426 4.297105 4.061630 3.041432 3.060422 12 C 2.526489 3.452164 2.741689 3.017991 3.224538 13 C 1.559852 2.168470 2.169647 2.526499 3.325155 14 H 3.060790 3.972400 2.900103 3.751019 3.804639 15 H 2.168351 2.445742 2.502710 3.452086 4.283792 16 H 2.169751 2.502944 3.055234 2.741813 3.676602 6 7 8 9 10 6 H 0.000000 7 H 2.419869 0.000000 8 H 3.040124 1.821427 0.000000 9 C 3.804564 3.648482 3.060222 0.000000 10 H 4.690452 4.036532 3.377657 1.073966 0.000000 11 H 3.330429 3.377952 3.346869 1.071322 1.821115 12 C 3.751032 4.055436 3.041193 1.315810 2.092744 13 C 3.060840 4.238666 3.459250 2.493929 3.478970 14 H 4.614984 4.690599 3.330190 2.073761 2.419990 15 H 3.972385 5.251492 4.296837 3.320514 4.208078 16 H 2.900261 4.415464 4.061572 2.682755 3.742596 11 12 13 14 15 11 H 0.000000 12 C 2.090060 0.000000 13 C 2.744222 1.509135 0.000000 14 H 3.040075 1.076334 2.206597 0.000000 15 H 3.700158 2.141833 1.085318 2.426587 0.000000 16 H 2.537430 2.141904 1.084547 3.044905 1.752519 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7383643 3.1595748 2.1514727 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3779471833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.685997612 A.U. after 10 cycles Convg = 0.4693D-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 0.001998393 0.001095362 0.001797250 2 1 -0.000240962 0.000327766 0.000389552 3 1 -0.000290424 0.000202006 -0.000244838 4 6 0.000858850 -0.001350726 -0.000049382 5 6 0.006229311 0.000012071 -0.000411772 6 1 0.000011956 -0.000072521 0.000072186 7 1 0.000534030 -0.000290255 -0.000033213 8 1 -0.000027007 0.000082286 0.000752982 9 6 -0.006321253 -0.000152353 0.000659451 10 1 -0.000556232 -0.000261110 0.000053825 11 1 0.000129713 0.000090694 -0.000925517 12 6 -0.000847691 -0.001232249 -0.000042732 13 6 -0.001984989 0.001087974 -0.001836071 14 1 -0.000014665 -0.000050936 -0.000062752 15 1 0.000218973 0.000315072 -0.000388114 16 1 0.000301998 0.000196919 0.000269145 ------------------------------------------------------------------- Cartesian Forces: Max 0.006321253 RMS 0.001474360 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 0.743009 -1.188720 0.246865 2 1 0 1.219543 -2.103496 -0.087875 3 1 0 0.750144 -1.187351 1.330356 4 6 0 1.481200 0.012555 -0.285945 5 6 0 1.526412 1.176886 0.326866 6 1 0 1.936239 -0.099829 -1.254740 7 1 0 2.015564 2.028502 -0.106716 8 1 0 1.069084 1.328801 1.286065 9 6 0 -1.525261 1.178310 -0.326820 10 1 0 -2.013738 2.030385 0.106687 11 1 0 -1.067309 1.329877 -1.285984 12 6 0 -1.481241 0.013954 0.285889 13 6 0 -0.744140 -1.188038 -0.246852 14 1 0 -1.936554 -0.097991 1.254608 15 1 0 -1.221590 -2.102358 0.087908 16 1 0 -0.751231 -1.186721 -1.330320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084412 0.000000 3 H 1.083516 1.752437 0.000000 4 C 1.507273 2.141346 2.141646 0.000000 5 C 2.493233 3.320705 2.683133 1.316529 0.000000 6 H 2.205516 2.426914 3.045037 1.076222 2.073509 7 H 3.477777 4.208017 3.742750 2.093254 1.073551 8 H 2.743022 3.700136 2.536672 2.091306 1.073448 9 C 3.328212 4.285008 3.676962 3.224820 3.120900 10 H 4.240512 5.251755 4.414775 4.054675 3.648233 11 H 3.459798 4.295719 4.060148 3.038143 3.058117 12 C 2.528880 3.452177 2.741008 3.017127 3.224914 13 C 1.566961 2.172415 2.172664 2.528851 3.328277 14 H 3.063542 3.973066 2.900135 3.750542 3.805017 15 H 2.172476 2.447454 2.503727 3.452202 4.285098 16 H 2.172618 2.503617 3.055049 2.740936 3.677032 6 7 8 9 10 6 H 0.000000 7 H 2.419513 0.000000 8 H 3.041156 1.823525 0.000000 9 C 3.804820 3.648111 3.058541 0.000000 10 H 4.689735 4.034950 3.374455 1.073578 0.000000 11 H 3.326610 3.373849 3.343593 1.073633 1.823725 12 C 3.750421 4.054650 3.038640 1.316463 2.093242 13 C 3.063408 4.240488 3.460072 2.493221 3.477804 14 H 4.614689 4.689820 3.327249 2.073408 2.419435 15 H 3.972998 5.251767 4.296001 3.320693 4.208019 16 H 2.899921 4.414751 4.060402 2.683190 3.742818 11 12 13 14 15 11 H 0.000000 12 C 2.091358 0.000000 13 C 2.743015 1.507288 0.000000 14 H 3.041217 1.076224 2.205547 0.000000 15 H 3.700219 2.141353 1.084437 2.426901 0.000000 16 H 2.536757 2.141650 1.083492 3.045024 1.752427 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7370464 3.1570224 2.1502858 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3101366190 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.686007763 A.U. after 9 cycles Convg = 0.6989D-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 -0.001694818 0.001042724 0.000613170 2 1 0.000100574 -0.000090118 0.000254665 3 1 -0.000039733 0.000241752 0.000341898 4 6 0.001792506 0.000017988 0.000493892 5 6 0.004866545 -0.001019866 0.000308903 6 1 0.000009714 -0.000166170 -0.000037878 7 1 0.000676953 -0.000043163 -0.000064831 8 1 0.000851597 0.000009087 -0.000382456 9 6 -0.004796739 -0.000909060 -0.000465403 10 1 -0.000663907 -0.000057473 0.000053367 11 1 -0.000928824 -0.000002651 0.000498535 12 6 -0.001795045 -0.000053206 -0.000446792 13 6 0.001686386 0.001040289 -0.000586177 14 1 -0.000014388 -0.000178043 0.000035626 15 1 -0.000086941 -0.000076511 -0.000257528 16 1 0.000036122 0.000244419 -0.000358989 ------------------------------------------------------------------- Cartesian Forces: Max 0.004866545 RMS 0.001188871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000213583 Magnitude of corrector gradient = 0.0088699995 Magnitude of analytic gradient = 0.0082367404 Magnitude of difference = 0.0039428360 Angle between gradients (degrees)= 26.3173 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 0.741666 -1.188667 0.246666 2 1 0 1.219903 -2.103510 -0.087146 3 1 0 0.750494 -1.186759 1.330820 4 6 0 1.481404 0.012755 -0.285766 5 6 0 1.525866 1.176630 0.326645 6 1 0 1.935694 -0.099954 -1.254887 7 1 0 2.015914 2.028260 -0.106806 8 1 0 1.071376 1.328520 1.285765 9 6 0 -1.524698 1.178090 -0.326652 10 1 0 -2.013964 2.030153 0.106791 11 1 0 -1.070168 1.329564 -1.285656 12 6 0 -1.481430 0.014131 0.285755 13 6 0 -0.742795 -1.187981 -0.246652 14 1 0 -1.935966 -0.098206 1.254807 15 1 0 -1.221858 -2.102368 0.087187 16 1 0 -0.751625 -1.186090 -1.330813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084932 0.000000 3 H 1.084191 1.752542 0.000000 4 C 1.508016 2.141590 2.141591 0.000000 5 C 2.493190 3.320264 2.682383 1.315913 0.000000 6 H 2.205824 2.426976 3.044951 1.076233 2.073371 7 H 3.478113 4.207795 3.742246 2.092842 1.073918 8 H 2.743112 3.699429 2.536065 2.090232 1.072168 9 C 3.326656 4.284751 3.676441 3.224334 3.119734 10 H 4.239560 5.251921 4.414635 4.054823 3.647908 11 H 3.460093 4.297306 4.061113 3.040442 3.059787 12 C 2.527925 3.452630 2.741492 3.017453 3.224423 13 C 1.564286 2.171594 2.172172 2.527916 3.326692 14 H 3.061889 3.972604 2.899619 3.750212 3.804073 15 H 2.171569 2.447977 2.505022 3.452603 4.284759 16 H 2.172180 2.505052 3.056248 2.741491 3.676490 6 7 8 9 10 6 H 0.000000 7 H 2.419467 0.000000 8 H 3.040148 1.822373 0.000000 9 C 3.803857 3.647884 3.059758 0.000000 10 H 4.689490 4.035535 3.376624 1.073902 0.000000 11 H 3.328614 3.376651 3.346404 1.072022 1.822220 12 C 3.750110 4.054903 3.040470 1.315947 2.092838 13 C 3.061804 4.239604 3.460100 2.493203 3.478100 14 H 4.613926 4.689691 3.328754 2.073423 2.419491 15 H 3.972526 5.251942 4.297267 3.320298 4.207797 16 H 2.899506 4.414693 4.061167 2.682411 3.742249 11 12 13 14 15 11 H 0.000000 12 C 2.090176 0.000000 13 C 2.743125 1.508015 0.000000 14 H 3.040079 1.076236 2.205820 0.000000 15 H 3.699441 2.141582 1.084921 2.426923 0.000000 16 H 2.536143 2.141597 1.084199 3.044928 1.752544 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7382937 3.1583803 2.1510757 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3484369046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.686009818 A.U. after 8 cycles Convg = 0.7997D-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 -0.000162090 0.000977963 0.001244830 2 1 -0.000144488 0.000150064 0.000292232 3 1 -0.000235998 0.000205009 -0.000077235 4 6 0.001273640 -0.000838388 0.000049986 5 6 0.005836571 -0.000263643 -0.000156360 6 1 0.000042159 -0.000121508 -0.000014799 7 1 0.000520608 -0.000221110 -0.000011406 8 1 0.000265581 0.000110636 0.000398051 9 6 -0.005891449 -0.000316211 0.000267503 10 1 -0.000527982 -0.000210750 0.000019371 11 1 -0.000208520 0.000121219 -0.000491133 12 6 -0.001273817 -0.000803697 -0.000073032 13 6 0.000165469 0.000977440 -0.001253185 14 1 -0.000036150 -0.000114423 0.000014605 15 1 0.000139430 0.000143627 -0.000291942 16 1 0.000237038 0.000203773 0.000082513 ------------------------------------------------------------------- Cartesian Forces: Max 0.005891449 RMS 0.001294259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000067811 Magnitude of corrector gradient = 0.0085573440 Magnitude of analytic gradient = 0.0089668876 Magnitude of difference = 0.0023024229 Angle between gradients (degrees)= 14.8612 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002643866 Current lowest Hessian eigenvalue = 0.0001747077 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 0.740902 -1.188666 0.246322 2 1 0 1.218640 -2.103247 -0.087877 3 1 0 0.749601 -1.187120 1.330155 4 6 0 1.481160 0.012657 -0.285984 5 6 0 1.526126 1.176698 0.326675 6 1 0 1.935572 -0.099817 -1.255049 7 1 0 2.014996 2.028536 -0.106951 8 1 0 1.069706 1.328716 1.285826 9 6 0 -1.525020 1.178136 -0.326688 10 1 0 -2.013099 2.030429 0.106929 11 1 0 -1.068287 1.329772 -1.285815 12 6 0 -1.481163 0.014041 0.285982 13 6 0 -0.742026 -1.187979 -0.246307 14 1 0 -1.935680 -0.098013 1.255033 15 1 0 -1.220580 -2.102120 0.087916 16 1 0 -0.750765 -1.186438 -1.330148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084611 0.000000 3 H 1.083870 1.752171 0.000000 4 C 1.508147 2.141311 2.141623 0.000000 5 C 2.493588 3.320307 2.682834 1.316193 0.000000 6 H 2.206115 2.426935 3.045002 1.076210 2.073400 7 H 3.478291 4.207871 3.742585 2.093036 1.073617 8 H 2.743336 3.699677 2.536506 2.090907 1.073033 9 C 3.326333 4.283944 3.676067 3.224456 3.120316 10 H 4.238694 5.250654 4.413776 4.054088 3.647363 11 H 3.458777 4.295429 4.059897 3.038771 3.058518 12 C 2.526985 3.451321 2.740328 3.017036 3.224471 13 C 1.562613 2.169568 2.170296 2.526985 3.326337 14 H 3.061228 3.971663 2.898712 3.749904 3.804055 15 H 2.169540 2.445547 2.502398 3.451301 4.283928 16 H 2.170330 2.502465 3.054229 2.740364 3.676099 6 7 8 9 10 6 H 0.000000 7 H 2.419571 0.000000 8 H 3.040802 1.822951 0.000000 9 C 3.804039 3.647352 3.058673 0.000000 10 H 4.688809 4.033770 3.374298 1.073615 0.000000 11 H 3.326836 3.374111 3.344302 1.073090 1.822999 12 C 3.749909 4.054099 3.038913 1.316209 2.093045 13 C 3.061239 4.238698 3.458837 2.493600 3.478298 14 H 4.613795 4.688823 3.326988 2.073413 2.419588 15 H 3.971658 5.250642 4.295467 3.320340 4.207898 16 H 2.898757 4.413808 4.059979 2.682837 3.742581 11 12 13 14 15 11 H 0.000000 12 C 2.090971 0.000000 13 C 2.743372 1.508147 0.000000 14 H 3.040863 1.076197 2.206096 0.000000 15 H 3.699758 2.141324 1.084607 2.426927 0.000000 16 H 2.536552 2.141614 1.083877 3.044972 1.752172 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7380466 3.1594024 2.1514930 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3676559398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.686007199 A.U. after 8 cycles Convg = 0.5159D-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 0.000349957 0.001186825 0.001284726 2 1 0.000033559 -0.000043334 0.000274426 3 1 -0.000121932 0.000221681 0.000160808 4 6 0.001366255 -0.000478019 0.000292580 5 6 0.005167618 -0.000657164 0.000249111 6 1 0.000049102 -0.000166694 -0.000030350 7 1 0.000704752 -0.000090257 -0.000056193 8 1 0.000647526 0.000024785 -0.000128614 9 6 -0.005138627 -0.000662745 -0.000269296 10 1 -0.000706069 -0.000088113 0.000055431 11 1 -0.000674076 0.000015923 0.000164073 12 6 -0.001362762 -0.000461338 -0.000310593 13 6 -0.000344380 0.001187307 -0.001293927 14 1 -0.000058055 -0.000165525 0.000036469 15 1 -0.000039018 -0.000043491 -0.000273648 16 1 0.000126150 0.000220158 -0.000155004 ------------------------------------------------------------------- Cartesian Forces: Max 0.005167618 RMS 0.001183041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000020105 Magnitude of corrector gradient = 0.0084174582 Magnitude of analytic gradient = 0.0081963502 Magnitude of difference = 0.0009726121 Angle between gradients (degrees)= 6.5369 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 0.742939 -1.188706 0.246878 2 1 0 1.220331 -2.103375 -0.087608 3 1 0 0.750735 -1.187352 1.330643 4 6 0 1.481278 0.012678 -0.285822 5 6 0 1.526200 1.176746 0.326868 6 1 0 1.935659 -0.099575 -1.254957 7 1 0 2.014624 2.028855 -0.106781 8 1 0 1.069879 1.328135 1.285970 9 6 0 -1.525027 1.178181 -0.326838 10 1 0 -2.012718 2.030743 0.106773 11 1 0 -1.068440 1.329166 -1.285874 12 6 0 -1.481315 0.014074 0.285778 13 6 0 -0.744071 -1.188020 -0.246866 14 1 0 -1.935981 -0.097766 1.254840 15 1 0 -1.222373 -2.102226 0.087634 16 1 0 -0.751810 -1.186710 -1.330615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084621 0.000000 3 H 1.083794 1.752442 0.000000 4 C 1.507394 2.141275 2.141663 0.000000 5 C 2.493042 3.320322 2.682884 1.316230 0.000000 6 H 2.205515 2.426852 3.045099 1.076237 2.073361 7 H 3.477780 4.207920 3.742671 2.093199 1.073639 8 H 2.742460 3.699272 2.536045 2.090504 1.072857 9 C 3.327908 4.285187 3.677238 3.224585 3.120468 10 H 4.240062 5.251792 4.414823 4.053976 3.647148 11 H 3.459783 4.296120 4.060594 3.038800 3.058811 12 C 2.528932 3.452810 2.741754 3.017231 3.224692 13 C 1.566839 2.173042 2.173242 2.528907 3.327975 14 H 3.063128 3.973278 2.900240 3.750133 3.804236 15 H 2.173092 2.448983 2.505040 3.452827 4.285271 16 H 2.173191 2.504931 3.056130 2.741679 3.677295 6 7 8 9 10 6 H 0.000000 7 H 2.419660 0.000000 8 H 3.040434 1.822994 0.000000 9 C 3.803999 3.647081 3.058949 0.000000 10 H 4.688522 4.033000 3.374398 1.073649 0.000000 11 H 3.326690 3.374183 3.344666 1.072856 1.823002 12 C 3.749999 4.054015 3.039035 1.316189 2.093176 13 C 3.062991 4.240083 3.459919 2.493029 3.477781 14 H 4.613966 4.688690 3.327064 2.073314 2.419607 15 H 3.973201 5.251835 4.296255 3.320309 4.207902 16 H 2.900013 4.414836 4.060727 2.682935 3.742723 11 12 13 14 15 11 H 0.000000 12 C 2.090460 0.000000 13 C 2.742440 1.507404 0.000000 14 H 3.040393 1.076249 2.205544 0.000000 15 H 3.699279 2.141269 1.084636 2.426822 0.000000 16 H 2.536117 2.141678 1.083777 3.045101 1.752435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7375029 3.1573237 2.1505225 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3201840818 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.686005436 A.U. after 8 cycles Convg = 0.6906D-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 -0.001431842 0.000938838 0.000778409 2 1 -0.000050538 -0.000004862 0.000253478 3 1 -0.000140304 0.000248397 0.000159252 4 6 0.001650373 -0.000308977 0.000220766 5 6 0.005129568 -0.000696231 0.000133337 6 1 0.000017525 -0.000161781 -0.000026543 7 1 0.000676142 -0.000111199 -0.000054072 8 1 0.000626002 0.000089887 0.000005401 9 6 -0.005136578 -0.000640350 -0.000161498 10 1 -0.000671409 -0.000116021 0.000050968 11 1 -0.000625094 0.000094202 -0.000006093 12 6 -0.001652724 -0.000354077 -0.000187101 13 6 0.001423455 0.000935672 -0.000759450 14 1 -0.000011167 -0.000165750 0.000020388 15 1 0.000060960 0.000001466 -0.000255581 16 1 0.000135631 0.000250786 -0.000171660 ------------------------------------------------------------------- Cartesian Forces: Max 0.005136578 RMS 0.001195119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000052368 Magnitude of corrector gradient = 0.0081403084 Magnitude of analytic gradient = 0.0082800275 Magnitude of difference = 0.0018364566 Angle between gradients (degrees)= 12.8059 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 0.740945 -1.188598 0.246312 2 1 0 1.218878 -2.103346 -0.087697 3 1 0 0.749956 -1.186954 1.330403 4 6 0 1.481365 0.012688 -0.285859 5 6 0 1.525720 1.176605 0.326638 6 1 0 1.935450 -0.099765 -1.255102 7 1 0 2.015610 2.028453 -0.106818 8 1 0 1.071093 1.328482 1.285921 9 6 0 -1.524599 1.178060 -0.326660 10 1 0 -2.013660 2.030356 0.106812 11 1 0 -1.069831 1.329534 -1.285897 12 6 0 -1.481367 0.014064 0.285866 13 6 0 -0.742072 -1.187910 -0.246298 14 1 0 -1.935569 -0.097983 1.255089 15 1 0 -1.220795 -2.102214 0.087736 16 1 0 -0.751129 -1.186262 -1.330407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084779 0.000000 3 H 1.084130 1.752333 0.000000 4 C 1.508150 2.141440 2.141589 0.000000 5 C 2.493294 3.320227 2.682493 1.315988 0.000000 6 H 2.206047 2.427066 3.045031 1.076229 2.073378 7 H 3.478346 4.207958 3.742503 2.093033 1.074021 8 H 2.743261 3.699475 2.536243 2.090486 1.072370 9 C 3.325967 4.283853 3.675969 3.224217 3.119495 10 H 4.238983 5.251155 4.414276 4.054673 3.647524 11 H 3.459417 4.296341 4.060710 3.040191 3.059501 12 C 2.527179 3.451710 2.740858 3.017391 3.224243 13 C 1.562691 2.169908 2.170745 2.527186 3.325969 14 H 3.061176 3.971787 2.898892 3.749960 3.803567 15 H 2.169853 2.445973 2.503154 3.451673 4.283816 16 H 2.170790 2.503258 3.055023 2.740910 3.676000 6 7 8 9 10 6 H 0.000000 7 H 2.419564 0.000000 8 H 3.040361 1.822579 0.000000 9 C 3.803522 3.647544 3.059519 0.000000 10 H 4.689104 4.034930 3.376185 1.074005 0.000000 11 H 3.327996 3.376191 3.346312 1.072331 1.822526 12 C 3.749957 4.054728 3.040207 1.316034 2.093043 13 C 3.061188 4.239016 3.459406 2.493316 3.478341 14 H 4.613659 4.689172 3.328028 2.073430 2.419599 15 H 3.971763 5.251151 4.296286 3.320274 4.207984 16 H 2.898940 4.414341 4.060739 2.682496 3.742488 11 12 13 14 15 11 H 0.000000 12 C 2.090517 0.000000 13 C 2.743304 1.508144 0.000000 14 H 3.040380 1.076219 2.206024 0.000000 15 H 3.699534 2.141445 1.084761 2.427047 0.000000 16 H 2.536293 2.141581 1.084148 3.045003 1.752337 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7385464 3.1594431 2.1516019 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3707624118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.686004325 A.U. after 8 cycles Convg = 0.6767D-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 0.000430369 0.001077561 0.001445540 2 1 -0.000042143 0.000051695 0.000286461 3 1 -0.000179661 0.000209385 -0.000013227 4 6 0.001181640 -0.000711449 0.000097506 5 6 0.005815933 -0.000272130 -0.000093914 6 1 0.000058860 -0.000146391 -0.000006886 7 1 0.000503880 -0.000291061 0.000022158 8 1 0.000328494 0.000082313 0.000261403 9 6 -0.005823256 -0.000327808 0.000150457 10 1 -0.000511732 -0.000281241 -0.000017296 11 1 -0.000315094 0.000080845 -0.000286647 12 6 -0.001178730 -0.000660792 -0.000134419 13 6 -0.000420174 0.001079800 -0.001465792 14 1 -0.000063170 -0.000140926 0.000013051 15 1 0.000030356 0.000043546 -0.000284515 16 1 0.000184426 0.000206650 0.000026120 ------------------------------------------------------------------- Cartesian Forces: Max 0.005823256 RMS 0.001291444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000066449 Magnitude of corrector gradient = 0.0084441572 Magnitude of analytic gradient = 0.0089473858 Magnitude of difference = 0.0022317644 Angle between gradients (degrees)= 14.3699 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 0.741957 -1.188707 0.246612 2 1 0 1.219482 -2.103342 -0.087746 3 1 0 0.750115 -1.187282 1.330364 4 6 0 1.481070 0.012647 -0.285908 5 6 0 1.526148 1.176758 0.326832 6 1 0 1.935483 -0.099606 -1.255035 7 1 0 2.014435 2.028743 -0.106943 8 1 0 1.069458 1.328466 1.286057 9 6 0 -1.525006 1.178188 -0.326813 10 1 0 -2.012545 2.030635 0.106930 11 1 0 -1.068002 1.329495 -1.286005 12 6 0 -1.481093 0.014040 0.285876 13 6 0 -0.743085 -1.188024 -0.246600 14 1 0 -1.935711 -0.097787 1.254961 15 1 0 -1.221496 -2.102205 0.087775 16 1 0 -0.751217 -1.186633 -1.330341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084612 0.000000 3 H 1.083784 1.752287 0.000000 4 C 1.507686 2.141287 2.141603 0.000000 5 C 2.493354 3.320388 2.682907 1.316297 0.000000 6 H 2.205808 2.426969 3.045066 1.076243 2.073394 7 H 3.477957 4.207903 3.742616 2.093120 1.073529 8 H 2.742966 3.699615 2.536323 2.090904 1.073170 9 C 3.327180 4.284601 3.676664 3.224384 3.120384 10 H 4.239216 5.251063 4.414076 4.053633 3.646890 11 H 3.459221 4.295670 4.060186 3.038429 3.058462 12 C 2.527863 3.451957 2.740879 3.016844 3.224452 13 C 1.564802 2.171338 2.171741 2.527849 3.327226 14 H 3.062152 3.972449 2.899369 3.749781 3.803992 15 H 2.171372 2.447281 2.503669 3.451971 4.284658 16 H 2.171717 2.503608 3.055053 2.740842 3.676714 6 7 8 9 10 6 H 0.000000 7 H 2.419549 0.000000 8 H 3.040812 1.823134 0.000000 9 C 3.803859 3.646838 3.058623 0.000000 10 H 4.688262 4.032655 3.373740 1.073542 0.000000 11 H 3.326291 3.373508 3.344285 1.073218 1.823191 12 C 3.749709 4.053647 3.038649 1.316266 2.093112 13 C 3.062078 4.239223 3.459345 2.493350 3.477971 14 H 4.613699 4.688343 3.326590 2.073354 2.419517 15 H 3.972412 5.251085 4.295795 3.320388 4.207908 16 H 2.899251 4.414088 4.060310 2.682945 3.742660 11 12 13 14 15 11 H 0.000000 12 C 2.090904 0.000000 13 C 2.742962 1.507695 0.000000 14 H 3.040816 1.076247 2.205823 0.000000 15 H 3.699648 2.141291 1.084624 2.426956 0.000000 16 H 2.536379 2.141610 1.083773 3.045060 1.752281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7375179 3.1586432 2.1511138 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3445693257 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.686004871 A.U. after 8 cycles Convg = 0.7451D-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 -0.000604267 0.001037680 0.001001002 2 1 -0.000001729 -0.000021906 0.000262424 3 1 -0.000121082 0.000238663 0.000191488 4 6 0.001588484 -0.000270848 0.000298572 5 6 0.004976048 -0.000805961 0.000291374 6 1 0.000021137 -0.000171217 -0.000020079 7 1 0.000738836 -0.000048909 -0.000069186 8 1 0.000732526 0.000036728 -0.000201115 9 6 -0.004961056 -0.000756252 -0.000340715 10 1 -0.000733007 -0.000055717 0.000064379 11 1 -0.000752674 0.000035265 0.000231434 12 6 -0.001589100 -0.000303790 -0.000274724 13 6 0.000598622 0.001036782 -0.000988907 14 1 -0.000020987 -0.000175194 0.000017341 15 1 0.000008922 -0.000015465 -0.000263656 16 1 0.000119327 0.000240142 -0.000199634 ------------------------------------------------------------------- Cartesian Forces: Max 0.004976048 RMS 0.001152422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000029639 Magnitude of corrector gradient = 0.0084680496 Magnitude of analytic gradient = 0.0079842141 Magnitude of difference = 0.0014877323 Angle between gradients (degrees)= 9.8151 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 = 0.30976 NET REACTION COORDINATE UP TO THIS POINT = 6.57556 # 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 0.738192 -1.183076 0.251644 2 1 0 1.215409 -2.102183 -0.071498 3 1 0 0.739525 -1.172920 1.335819 4 6 0 1.488732 0.010101 -0.284826 5 6 0 1.552364 1.173714 0.326934 6 1 0 1.937721 -0.109421 -1.255748 7 1 0 2.055125 2.017881 -0.108279 8 1 0 1.104304 1.332444 1.288196 9 6 0 -1.551291 1.175198 -0.326976 10 1 0 -2.053148 2.019850 0.108297 11 1 0 -1.103217 1.333492 -1.288264 12 6 0 -1.488688 0.011507 0.284865 13 6 0 -0.739317 -1.182372 -0.251647 14 1 0 -1.937642 -0.107585 1.255852 15 1 0 -1.217296 -2.101045 0.071536 16 1 0 -0.740734 -1.172201 -1.335841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084857 0.000000 3 H 1.084224 1.752295 0.000000 4 C 1.508238 2.140551 2.141808 0.000000 5 C 2.494595 3.317196 2.680532 1.316166 0.000000 6 H 2.205410 2.428020 3.046789 1.076368 2.073600 7 H 3.479940 4.204926 3.741315 2.093597 1.074614 8 H 2.745234 3.695642 2.532228 2.090639 1.072370 9 C 3.337363 4.296641 3.677824 3.255913 3.171794 10 H 4.250984 5.263739 4.415837 4.091277 3.709914 11 H 3.477818 4.319769 4.069842 3.078384 3.112314 12 C 2.527277 3.450626 2.733552 3.031432 3.255839 13 C 1.560877 2.167824 2.169589 2.527311 3.337320 14 H 3.053720 3.960052 2.882457 3.758667 3.832069 15 H 2.167728 2.436907 2.507784 3.450583 4.296545 16 H 2.169666 2.507972 3.054331 2.733677 3.677830 6 7 8 9 10 6 H 0.000000 7 H 2.419893 0.000000 8 H 3.040593 1.823192 0.000000 9 C 3.832241 3.710011 3.112184 0.000000 10 H 4.724558 4.113978 3.440086 1.074597 0.000000 11 H 3.366059 3.440330 3.392829 1.072336 1.823140 12 C 3.758775 4.091296 3.078173 1.316223 2.093617 13 C 3.053846 4.251010 3.477694 2.494617 3.479934 14 H 4.618070 4.724473 3.365733 2.073678 2.419959 15 H 3.960099 5.263709 4.319599 3.317248 4.204971 16 H 2.882713 4.415921 4.069763 2.680502 3.741276 11 12 13 14 15 11 H 0.000000 12 C 2.090686 0.000000 13 C 2.745282 1.508228 0.000000 14 H 3.040641 1.076363 2.205381 0.000000 15 H 3.695689 2.140570 1.084837 2.428042 0.000000 16 H 2.532223 2.141795 1.084242 3.046780 1.752305 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7630315 3.1026422 2.1312342 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9446962439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.686797234 A.U. after 9 cycles Convg = 0.7421D-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 0.000725465 0.000935571 0.001532951 2 1 0.000059561 0.000061450 0.000297456 3 1 -0.000109541 0.000208535 -0.000052765 4 6 0.000910371 -0.000344554 0.000191702 5 6 0.005663507 -0.000231026 -0.000453625 6 1 0.000022090 -0.000113205 0.000057533 7 1 0.000077575 -0.000607211 0.000126675 8 1 0.000153757 0.000093096 0.000335313 9 6 -0.005665895 -0.000298493 0.000517729 10 1 -0.000087695 -0.000598172 -0.000121973 11 1 -0.000141542 0.000089652 -0.000357939 12 6 -0.000911140 -0.000284025 -0.000232889 13 6 -0.000709953 0.000934658 -0.001554194 14 1 -0.000025837 -0.000105163 -0.000056274 15 1 -0.000077717 0.000053796 -0.000296541 16 1 0.000116994 0.000205091 0.000066839 ------------------------------------------------------------------- Cartesian Forces: Max 0.005665895 RMS 0.001255842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000543061 Current lowest Hessian eigenvalue = 0.0006949538 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 0.740242 -1.183370 0.252588 2 1 0 1.218147 -2.102262 -0.070375 3 1 0 0.740602 -1.172698 1.336356 4 6 0 1.488484 0.010306 -0.284806 5 6 0 1.553199 1.173762 0.327028 6 1 0 1.937567 -0.109237 -1.255649 7 1 0 2.050730 2.018170 -0.109626 8 1 0 1.102086 1.332557 1.288053 9 6 0 -1.552084 1.175208 -0.327024 10 1 0 -2.048812 2.020110 0.109630 11 1 0 -1.100848 1.333563 -1.288083 12 6 0 -1.488478 0.011724 0.284794 13 6 0 -0.741362 -1.182680 -0.252580 14 1 0 -1.937674 -0.107370 1.255648 15 1 0 -1.220189 -2.101115 0.070392 16 1 0 -0.741686 -1.172036 -1.336331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084924 0.000000 3 H 1.083821 1.752435 0.000000 4 C 1.507820 2.140562 2.141726 0.000000 5 C 2.494496 3.317005 2.680472 1.316114 0.000000 6 H 2.205024 2.427877 3.046664 1.076338 2.073328 7 H 3.478281 4.203891 3.740179 2.092445 1.072954 8 H 2.744633 3.695508 2.531660 2.090821 1.073447 9 C 3.339700 4.299053 3.679118 3.256353 3.173416 10 H 4.249887 5.263019 4.413583 4.087463 3.706488 11 H 3.478251 4.320352 4.069393 3.076071 3.110962 12 C 2.529126 3.452665 2.734490 3.030965 3.256365 13 C 1.565358 2.172212 2.172794 2.529124 3.339727 14 H 3.055346 3.961962 2.883505 3.758378 3.832731 15 H 2.172266 2.442396 2.511837 3.452705 4.299112 16 H 2.172763 2.511755 3.056212 2.734465 3.679134 6 7 8 9 10 6 H 0.000000 7 H 2.419098 0.000000 8 H 3.040924 1.823046 0.000000 9 C 3.832729 3.706497 3.110925 0.000000 10 H 4.721158 4.105402 3.433595 1.072969 0.000000 11 H 3.363732 3.433641 3.389601 1.073464 1.823070 12 C 3.758375 4.087467 3.076061 1.316078 2.092432 13 C 3.055338 4.249901 3.478257 2.494484 3.478288 14 H 4.617804 4.721151 3.363715 2.073291 2.419066 15 H 3.961993 5.263063 4.320389 3.316985 4.203885 16 H 2.883479 4.413594 4.069382 2.680485 3.740210 11 12 13 14 15 11 H 0.000000 12 C 2.090803 0.000000 13 C 2.744627 1.507831 0.000000 14 H 3.040910 1.076345 2.205042 0.000000 15 H 3.695499 2.140569 1.084946 2.427888 0.000000 16 H 2.531669 2.141736 1.083803 3.046680 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): 4.7616257 3.1007324 2.1302335 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8967962706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.686801091 A.U. after 9 cycles Convg = 0.2682D-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 -0.001038780 0.000830071 0.000655914 2 1 -0.000126422 0.000101415 0.000274118 3 1 -0.000164898 0.000220715 0.000160145 4 6 0.001403296 -0.000456254 0.000270772 5 6 0.003952013 -0.000847308 0.000477146 6 1 -0.000044761 -0.000115776 -0.000014575 7 1 0.000886814 0.000269018 -0.000220543 8 1 0.000739907 -0.000008465 -0.000245181 9 6 -0.003956749 -0.000793041 -0.000509945 10 1 -0.000880916 0.000260883 0.000215550 11 1 -0.000743717 -0.000007622 0.000257059 12 6 -0.001401141 -0.000496637 -0.000245685 13 6 0.001026158 0.000826882 -0.000636442 14 1 0.000047913 -0.000118793 0.000010983 15 1 0.000138977 0.000112107 -0.000276819 16 1 0.000162306 0.000222806 -0.000172497 ------------------------------------------------------------------- Cartesian Forces: Max 0.003956749 RMS 0.000973012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000118890 Magnitude of corrector gradient = 0.0076931832 Magnitude of analytic gradient = 0.0067412237 Magnitude of difference = 0.0026458904 Angle between gradients (degrees)= 19.7387 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 0.739297 -1.183199 0.252233 2 1 0 1.216723 -2.102157 -0.070551 3 1 0 0.739975 -1.172509 1.336271 4 6 0 1.488479 0.010175 -0.284708 5 6 0 1.552499 1.173725 0.326959 6 1 0 1.936691 -0.109167 -1.255861 7 1 0 2.053629 2.018014 -0.109162 8 1 0 1.104473 1.332313 1.288240 9 6 0 -1.551386 1.175194 -0.326966 10 1 0 -2.051688 2.019964 0.109164 11 1 0 -1.103224 1.333342 -1.288265 12 6 0 -1.488471 0.011577 0.284707 13 6 0 -0.740423 -1.182510 -0.252226 14 1 0 -1.936790 -0.107322 1.255865 15 1 0 -1.218683 -2.101010 0.070586 16 1 0 -0.741102 -1.171832 -1.336269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084716 0.000000 3 H 1.084091 1.752336 0.000000 4 C 1.507886 2.140481 2.141628 0.000000 5 C 2.494388 3.316950 2.680246 1.316086 0.000000 6 H 2.204913 2.428028 3.046633 1.076232 2.073339 7 H 3.479344 4.204487 3.740909 2.093234 1.074317 8 H 2.744898 3.695200 2.531660 2.090377 1.072352 9 C 3.338371 4.297581 3.678098 3.255738 3.172022 10 H 4.250920 5.263714 4.414868 4.089886 3.708601 11 H 3.478649 4.320606 4.069995 3.078120 3.112442 12 C 2.528141 3.451399 2.733828 3.030918 3.255744 13 C 1.563347 2.170064 2.171405 2.528153 3.338381 14 H 3.053888 3.960226 2.882041 3.757610 3.831329 15 H 2.170037 2.439493 2.510063 3.451385 4.297565 16 H 2.171416 2.510104 3.055496 2.733853 3.678120 6 7 8 9 10 6 H 0.000000 7 H 2.419398 0.000000 8 H 3.040214 1.823134 0.000000 9 C 3.831332 3.708628 3.112421 0.000000 10 H 4.722674 4.111119 3.438667 1.074313 0.000000 11 H 3.364961 3.438719 3.392979 1.072359 1.823141 12 C 3.757614 4.089914 3.078113 1.316096 2.093238 13 C 3.053897 4.250947 3.478651 2.494396 3.479347 14 H 4.616559 4.722690 3.364948 2.073340 2.419395 15 H 3.960212 5.263714 4.320583 3.316964 4.204498 16 H 2.882064 4.414910 4.070004 2.680258 3.740918 11 12 13 14 15 11 H 0.000000 12 C 2.090388 0.000000 13 C 2.744906 1.507884 0.000000 14 H 3.040221 1.076232 2.204917 0.000000 15 H 3.695210 2.140480 1.084703 2.428035 0.000000 16 H 2.531666 2.141630 1.084096 3.046639 1.752340 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7625184 3.1021116 2.1309850 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9295683824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.686801705 A.U. after 8 cycles Convg = 0.7424D-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 -0.000322076 0.000952893 0.001186132 2 1 0.000027827 -0.000010168 0.000246600 3 1 -0.000148461 0.000194517 0.000009560 4 6 0.001052476 -0.000404621 0.000187729 5 6 0.005376862 -0.000286345 -0.000406168 6 1 0.000057554 -0.000123139 -0.000045555 7 1 0.000225525 -0.000442734 0.000091032 8 1 0.000214165 0.000117679 0.000381561 9 6 -0.005372048 -0.000295087 0.000405019 10 1 -0.000228149 -0.000440452 -0.000090565 11 1 -0.000215880 0.000117910 -0.000376220 12 6 -0.001054565 -0.000391391 -0.000192017 13 6 0.000329050 0.000957815 -0.001191163 14 1 -0.000056926 -0.000123889 0.000045783 15 1 -0.000034264 -0.000016432 -0.000245802 16 1 0.000148910 0.000193443 -0.000005924 ------------------------------------------------------------------- Cartesian Forces: Max 0.005376862 RMS 0.001180932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000067445 Magnitude of corrector gradient = 0.0073087913 Magnitude of analytic gradient = 0.0081817359 Magnitude of difference = 0.0020301293 Angle between gradients (degrees)= 13.6122 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002218693 Current lowest Hessian eigenvalue = 0.0000564964 Pt 22 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31277 NET REACTION COORDINATE UP TO THIS POINT = 6.88833 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738089 -1.178538 0.258822 2 1 0 1.217742 -2.101204 -0.052130 3 1 0 0.730708 -1.158095 1.342509 4 6 0 1.495196 0.008111 -0.283643 5 6 0 1.580830 1.171000 0.327600 6 1 0 1.938253 -0.118390 -1.256564 7 1 0 2.084371 2.008558 -0.113423 8 1 0 1.133214 1.337175 1.290259 9 6 0 -1.579712 1.172467 -0.327598 10 1 0 -2.082448 2.010527 0.113427 11 1 0 -1.132027 1.338189 -1.290320 12 6 0 -1.495195 0.009527 0.283632 13 6 0 -0.739207 -1.177856 -0.258811 14 1 0 -1.938345 -0.116530 1.256576 15 1 0 -1.219801 -2.100063 0.052127 16 1 0 -0.731774 -1.157436 -1.342488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085389 0.000000 3 H 1.083905 1.752619 0.000000 4 C 1.508514 2.140044 2.142160 0.000000 5 C 2.497053 3.314113 2.679073 1.316534 0.000000 6 H 2.204701 2.429270 3.048661 1.076512 2.073610 7 H 3.479745 4.200589 3.738962 2.092341 1.072175 8 H 2.747508 3.692100 2.528065 2.091556 1.074563 9 C 3.353106 4.314922 3.682231 3.288270 3.227742 10 H 4.259896 5.274941 4.411878 4.119087 3.764344 11 H 3.497298 4.345567 4.078359 3.112042 3.163101 12 C 2.529758 3.453686 2.727491 3.043722 3.288295 13 C 1.565359 2.173692 2.173768 2.529761 3.353144 14 H 3.047405 3.951269 2.866372 3.765238 3.860741 15 H 2.173768 2.439772 2.521285 3.453745 4.315006 16 H 2.173738 2.521177 3.057461 2.727462 3.682247 6 7 8 9 10 6 H 0.000000 7 H 2.419097 0.000000 8 H 3.041885 1.823671 0.000000 9 C 3.860748 3.764363 3.162999 0.000000 10 H 4.751338 4.172990 3.489817 1.072190 0.000000 11 H 3.398438 3.489942 3.433759 1.074579 1.823691 12 C 3.765254 4.119111 3.111990 1.316501 2.092329 13 C 3.047421 4.259925 3.497278 2.497037 3.479748 14 H 4.619945 4.751330 3.398363 2.073581 2.419076 15 H 3.951331 5.275010 4.345602 3.314088 4.200580 16 H 2.866364 4.411892 4.078311 2.679076 3.738984 11 12 13 14 15 11 H 0.000000 12 C 2.091545 0.000000 13 C 2.747508 1.508522 0.000000 14 H 3.041881 1.076519 2.204709 0.000000 15 H 3.692079 2.140048 1.085413 2.429281 0.000000 16 H 2.528056 2.142167 1.083895 3.048678 1.752618 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7828911 3.0448264 2.1093173 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4250742987 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.687481433 A.U. after 9 cycles Convg = 0.5745D-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 -0.001025190 0.000861255 0.000307885 2 1 -0.000382972 0.000288570 0.000272880 3 1 -0.000237089 0.000201641 0.000092145 4 6 0.001489981 -0.000161709 0.000643776 5 6 0.001987992 -0.001572105 0.000758979 6 1 -0.000142853 -0.000072541 0.000032109 7 1 0.001295889 0.000607688 -0.000347998 8 1 0.001218395 -0.000160564 -0.000754603 9 6 -0.002001539 -0.001523293 -0.000791140 10 1 -0.001289065 0.000600322 0.000343571 11 1 -0.001218734 -0.000159428 0.000767486 12 6 -0.001483153 -0.000197954 -0.000618418 13 6 0.001008808 0.000858941 -0.000297105 14 1 0.000145563 -0.000073788 -0.000035764 15 1 0.000398918 0.000299518 -0.000274027 16 1 0.000235050 0.000203448 -0.000099778 ------------------------------------------------------------------- Cartesian Forces: Max 0.002001539 RMS 0.000820946 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 0.736388 -1.177550 0.257808 2 1 0 1.212807 -2.100678 -0.053192 3 1 0 0.728223 -1.157512 1.341749 4 6 0 1.495468 0.007801 -0.283299 5 6 0 1.578353 1.170467 0.327100 6 1 0 1.936909 -0.118265 -1.256724 7 1 0 2.093011 2.006939 -0.111578 8 1 0 1.140624 1.335866 1.290869 9 6 0 -1.577256 1.171954 -0.327112 10 1 0 -2.091087 2.008928 0.111567 11 1 0 -1.139357 1.336893 -1.290928 12 6 0 -1.495452 0.009209 0.283304 13 6 0 -0.737509 -1.176863 -0.257800 14 1 0 -1.936980 -0.116397 1.256746 15 1 0 -1.214764 -2.099533 0.053223 16 1 0 -0.729323 -1.156843 -1.341742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084371 0.000000 3 H 1.084157 1.752211 0.000000 4 C 1.507998 2.139750 2.141821 0.000000 5 C 2.495374 3.313402 2.678006 1.315769 0.000000 6 H 2.203893 2.429562 3.048444 1.076252 2.073135 7 H 3.481069 4.201271 3.740127 2.093584 1.075637 8 H 2.747341 3.690738 2.527765 2.089899 1.071361 9 C 3.348918 4.309246 3.677872 3.286154 3.222711 10 H 4.262587 5.275578 4.414544 4.125992 3.770181 11 H 3.498489 4.345291 4.079326 3.118350 3.167280 12 C 2.527876 3.449568 2.725119 3.044116 3.286140 13 C 1.561481 2.167724 2.169632 2.527897 3.348922 14 H 3.044802 3.946450 2.862596 3.764155 3.857179 15 H 2.167694 2.429902 2.514538 3.449559 4.309223 16 H 2.169631 2.514568 3.053779 2.725141 3.677876 6 7 8 9 10 6 H 0.000000 7 H 2.419135 0.000000 8 H 3.039538 1.823249 0.000000 9 C 3.857227 3.770214 3.167271 0.000000 10 H 4.756251 4.190045 3.505385 1.075634 0.000000 11 H 3.403244 3.505428 3.444414 1.071401 1.823297 12 C 3.764178 4.126005 3.118350 1.315779 2.093598 13 C 3.044830 4.262606 3.498509 2.495380 3.481073 14 H 4.617851 4.756227 3.403216 2.073128 2.419131 15 H 3.946445 5.275570 4.345294 3.313409 4.201285 16 H 2.862633 4.414565 4.079331 2.678014 3.740135 11 12 13 14 15 11 H 0.000000 12 C 2.089917 0.000000 13 C 2.747327 1.507991 0.000000 14 H 3.039556 1.076250 2.203899 0.000000 15 H 3.690725 2.139746 1.084356 2.429587 0.000000 16 H 2.527732 2.141823 1.084158 3.048459 1.752211 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7890224 3.0483077 2.1117853 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5526539435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.687477457 A.U. after 9 cycles Convg = 0.8208D-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 -0.000157447 0.001124774 0.001507458 2 1 0.000287702 -0.000215754 0.000174633 3 1 0.000013910 0.000151137 0.000011966 4 6 0.000542859 -0.000670875 -0.000009991 5 6 0.006268787 0.000570935 -0.001212369 6 1 0.000095146 -0.000082812 -0.000051768 7 1 -0.000536086 -0.001095011 0.000376069 8 1 -0.000394254 0.000215225 0.001051554 9 6 -0.006248368 0.000563619 0.001188680 10 1 0.000533812 -0.001094132 -0.000376861 11 1 0.000379445 0.000214277 -0.001024946 12 6 -0.000548861 -0.000653659 0.000006176 13 6 0.000169697 0.001130991 -0.001509725 14 1 -0.000095613 -0.000086046 0.000052999 15 1 -0.000295586 -0.000223430 -0.000173170 16 1 -0.000015142 0.000150761 -0.000010704 ------------------------------------------------------------------- Cartesian Forces: Max 0.006268787 RMS 0.001419363 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000523330 Magnitude of corrector gradient = 0.0064528094 Magnitude of analytic gradient = 0.0098336356 Magnitude of difference = 0.0054644960 Angle between gradients (degrees)= 31.2654 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 0.736643 -1.177833 0.258453 2 1 0 1.215376 -2.101034 -0.051590 3 1 0 0.729073 -1.156846 1.342289 4 6 0 1.494809 0.007845 -0.283572 5 6 0 1.579344 1.170636 0.327196 6 1 0 1.937069 -0.118454 -1.256775 7 1 0 2.087754 2.006894 -0.112697 8 1 0 1.136614 1.336647 1.291112 9 6 0 -1.578244 1.172119 -0.327221 10 1 0 -2.085817 2.008875 0.112685 11 1 0 -1.135496 1.337673 -1.291162 12 6 0 -1.494792 0.009256 0.283584 13 6 0 -0.737757 -1.177143 -0.258442 14 1 0 -1.937104 -0.116613 1.256820 15 1 0 -1.217345 -2.099894 0.051613 16 1 0 -0.730191 -1.156168 -1.342284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085178 0.000000 3 H 1.084065 1.752392 0.000000 4 C 1.508125 2.139922 2.141560 0.000000 5 C 2.496032 3.313574 2.677788 1.316156 0.000000 6 H 2.204364 2.429802 3.048384 1.076415 2.073326 7 H 3.479331 4.199982 3.737947 2.092123 1.072993 8 H 2.747539 3.691436 2.527096 2.091327 1.073640 9 C 3.350222 4.312054 3.679001 3.286502 3.224689 10 H 4.259417 5.274108 4.411045 4.120925 3.765908 11 H 3.497711 4.346014 4.078517 3.114833 3.165017 12 C 2.527669 3.451184 2.725110 3.042923 3.286490 13 C 1.562381 2.170505 2.171253 2.527682 3.350222 14 H 3.044971 3.948163 2.863196 3.763818 3.858318 15 H 2.170495 2.434910 2.518676 3.451187 4.312051 16 H 2.171274 2.518709 3.055550 2.725147 3.679012 6 7 8 9 10 6 H 0.000000 7 H 2.418414 0.000000 8 H 3.041344 1.823342 0.000000 9 C 3.858377 3.765954 3.164889 0.000000 10 H 4.752321 4.179652 3.496375 1.072990 0.000000 11 H 3.400315 3.496566 3.439567 1.073600 1.823296 12 C 3.763866 4.120950 3.114703 1.316168 2.092127 13 C 3.045026 4.259442 3.497645 2.496033 3.479326 14 H 4.618157 4.752298 3.400130 2.073354 2.418442 15 H 3.948204 5.274124 4.345951 3.313583 4.199995 16 H 2.863292 4.411084 4.078463 2.677773 3.737934 11 12 13 14 15 11 H 0.000000 12 C 2.091318 0.000000 13 C 2.747545 1.508123 0.000000 14 H 3.041337 1.076415 2.204354 0.000000 15 H 3.691424 2.139930 1.085177 2.429810 0.000000 16 H 2.527079 2.141559 1.084071 3.048386 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): 4.7869383 3.0481545 2.1116029 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5238736683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.687494428 A.U. after 9 cycles Convg = 0.4222D-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 -0.000084208 0.000756220 0.001001531 2 1 -0.000158307 0.000195001 0.000245048 3 1 -0.000167740 0.000159725 0.000041126 4 6 0.001112495 -0.000333637 0.000336981 5 6 0.003623840 -0.000920326 0.000421337 6 1 -0.000054556 -0.000084202 -0.000000779 7 1 0.000716191 0.000290123 -0.000222012 8 1 0.000615373 -0.000064965 -0.000315865 9 6 -0.003643333 -0.000935758 -0.000387556 10 1 -0.000718121 0.000292213 0.000224103 11 1 -0.000597640 -0.000061927 0.000290738 12 6 -0.001109347 -0.000320717 -0.000344948 13 6 0.000083591 0.000754631 -0.001008170 14 1 0.000054848 -0.000080291 0.000000274 15 1 0.000156897 0.000194975 -0.000244875 16 1 0.000170016 0.000158935 -0.000036933 ------------------------------------------------------------------- Cartesian Forces: Max 0.003643333 RMS 0.000879730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000097685 Magnitude of corrector gradient = 0.0075306657 Magnitude of analytic gradient = 0.0060949477 Magnitude of difference = 0.0023625026 Angle between gradients (degrees)= 15.9184 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001254024 Current lowest Hessian eigenvalue = 0.0006278461 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 0.737683 -1.178203 0.258508 2 1 0 1.216006 -2.100667 -0.052796 3 1 0 0.730299 -1.158203 1.342227 4 6 0 1.494875 0.008079 -0.283499 5 6 0 1.579715 1.170733 0.327403 6 1 0 1.936282 -0.117864 -1.257024 7 1 0 2.086749 2.008053 -0.112936 8 1 0 1.136557 1.335961 1.290719 9 6 0 -1.578622 1.172212 -0.327410 10 1 0 -2.084830 2.010025 0.112947 11 1 0 -1.135341 1.337012 -1.290765 12 6 0 -1.494864 0.009490 0.283504 13 6 0 -0.738803 -1.177513 -0.258504 14 1 0 -1.936333 -0.116013 1.257056 15 1 0 -1.217989 -2.099526 0.052812 16 1 0 -0.731406 -1.157525 -1.342221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084731 0.000000 3 H 1.083929 1.752210 0.000000 4 C 1.508104 2.139580 2.141909 0.000000 5 C 2.496250 3.313441 2.678678 1.316116 0.000000 6 H 2.204040 2.429088 3.048410 1.076314 2.073169 7 H 3.479968 4.200404 3.739336 2.092678 1.073353 8 H 2.746923 3.690767 2.527559 2.090413 1.073158 9 C 3.351570 4.312435 3.680983 3.286871 3.225504 10 H 4.260583 5.274540 4.412906 4.120587 3.765540 11 H 3.497824 4.345001 4.079136 3.114270 3.165066 12 C 2.528933 3.451764 2.726857 3.043030 3.286859 13 C 1.564389 2.171592 2.172779 2.528947 3.351577 14 H 3.045605 3.948646 2.864321 3.763230 3.857793 15 H 2.171589 2.436285 2.518830 3.451772 4.312440 16 H 2.172783 2.518839 3.056606 2.726876 3.680993 6 7 8 9 10 6 H 0.000000 7 H 2.418904 0.000000 8 H 3.040421 1.823409 0.000000 9 C 3.857853 3.765578 3.165020 0.000000 10 H 4.751217 4.177690 3.495546 1.073355 0.000000 11 H 3.398921 3.495631 3.438834 1.073178 1.823427 12 C 3.763270 4.120603 3.114223 1.316113 2.092675 13 C 3.045649 4.260606 3.497802 2.496247 3.479965 14 H 4.617114 4.751181 3.398826 2.073165 2.418899 15 H 3.948680 5.274558 4.344982 3.313441 4.200409 16 H 2.864387 4.412938 4.079110 2.678673 3.739337 11 12 13 14 15 11 H 0.000000 12 C 2.090429 0.000000 13 C 2.746933 1.508103 0.000000 14 H 3.040438 1.076313 2.204037 0.000000 15 H 3.690775 2.139586 1.084732 2.429104 0.000000 16 H 2.527553 2.141908 1.083927 3.048415 1.752211 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7853377 3.0469771 2.1107320 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4917061480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.687491616 A.U. after 8 cycles Convg = 0.3723D-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 -0.000954508 0.001045968 0.000654647 2 1 -0.000052443 -0.000067416 0.000184068 3 1 -0.000191331 0.000193330 0.000104311 4 6 0.001168965 -0.000404954 0.000281603 5 6 0.003599760 -0.000753758 0.000045690 6 1 -0.000004399 -0.000097563 -0.000068209 7 1 0.000646290 0.000027429 -0.000099926 8 1 0.000563384 0.000054264 0.000060460 9 6 -0.003595266 -0.000743204 -0.000059342 10 1 -0.000646283 0.000027229 0.000098620 11 1 -0.000569608 0.000052097 -0.000047041 12 6 -0.001167184 -0.000407058 -0.000280017 13 6 0.000955876 0.001045146 -0.000653913 14 1 0.000003043 -0.000097944 0.000068434 15 1 0.000052059 -0.000066635 -0.000184265 16 1 0.000191646 0.000193069 -0.000105118 ------------------------------------------------------------------- Cartesian Forces: Max 0.003599760 RMS 0.000876599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000010039 Magnitude of corrector gradient = 0.0060221206 Magnitude of analytic gradient = 0.0060732591 Magnitude of difference = 0.0010165327 Angle between gradients (degrees)= 9.6298 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 0.736335 -1.177690 0.257689 2 1 0 1.213819 -2.100483 -0.053842 3 1 0 0.729023 -1.158237 1.341502 4 6 0 1.495226 0.007955 -0.283402 5 6 0 1.578964 1.170415 0.327454 6 1 0 1.936810 -0.117569 -1.256900 7 1 0 2.089830 2.007467 -0.111400 8 1 0 1.137834 1.335480 1.291280 9 6 0 -1.577855 1.171896 -0.327457 10 1 0 -2.087923 2.009445 0.111390 11 1 0 -1.136566 1.336514 -1.291305 12 6 0 -1.495219 0.009368 0.283397 13 6 0 -0.737452 -1.177004 -0.257680 14 1 0 -1.936933 -0.115712 1.256896 15 1 0 -1.215824 -2.099337 0.053863 16 1 0 -0.730103 -1.157578 -1.341487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084706 0.000000 3 H 1.084012 1.752095 0.000000 4 C 1.508128 2.139486 2.141818 0.000000 5 C 2.495694 3.313229 2.678304 1.315853 0.000000 6 H 2.204309 2.429406 3.048513 1.076313 2.072953 7 H 3.480431 4.200709 3.739573 2.093128 1.074353 8 H 2.746914 3.690659 2.527503 2.090377 1.072755 9 C 3.349392 4.310077 3.679216 3.286415 3.224037 10 H 4.260947 5.274496 4.413906 4.123201 3.767853 11 H 3.496908 4.343797 4.078710 3.115649 3.165766 12 C 2.527766 3.450230 2.725828 3.043686 3.286422 13 C 1.561300 2.168368 2.169858 2.527774 3.349409 14 H 3.045091 3.947732 2.863798 3.763978 3.857397 15 H 2.168388 2.432029 2.515177 3.450250 4.310101 16 H 2.169841 2.515140 3.054092 2.725821 3.679226 6 7 8 9 10 6 H 0.000000 7 H 2.418959 0.000000 8 H 3.040219 1.823561 0.000000 9 C 3.857389 3.767860 3.165760 0.000000 10 H 4.753407 4.183689 3.500269 1.074358 0.000000 11 H 3.400174 3.500283 3.441315 1.072771 1.823587 12 C 3.763967 4.123207 3.115665 1.315842 2.093130 13 C 3.045081 4.260959 3.496935 2.495691 3.480437 14 H 4.617906 4.753414 3.400196 2.072932 2.418941 15 H 3.947734 5.274514 4.343832 3.313221 4.200709 16 H 2.863773 4.413915 4.078724 2.678318 3.739594 11 12 13 14 15 11 H 0.000000 12 C 2.090367 0.000000 13 C 2.746897 1.508129 0.000000 14 H 3.040210 1.076316 2.204322 0.000000 15 H 3.690641 2.139483 1.084711 2.429415 0.000000 16 H 2.527494 2.141825 1.084006 3.048527 1.752095 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7883587 3.0482886 2.1117552 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5472700049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.687488851 A.U. after 8 cycles Convg = 0.8821D-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 0.000143842 0.000949383 0.001271312 2 1 0.000085049 -0.000079998 0.000221863 3 1 -0.000050668 0.000192760 0.000101564 4 6 0.000782794 -0.000527868 0.000047714 5 6 0.004734473 -0.000011345 -0.000121724 6 1 0.000042257 -0.000141824 -0.000033684 7 1 0.000116011 -0.000472236 0.000089375 8 1 0.000244001 0.000086026 0.000229576 9 6 -0.004730244 0.000007595 0.000102143 10 1 -0.000114293 -0.000475538 -0.000091791 11 1 -0.000249191 0.000087853 -0.000218678 12 6 -0.000786964 -0.000536696 -0.000037538 13 6 -0.000144921 0.000950644 -0.001263951 14 1 -0.000039714 -0.000144819 0.000032103 15 1 -0.000081162 -0.000077842 -0.000222401 16 1 0.000048731 0.000193906 -0.000105884 ------------------------------------------------------------------- Cartesian Forces: Max 0.004734473 RMS 0.001047627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000056964 Magnitude of corrector gradient = 0.0062422532 Magnitude of analytic gradient = 0.0072581706 Magnitude of difference = 0.0019366290 Angle between gradients (degrees)= 14.0699 Pt 23 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737340 -1.178056 0.258487 2 1 0 1.215997 -2.100899 -0.052470 3 1 0 0.730201 -1.157811 1.342305 4 6 0 1.494802 0.008001 -0.283600 5 6 0 1.579558 1.170684 0.327455 6 1 0 1.936450 -0.117896 -1.257135 7 1 0 2.085957 2.007912 -0.112929 8 1 0 1.136481 1.336027 1.291052 9 6 0 -1.578467 1.172171 -0.327484 10 1 0 -2.084020 2.009887 0.112921 11 1 0 -1.135360 1.337073 -1.291099 12 6 0 -1.494783 0.009407 0.283619 13 6 0 -0.738456 -1.177363 -0.258478 14 1 0 -1.936466 -0.116068 1.257189 15 1 0 -1.217936 -2.099759 0.052499 16 1 0 -0.731337 -1.157122 -1.342307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085102 0.000000 3 H 1.084031 1.752373 0.000000 4 C 1.508090 2.139769 2.141798 0.000000 5 C 2.496130 3.313575 2.678286 1.316209 0.000000 6 H 2.204294 2.429521 3.048532 1.076417 2.073339 7 H 3.479527 4.200335 3.738660 2.092424 1.072999 8 H 2.747020 3.691048 2.527235 2.090831 1.073394 9 C 3.351103 4.312499 3.680619 3.286670 3.225224 10 H 4.259606 5.274090 4.411976 4.119799 3.764584 11 H 3.497727 4.345427 4.079164 3.114360 3.165152 12 C 2.528452 3.451764 2.726493 3.042919 3.286649 13 C 1.563722 2.171461 2.172519 2.528469 3.351094 14 H 3.045401 3.948770 2.864190 3.763379 3.857793 15 H 2.171422 2.436196 2.519147 3.451748 4.312468 16 H 2.172554 2.519227 3.056670 2.726548 3.680628 6 7 8 9 10 6 H 0.000000 7 H 2.418805 0.000000 8 H 3.040904 1.823210 0.000000 9 C 3.857870 3.764638 3.165036 0.000000 10 H 4.750651 4.176089 3.494811 1.072991 0.000000 11 H 3.399133 3.494996 3.439297 1.073354 1.823159 12 C 3.763441 4.119827 3.114224 1.316234 2.092429 13 C 3.045473 4.259632 3.497651 2.496136 3.479518 14 H 4.617500 4.750621 3.398931 2.073381 2.418843 15 H 3.948807 5.274091 4.345333 3.313593 4.200351 16 H 2.864320 4.412023 4.079106 2.678264 3.738634 11 12 13 14 15 11 H 0.000000 12 C 2.090842 0.000000 13 C 2.747040 1.508086 0.000000 14 H 3.040914 1.076414 2.204274 0.000000 15 H 3.691055 2.139776 1.085091 2.429526 0.000000 16 H 2.527224 2.141792 1.084041 3.048525 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): 4.7856285 3.0475423 2.1111511 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5008204582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.687489064 A.U. after 9 cycles Convg = 0.4177D-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 -0.000548068 0.000792406 0.000725492 2 1 -0.000172546 0.000139318 0.000239371 3 1 -0.000218550 0.000190371 0.000039401 4 6 0.001198345 -0.000272508 0.000336553 5 6 0.003416059 -0.000979662 0.000193970 6 1 -0.000062318 -0.000089647 -0.000004868 7 1 0.000805925 0.000227522 -0.000194925 8 1 0.000613574 -0.000007742 -0.000105729 9 6 -0.003430779 -0.001011282 -0.000151285 10 1 -0.000810490 0.000233102 0.000198577 11 1 -0.000597389 -0.000007019 0.000081030 12 6 -0.001194981 -0.000245609 -0.000355592 13 6 0.000554140 0.000792610 -0.000738146 14 1 0.000060264 -0.000084304 0.000006302 15 1 0.000164718 0.000134248 -0.000238486 16 1 0.000222095 0.000188195 -0.000031664 ------------------------------------------------------------------- Cartesian Forces: Max 0.003430779 RMS 0.000845323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000062259 Magnitude of corrector gradient = 0.0066112857 Magnitude of analytic gradient = 0.0058565703 Magnitude of difference = 0.0019109145 Angle between gradients (degrees)= 16.2190 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0003264525 Current lowest Hessian eigenvalue = 0.0000466362 Pt 23 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737025 -1.177787 0.258063 2 1 0 1.214336 -2.100612 -0.053390 3 1 0 0.729285 -1.158092 1.341817 4 6 0 1.495052 0.007931 -0.283415 5 6 0 1.578881 1.170517 0.327315 6 1 0 1.936206 -0.117637 -1.257102 7 1 0 2.089011 2.007621 -0.112193 8 1 0 1.138171 1.335605 1.291288 9 6 0 -1.577778 1.171990 -0.327313 10 1 0 -2.087123 2.009591 0.112184 11 1 0 -1.136848 1.336648 -1.291317 12 6 0 -1.495045 0.009347 0.283406 13 6 0 -0.738141 -1.177099 -0.258055 14 1 0 -1.936318 -0.115771 1.257100 15 1 0 -1.216357 -2.099469 0.053405 16 1 0 -0.730362 -1.157434 -1.341798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084636 0.000000 3 H 1.083960 1.752204 0.000000 4 C 1.507889 2.139548 2.141818 0.000000 5 C 2.495606 3.313324 2.678329 1.315912 0.000000 6 H 2.204014 2.429446 3.048538 1.076314 2.073017 7 H 3.480198 4.200725 3.739617 2.093052 1.074310 8 H 2.746927 3.690738 2.527501 2.090399 1.072718 9 C 3.349989 4.310552 3.679377 3.286220 3.223823 10 H 4.261041 5.274545 4.413431 4.122514 3.766950 11 H 3.497764 4.344570 4.079163 3.115807 3.165873 12 C 2.528253 3.450523 2.725948 3.043348 3.286223 13 C 1.562848 2.169547 2.171011 2.528259 3.350008 14 H 3.045114 3.947607 2.863399 3.763348 3.856898 15 H 2.169581 2.433038 2.516290 3.450553 4.310590 16 H 2.170989 2.516234 3.054891 2.725934 3.679388 6 7 8 9 10 6 H 0.000000 7 H 2.418862 0.000000 8 H 3.040241 1.823585 0.000000 9 C 3.856907 3.766948 3.165914 0.000000 10 H 4.752602 4.182158 3.499580 1.074321 0.000000 11 H 3.399967 3.499530 3.441737 1.072769 1.823647 12 C 3.763346 4.122506 3.115864 1.315888 2.093048 13 C 3.045109 4.261046 3.497812 2.495597 3.480205 14 H 4.617105 4.752582 3.400021 2.072980 2.418831 15 H 3.947624 5.274568 4.344638 3.313309 4.200722 16 H 2.863378 4.413431 4.079191 2.678340 3.739641 11 12 13 14 15 11 H 0.000000 12 C 2.090403 0.000000 13 C 2.746911 1.507892 0.000000 14 H 3.040247 1.076316 2.204028 0.000000 15 H 3.690731 2.139550 1.084649 2.429462 0.000000 16 H 2.527493 2.141823 1.083949 3.048551 1.752202 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7875297 3.0482037 2.1116409 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5333391745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.687487922 A.U. after 8 cycles Convg = 0.7160D-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 -0.000517153 0.000938493 0.001033080 2 1 0.000093205 -0.000101294 0.000205993 3 1 -0.000068390 0.000189290 0.000114258 4 6 0.000889162 -0.000463817 0.000078780 5 6 0.004683755 -0.000093203 -0.000211660 6 1 0.000036868 -0.000122294 -0.000038208 7 1 0.000141974 -0.000444361 0.000100093 8 1 0.000245983 0.000091314 0.000257129 9 6 -0.004668031 -0.000051850 0.000163098 10 1 -0.000137589 -0.000450404 -0.000104945 11 1 -0.000265425 0.000089491 -0.000223829 12 6 -0.000891223 -0.000487766 -0.000061067 13 6 0.000512892 0.000937314 -0.001020569 14 1 -0.000036574 -0.000127145 0.000036975 15 1 -0.000085716 -0.000094821 -0.000207126 16 1 0.000066264 0.000191053 -0.000122001 ------------------------------------------------------------------- Cartesian Forces: Max 0.004683755 RMS 0.001033279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000047224 Magnitude of corrector gradient = 0.0062480824 Magnitude of analytic gradient = 0.0071587657 Magnitude of difference = 0.0016346979 Angle between gradients (degrees)= 11.6501 Pt 23 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: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30691 NET REACTION COORDINATE UP TO THIS POINT = 7.19524 # OF POINTS ALONG THE PATH = 23 # 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 0.734887 -1.172880 0.264986 2 1 0 1.214838 -2.099690 -0.033731 3 1 0 0.720151 -1.142689 1.348815 4 6 0 1.501211 0.005750 -0.282349 5 6 0 1.606639 1.167622 0.327851 6 1 0 1.935145 -0.126768 -1.258668 7 1 0 2.119791 1.998056 -0.116954 8 1 0 1.170551 1.339561 1.293888 9 6 0 -1.605605 1.169150 -0.327926 10 1 0 -2.117816 2.000078 0.116954 11 1 0 -1.169734 1.340627 -1.293993 12 6 0 -1.501145 0.007170 0.282422 13 6 0 -0.735996 -1.172162 -0.264990 14 1 0 -1.934943 -0.124951 1.258848 15 1 0 -1.216675 -2.098538 0.033767 16 1 0 -0.721357 -1.141940 -1.348850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085615 0.000000 3 H 1.084350 1.752712 0.000000 4 C 1.508641 2.139322 2.142351 0.000000 5 C 2.498370 3.310525 2.676895 1.316589 0.000000 6 H 2.203744 2.431405 3.050782 1.076595 2.073742 7 H 3.481188 4.197307 3.737880 2.092672 1.072752 8 H 2.749691 3.686866 2.523379 2.091151 1.073761 9 C 3.363711 4.327443 3.683096 3.317813 3.278499 10 H 4.269367 5.285583 4.410048 4.151403 3.822176 11 H 3.517914 4.371525 4.089372 3.152660 3.220025 12 C 2.528372 3.451866 2.719104 3.055014 3.317685 13 C 1.563449 2.172451 2.173844 2.528413 3.363627 14 H 3.035443 3.935922 2.844892 3.768226 3.883337 15 H 2.172303 2.432450 2.528694 3.451791 4.327284 16 H 2.173953 2.528967 3.058651 2.719269 3.683065 6 7 8 9 10 6 H 0.000000 7 H 2.419190 0.000000 8 H 3.041425 1.823498 0.000000 9 C 3.883632 3.822325 3.219684 0.000000 10 H 4.779362 4.244058 3.554549 1.072716 0.000000 11 H 3.434352 3.555082 3.489136 1.073627 1.823324 12 C 3.768420 4.151422 3.152188 1.316676 2.092689 13 C 3.035661 4.269392 3.517638 2.498384 3.481152 14 H 4.616868 4.779211 3.433674 2.073888 2.419321 15 H 3.936017 5.285527 4.371187 3.310570 4.197336 16 H 2.845296 4.410131 4.089160 2.676812 3.737775 11 12 13 14 15 11 H 0.000000 12 C 2.091179 0.000000 13 C 2.749743 1.508621 0.000000 14 H 3.041458 1.076589 2.203681 0.000000 15 H 3.686869 2.139336 1.085578 2.431415 0.000000 16 H 2.523329 2.142329 1.084381 3.050763 1.752726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8086921 2.9938741 2.0912537 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0598001159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.688090872 A.U. after 9 cycles Convg = 0.7285D-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 -0.000316654 0.000729533 0.000450684 2 1 -0.000388947 0.000367198 0.000253166 3 1 -0.000342567 0.000167052 -0.000198031 4 6 0.001168851 0.000055154 0.000611648 5 6 0.002301871 -0.001505617 0.000035871 6 1 -0.000127359 -0.000028810 0.000063125 7 1 0.000940627 0.000288324 -0.000228383 8 1 0.000730863 -0.000063914 -0.000198976 9 6 -0.002339130 -0.001626544 0.000110907 10 1 -0.000958299 0.000308744 0.000242524 11 1 -0.000679746 -0.000061646 0.000113178 12 6 -0.001165750 0.000146241 -0.000676919 13 6 0.000340135 0.000724699 -0.000486699 14 1 0.000122632 -0.000011095 -0.000061339 15 1 0.000360708 0.000349941 -0.000251855 16 1 0.000352764 0.000160740 0.000221099 ------------------------------------------------------------------- Cartesian Forces: Max 0.002339130 RMS 0.000725006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000818806 Current lowest Hessian eigenvalue = 0.0005532383 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 0.734300 -1.172027 0.264076 2 1 0 1.211127 -2.098964 -0.035133 3 1 0 0.717166 -1.142561 1.347411 4 6 0 1.501692 0.005670 -0.281925 5 6 0 1.605174 1.166971 0.327514 6 1 0 1.935097 -0.126195 -1.258311 7 1 0 2.125741 1.996516 -0.115632 8 1 0 1.174218 1.338756 1.294509 9 6 0 -1.604079 1.168439 -0.327482 10 1 0 -2.123929 1.998506 0.115629 11 1 0 -1.172764 1.339804 -1.294556 12 6 0 -1.501687 0.007120 0.281891 13 6 0 -0.735407 -1.171340 -0.264067 14 1 0 -1.935258 -0.124245 1.258276 15 1 0 -1.213281 -2.097809 0.035113 16 1 0 -0.718146 -1.141930 -1.347364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084482 0.000000 3 H 1.083872 1.752179 0.000000 4 C 1.507972 2.138883 2.142114 0.000000 5 C 2.496670 3.309550 2.676320 1.315578 0.000000 6 H 2.203030 2.431484 3.050598 1.076364 2.072672 7 H 3.481372 4.197136 3.738768 2.092978 1.074947 8 H 2.749428 3.686086 2.523614 2.090335 1.072526 9 C 3.360913 4.322820 3.678881 3.316612 3.275412 10 H 4.271274 5.285318 4.410828 4.156268 3.826559 11 H 3.517886 4.369692 4.088272 3.155637 3.221478 12 C 2.527913 3.448979 2.716691 3.055843 3.316613 13 C 1.561721 2.168384 2.169714 2.527900 3.360950 14 H 3.035263 3.933467 2.842581 3.768517 3.881780 15 H 2.168540 2.425426 2.522152 3.449089 4.322960 16 H 2.169618 2.521895 3.053184 2.716583 3.678866 6 7 8 9 10 6 H 0.000000 7 H 2.418256 0.000000 8 H 3.040051 1.823881 0.000000 9 C 3.881789 3.826505 3.221613 0.000000 10 H 4.783069 4.255958 3.564098 1.074989 0.000000 11 H 3.436461 3.563883 3.494507 1.072675 1.824068 12 C 3.768485 4.156194 3.155807 1.315478 2.092951 13 C 3.035200 4.271242 3.518011 2.496634 3.481391 14 H 4.616586 4.782987 3.436644 2.072521 2.418121 15 H 3.933509 5.285384 4.369921 3.309468 4.197089 16 H 2.842419 4.410748 4.088317 2.676349 3.738838 11 12 13 14 15 11 H 0.000000 12 C 2.090317 0.000000 13 C 2.749370 1.507987 0.000000 14 H 3.040032 1.076368 2.203084 0.000000 15 H 3.686034 2.138879 1.084536 2.431529 0.000000 16 H 2.523583 2.142131 1.083834 3.050640 1.752172 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8150092 2.9954513 2.0927175 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1608352032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.688091109 A.U. after 9 cycles Convg = 0.6227D-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 -0.000521560 0.001002839 0.001094446 2 1 0.000231530 -0.000210686 0.000161540 3 1 0.000102732 0.000160490 0.000208935 4 6 0.000533640 -0.000756592 -0.000086688 5 6 0.004801354 0.000554017 -0.000387695 6 1 0.000046555 -0.000104153 -0.000040514 7 1 -0.000246873 -0.000754597 0.000262048 8 1 -0.000000942 0.000094223 0.000437667 9 6 -0.004765027 0.000704890 0.000228271 10 1 0.000265091 -0.000776925 -0.000278803 11 1 -0.000053887 0.000089223 -0.000341772 12 6 -0.000533570 -0.000861116 0.000155536 13 6 0.000494701 0.000997788 -0.001049890 14 1 -0.000044270 -0.000122231 0.000038631 15 1 -0.000198021 -0.000184529 -0.000165398 16 1 -0.000111452 0.000167358 -0.000236315 ------------------------------------------------------------------- Cartesian Forces: Max 0.004801354 RMS 0.001077330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000201722 Magnitude of corrector gradient = 0.0055211132 Magnitude of analytic gradient = 0.0074639590 Magnitude of difference = 0.0034556080 Angle between gradients (degrees)= 25.7216 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 0.734163 -1.172277 0.264481 2 1 0 1.212908 -2.099271 -0.034087 3 1 0 0.718923 -1.142101 1.348164 4 6 0 1.501165 0.005636 -0.282249 5 6 0 1.605890 1.167213 0.327776 6 1 0 1.934936 -0.126448 -1.258534 7 1 0 2.122094 1.996790 -0.115920 8 1 0 1.171782 1.338847 1.294532 9 6 0 -1.604821 1.168742 -0.327822 10 1 0 -2.120146 1.998812 0.115910 11 1 0 -1.170806 1.339907 -1.294592 12 6 0 -1.501128 0.007047 0.282285 13 6 0 -0.735270 -1.171580 -0.264475 14 1 0 -1.934914 -0.124628 1.258621 15 1 0 -1.214783 -2.098116 0.034132 16 1 0 -0.720057 -1.141401 -1.348180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085199 0.000000 3 H 1.084210 1.752374 0.000000 4 C 1.508206 2.138998 2.141833 0.000000 5 C 2.497424 3.309879 2.675973 1.316191 0.000000 6 H 2.203450 2.431589 3.050429 1.076446 2.073213 7 H 3.480523 4.196550 3.736986 2.092346 1.073094 8 H 2.749229 3.686133 2.522511 2.090977 1.073557 9 C 3.361851 4.325019 3.680857 3.316933 3.276961 10 H 4.269070 5.284508 4.409545 4.152730 3.823582 11 H 3.517199 4.370230 4.088471 3.153497 3.220550 12 C 2.527380 3.450023 2.717584 3.054908 3.316868 13 C 1.561739 2.170043 2.171670 2.527409 3.361807 14 H 3.034774 3.934348 2.843610 3.768008 3.882346 15 H 2.169938 2.428649 2.525839 3.449963 4.324904 16 H 2.171724 2.526006 3.056294 2.717670 3.680836 6 7 8 9 10 6 H 0.000000 7 H 2.418416 0.000000 8 H 3.040994 1.823556 0.000000 9 C 3.882477 3.823671 3.220325 0.000000 10 H 4.780117 4.248570 3.558299 1.073067 0.000000 11 H 3.434695 3.558644 3.491602 1.073457 1.823435 12 C 3.768088 4.152755 3.153218 1.316252 2.092364 13 C 3.034874 4.269094 3.517044 2.497447 3.480511 14 H 4.616472 4.780072 3.434328 2.073300 2.418490 15 H 3.934361 5.284460 4.370013 3.309910 4.196568 16 H 2.843792 4.409595 4.088351 2.675948 3.736943 11 12 13 14 15 11 H 0.000000 12 C 2.090973 0.000000 13 C 2.749255 1.508194 0.000000 14 H 3.040990 1.076448 2.203424 0.000000 15 H 3.686115 2.138992 1.085158 2.431588 0.000000 16 H 2.522486 2.141827 1.084232 3.050429 1.752383 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8126566 2.9954154 2.0925834 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1323730332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.688097101 A.U. after 8 cycles Convg = 0.6622D-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 0.000003592 0.000733224 0.000877961 2 1 -0.000132285 0.000150531 0.000212677 3 1 -0.000205432 0.000146155 -0.000056302 4 6 0.000944008 -0.000143601 0.000343505 5 6 0.003083084 -0.000973392 0.000211056 6 1 -0.000045318 -0.000081404 -0.000018815 7 1 0.000639534 0.000190556 -0.000184255 8 1 0.000517705 -0.000017549 -0.000145104 9 6 -0.003108911 -0.001062838 -0.000112038 10 1 -0.000652242 0.000204934 0.000194764 11 1 -0.000478733 -0.000010840 0.000081388 12 6 -0.000948909 -0.000077048 -0.000381600 13 6 0.000018356 0.000741984 -0.000902804 14 1 0.000047054 -0.000071809 0.000017860 15 1 0.000109162 0.000129441 -0.000210203 16 1 0.000209336 0.000141654 0.000071910 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108911 RMS 0.000762148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000058303 Magnitude of corrector gradient = 0.0060680528 Magnitude of analytic gradient = 0.0052803187 Magnitude of difference = 0.0018841806 Angle between gradients (degrees)= 17.3917 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000074677 Current lowest Hessian eigenvalue = 0.0002433626 Pt 24 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: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31189 NET REACTION COORDINATE UP TO THIS POINT = 7.50713 # OF POINTS ALONG THE PATH = 24 # 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 0.732860 -1.165839 0.270031 2 1 0 1.208410 -2.096899 -0.017665 3 1 0 0.706370 -1.127265 1.352866 4 6 0 1.508501 0.003210 -0.280661 5 6 0 1.631607 1.163311 0.327693 6 1 0 1.934296 -0.134714 -1.259740 7 1 0 2.162982 1.984843 -0.118345 8 1 0 1.210257 1.340926 1.298080 9 6 0 -1.630385 1.164762 -0.327558 10 1 0 -2.161281 1.986811 0.118336 11 1 0 -1.208172 1.342040 -1.297982 12 6 0 -1.508627 0.004644 0.280496 13 6 0 -0.733964 -1.165219 -0.269986 14 1 0 -1.935002 -0.132752 1.259406 15 1 0 -1.210785 -2.095775 0.017621 16 1 0 -0.707137 -1.126794 -1.352745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084338 0.000000 3 H 1.083845 1.752310 0.000000 4 C 1.507169 2.137681 2.142382 0.000000 5 C 2.497200 3.305651 2.674655 1.315706 0.000000 6 H 2.201560 2.433070 3.052649 1.076531 2.072784 7 H 3.481792 4.193084 3.737833 2.093217 1.075279 8 H 2.751120 3.681009 2.519696 2.090660 1.072722 9 C 3.372498 4.335114 3.679353 3.347239 3.327153 10 H 4.282320 5.296224 4.409643 4.190605 3.886898 11 H 3.537757 4.393788 4.097552 3.194952 3.277058 12 C 2.528716 3.447850 2.708764 3.068870 3.347507 13 C 1.563072 2.168988 2.170174 2.528635 3.372714 14 H 3.027147 3.920436 2.823940 3.774653 3.907501 15 H 2.169389 2.419452 2.529106 3.448076 4.335548 16 H 2.169913 2.528411 3.052595 2.708381 3.679426 6 7 8 9 10 6 H 0.000000 7 H 2.418181 0.000000 8 H 3.040425 1.824438 0.000000 9 C 3.906987 3.886636 3.277649 0.000000 10 H 4.813908 4.330736 3.629908 1.075377 0.000000 11 H 3.472373 3.628970 3.548005 1.073039 1.824856 12 C 3.774316 4.190582 3.195850 1.315458 2.093141 13 C 3.026742 4.282311 3.538304 2.497137 3.481856 14 H 4.617095 4.814134 3.473597 2.072387 2.417807 15 H 3.920324 5.296436 4.394535 3.305497 4.192981 16 H 2.823127 4.409492 4.097917 2.674813 3.738068 11 12 13 14 15 11 H 0.000000 12 C 2.090573 0.000000 13 C 2.750999 1.507220 0.000000 14 H 3.040317 1.076540 2.201708 0.000000 15 H 3.680949 2.137656 1.084440 2.433101 0.000000 16 H 2.519758 2.142432 1.083773 3.052721 1.752280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8443252 2.9422074 2.0733385 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7635401361 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.688609513 A.U. after 9 cycles Convg = 0.5811D-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 -0.001643636 0.000693192 0.000944027 2 1 0.000324687 -0.000314620 0.000125656 3 1 0.000274868 0.000175455 0.000225138 4 6 0.000498027 -0.000253636 -0.000121357 5 6 0.004738969 0.000514448 -0.000435719 6 1 0.000016496 -0.000062384 0.000038354 7 1 -0.000592303 -0.000878091 0.000309823 8 1 -0.000100407 0.000094033 0.000349496 9 6 -0.004679503 0.000867608 0.000060843 10 1 0.000639060 -0.000928886 -0.000347992 11 1 -0.000013301 0.000088839 -0.000142943 12 6 -0.000485467 -0.000514012 0.000301034 13 6 0.001575534 0.000703783 -0.000858650 14 1 -0.000007464 -0.000108637 -0.000039577 15 1 -0.000247526 -0.000267467 -0.000127726 16 1 -0.000298034 0.000190376 -0.000280406 ------------------------------------------------------------------- Cartesian Forces: Max 0.004738969 RMS 0.001097356 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 0.731178 -1.166661 0.270531 2 1 0 1.210804 -2.097435 -0.016057 3 1 0 0.709181 -1.126741 1.354019 4 6 0 1.507652 0.003572 -0.281058 5 6 0 1.632815 1.163564 0.327976 6 1 0 1.933321 -0.134859 -1.260116 7 1 0 2.155482 1.985876 -0.119915 8 1 0 1.206364 1.341483 1.297279 9 6 0 -1.631774 1.165167 -0.328088 10 1 0 -2.153467 1.987953 0.119866 11 1 0 -1.205546 1.342613 -1.297321 12 6 0 -1.507610 0.004930 0.281150 13 6 0 -0.732281 -1.165973 -0.270518 14 1 0 -1.933237 -0.133195 1.260268 15 1 0 -1.212451 -2.096315 0.016151 16 1 0 -0.710427 -1.126016 -1.354075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085594 0.000000 3 H 1.084446 1.752421 0.000000 4 C 1.508844 2.138358 2.142111 0.000000 5 C 2.499240 3.306141 2.674203 1.316119 0.000000 6 H 2.202872 2.433396 3.052220 1.076528 2.073220 7 H 3.481319 4.192449 3.735325 2.091693 1.072373 8 H 2.751509 3.681172 2.518439 2.090915 1.073809 9 C 3.373323 4.338455 3.682716 3.347762 3.329860 10 H 4.277320 5.294072 4.406723 4.183575 3.880575 11 H 3.536314 4.394806 4.097987 3.191750 3.275660 12 C 2.526838 3.449355 2.710331 3.067227 3.347671 13 C 1.560271 2.169782 2.172205 2.526904 3.373221 14 H 3.024357 3.920745 2.824588 3.772811 3.907362 15 H 2.169483 2.423469 2.534292 3.449176 4.338155 16 H 2.172376 2.534773 3.057623 2.710573 3.682697 6 7 8 9 10 6 H 0.000000 7 H 2.418042 0.000000 8 H 3.041105 1.823323 0.000000 9 C 3.907512 3.880748 3.275352 0.000000 10 H 4.807548 4.315616 3.618382 1.072288 0.000000 11 H 3.469409 3.618920 3.542494 1.073579 1.823029 12 C 3.772937 4.183688 3.191324 1.316335 2.091776 13 C 3.024556 4.277383 3.536052 2.499324 3.481296 14 H 4.615475 4.807597 3.468881 2.073523 2.418323 15 H 3.920720 5.293937 4.394361 3.306297 4.192555 16 H 2.825000 4.406864 4.097842 2.674145 3.735193 11 12 13 14 15 11 H 0.000000 12 C 2.090983 0.000000 13 C 2.751602 1.508803 0.000000 14 H 3.041185 1.076526 2.202778 0.000000 15 H 3.681234 2.138357 1.085485 2.433351 0.000000 16 H 2.518431 2.142078 1.084513 3.052171 1.752435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8396141 2.9434527 2.0735255 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7440985393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.688617585 A.U. after 9 cycles Convg = 0.3826D-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 0.000769218 0.000724963 0.000733846 2 1 -0.000279513 0.000295481 0.000215818 3 1 -0.000352285 0.000109930 -0.000217465 4 6 0.000717175 -0.000323634 0.000387878 5 6 0.002030137 -0.001250274 0.000414334 6 1 -0.000068650 -0.000032360 -0.000014924 7 1 0.000952385 0.000551267 -0.000348829 8 1 0.000580037 -0.000057496 -0.000178279 9 6 -0.002061306 -0.001555909 -0.000133445 10 1 -0.000991184 0.000595359 0.000380626 11 1 -0.000497361 -0.000048408 0.000030421 12 6 -0.000740058 -0.000089978 -0.000528698 13 6 -0.000705786 0.000741804 -0.000812995 14 1 0.000066260 0.000000016 0.000013788 15 1 0.000214166 0.000242112 -0.000208375 16 1 0.000366765 0.000097126 0.000266298 ------------------------------------------------------------------- Cartesian Forces: Max 0.002061306 RMS 0.000672671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000217096 Magnitude of corrector gradient = 0.0052753800 Magnitude of analytic gradient = 0.0046604011 Magnitude of difference = 0.0035853904 Angle between gradients (degrees)= 41.7330 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 0.732629 -1.166048 0.270485 2 1 0 1.209159 -2.097080 -0.016515 3 1 0 0.706575 -1.126745 1.353224 4 6 0 1.507684 0.003246 -0.280728 5 6 0 1.631626 1.163367 0.327769 6 1 0 1.932972 -0.134599 -1.259947 7 1 0 2.161096 1.985040 -0.119343 8 1 0 1.209863 1.341096 1.298060 9 6 0 -1.630455 1.164829 -0.327693 10 1 0 -2.159328 1.987033 0.119333 11 1 0 -1.208108 1.342225 -1.298022 12 6 0 -1.507755 0.004710 0.280640 13 6 0 -0.733737 -1.165367 -0.270463 14 1 0 -1.933346 -0.132659 1.259793 15 1 0 -1.211428 -2.095952 0.016457 16 1 0 -0.707499 -1.126161 -1.353150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084560 0.000000 3 H 1.083765 1.752234 0.000000 4 C 1.507246 2.137824 2.142067 0.000000 5 C 2.497529 3.305680 2.674302 1.315869 0.000000 6 H 2.201575 2.433385 3.052387 1.076448 2.072767 7 H 3.481643 4.192906 3.737283 2.092965 1.074892 8 H 2.751260 3.680919 2.519242 2.090720 1.072817 9 C 3.372679 4.335930 3.679470 3.346549 3.327282 10 H 4.281142 5.295766 4.408117 4.188369 3.884997 11 H 3.538093 4.394799 4.097673 3.194257 3.277083 12 C 2.527864 3.447818 2.708115 3.067248 3.346703 13 C 1.562963 2.169660 2.170795 2.527791 3.372807 14 H 3.025565 3.919598 2.822431 3.772580 3.906069 15 H 2.169933 2.420811 2.530819 3.447973 4.336246 16 H 2.170656 2.530386 3.053533 2.707893 3.679529 6 7 8 9 10 6 H 0.000000 7 H 2.417827 0.000000 8 H 3.040388 1.824428 0.000000 9 C 3.905844 3.884844 3.277429 0.000000 10 H 4.811512 4.327011 3.627406 1.074969 0.000000 11 H 3.471144 3.626848 3.547706 1.073026 1.824689 12 C 3.772455 4.188336 3.194764 1.315674 2.092885 13 C 3.025375 4.281116 3.538390 2.497436 3.481648 14 H 4.614922 4.811560 3.471769 2.072517 2.417604 15 H 3.919613 5.295928 4.395276 3.305558 4.192835 16 H 2.822051 4.408025 4.097871 2.674330 3.737377 11 12 13 14 15 11 H 0.000000 12 C 2.090671 0.000000 13 C 2.751167 1.507282 0.000000 14 H 3.040340 1.076447 2.201643 0.000000 15 H 3.680886 2.137846 1.084666 2.433428 0.000000 16 H 2.519241 2.142090 1.083714 3.052412 1.752216 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8431079 2.9435415 2.0739704 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7736963616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.688614778 A.U. after 9 cycles Convg = 0.3516D-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 -0.001409343 0.000651748 0.000699151 2 1 0.000210837 -0.000197279 0.000123355 3 1 0.000140817 0.000159974 0.000267808 4 6 0.000703901 -0.000116133 0.000079969 5 6 0.004278203 0.000154833 -0.000494288 6 1 0.000012761 -0.000072065 -0.000032819 7 1 -0.000363533 -0.000686145 0.000266983 8 1 0.000014922 0.000086812 0.000323296 9 6 -0.004254708 0.000440111 0.000243633 10 1 0.000398188 -0.000724498 -0.000295366 11 1 -0.000090195 0.000076068 -0.000187733 12 6 -0.000673812 -0.000330262 0.000044966 13 6 0.001348476 0.000625380 -0.000637756 14 1 -0.000015039 -0.000097212 0.000034270 15 1 -0.000150974 -0.000142728 -0.000128957 16 1 -0.000150500 0.000171398 -0.000306511 ------------------------------------------------------------------- Cartesian Forces: Max 0.004278203 RMS 0.000974344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000214838 Magnitude of corrector gradient = 0.0050529436 Magnitude of analytic gradient = 0.0067504513 Magnitude of difference = 0.0035839153 Angle between gradients (degrees)= 31.3552 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 0.731616 -1.166518 0.270494 2 1 0 1.210735 -2.097249 -0.016150 3 1 0 0.708642 -1.126719 1.353786 4 6 0 1.507775 0.003610 -0.280746 5 6 0 1.632440 1.163391 0.328200 6 1 0 1.933508 -0.134388 -1.259814 7 1 0 2.156316 1.985739 -0.119266 8 1 0 1.206764 1.341003 1.297816 9 6 0 -1.631271 1.164994 -0.328196 10 1 0 -2.154289 1.987815 0.119301 11 1 0 -1.205538 1.342205 -1.297740 12 6 0 -1.507805 0.005006 0.280740 13 6 0 -0.732755 -1.165833 -0.270495 14 1 0 -1.933829 -0.132650 1.259741 15 1 0 -1.212626 -2.096091 0.016202 16 1 0 -0.709733 -1.126061 -1.353803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085348 0.000000 3 H 1.084266 1.752356 0.000000 4 C 1.508472 2.138189 2.141950 0.000000 5 C 2.498657 3.305781 2.673917 1.315845 0.000000 6 H 2.202653 2.433500 3.052199 1.076507 2.072839 7 H 3.481150 4.192320 3.735376 2.091774 1.072813 8 H 2.751149 3.680775 2.518117 2.090714 1.073732 9 C 3.373072 4.337810 3.681874 3.347338 3.329064 10 H 4.277982 5.294288 4.406887 4.184235 3.881061 11 H 3.536329 4.394394 4.097593 3.191894 3.275634 12 C 2.527366 3.449359 2.710141 3.067407 3.347424 13 C 1.561107 2.170111 2.171968 2.527385 3.373110 14 H 3.025242 3.921203 2.824831 3.773103 3.907143 15 H 2.169988 2.423577 2.533788 3.449275 4.337737 16 H 2.171973 2.533914 3.056603 2.710157 3.681915 6 7 8 9 10 6 H 0.000000 7 H 2.417733 0.000000 8 H 3.040790 1.823583 0.000000 9 C 3.906911 3.881120 3.275567 0.000000 10 H 4.807888 4.317202 3.619937 1.072771 0.000000 11 H 3.469204 3.620083 3.543461 1.073624 1.823443 12 C 3.772979 4.184386 3.191899 1.315909 2.091778 13 C 3.025159 4.278085 3.536321 2.498682 3.481120 14 H 4.615675 4.808172 3.469356 2.072912 2.417763 15 H 3.921052 5.294285 4.394269 3.305835 4.192332 16 H 2.824707 4.406996 4.097615 2.673955 3.735372 11 12 13 14 15 11 H 0.000000 12 C 2.090710 0.000000 13 C 2.751184 1.508452 0.000000 14 H 3.040776 1.076517 2.202651 0.000000 15 H 3.680812 2.138158 1.085288 2.433439 0.000000 16 H 2.518195 2.141953 1.084282 3.052194 1.752361 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8409579 2.9434720 2.0736809 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7565238156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.688619380 A.U. after 8 cycles Convg = 0.9617D-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 0.000190019 0.000714137 0.000745681 2 1 -0.000198754 0.000169433 0.000183777 3 1 -0.000240083 0.000110095 -0.000085535 4 6 0.000673366 -0.000496643 0.000145569 5 6 0.002444276 -0.000732228 0.000497407 6 1 -0.000055474 -0.000066738 -0.000026888 7 1 0.000715450 0.000334428 -0.000242420 8 1 0.000501601 -0.000026395 -0.000156466 9 6 -0.002464237 -0.000835779 -0.000398837 10 1 -0.000735611 0.000357142 0.000256762 11 1 -0.000457882 -0.000017068 0.000089091 12 6 -0.000691131 -0.000421057 -0.000180568 13 6 -0.000156292 0.000726404 -0.000765441 14 1 0.000067069 -0.000058510 0.000022642 15 1 0.000169944 0.000137023 -0.000181707 16 1 0.000237737 0.000105756 0.000096933 ------------------------------------------------------------------- Cartesian Forces: Max 0.002464237 RMS 0.000639048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000086770 Magnitude of corrector gradient = 0.0051986903 Magnitude of analytic gradient = 0.0044274530 Magnitude of difference = 0.0022286276 Angle between gradients (degrees)= 25.1731 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 0.731996 -1.166328 0.270307 2 1 0 1.209365 -2.097063 -0.016950 3 1 0 0.707688 -1.127132 1.353280 4 6 0 1.507372 0.003378 -0.281024 5 6 0 1.631977 1.163493 0.327920 6 1 0 1.932259 -0.134471 -1.260428 7 1 0 2.158600 1.985722 -0.119606 8 1 0 1.208589 1.341083 1.297828 9 6 0 -1.630939 1.165008 -0.327967 10 1 0 -2.156841 1.987750 0.119523 11 1 0 -1.207273 1.342182 -1.297876 12 6 0 -1.507357 0.004761 0.281049 13 6 0 -0.733070 -1.165668 -0.270280 14 1 0 -1.932254 -0.132678 1.260487 15 1 0 -1.211296 -2.095984 0.016971 16 1 0 -0.708815 -1.126483 -1.353271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084742 0.000000 3 H 1.083955 1.752135 0.000000 4 C 1.507775 2.137849 2.142078 0.000000 5 C 2.498270 3.305868 2.674441 1.316133 0.000000 6 H 2.201932 2.433224 3.052280 1.076458 2.073096 7 H 3.481760 4.192937 3.736897 2.092807 1.074091 8 H 2.751372 3.680963 2.519139 2.090813 1.073088 9 C 3.372911 4.336493 3.680989 3.346728 3.328185 10 H 4.279757 5.294871 4.407966 4.186242 3.883035 11 H 3.537313 4.394237 4.097952 3.193067 3.276657 12 C 2.527107 3.447760 2.708743 3.066679 3.346681 13 C 1.561618 2.169038 2.170994 2.527125 3.372874 14 H 3.024420 3.919238 2.822560 3.771710 3.905570 15 H 2.169060 2.420899 2.531185 3.447793 4.336482 16 H 2.171066 2.531243 3.054816 2.708834 3.680992 6 7 8 9 10 6 H 0.000000 7 H 2.418248 0.000000 8 H 3.040663 1.824061 0.000000 9 C 3.905702 3.882988 3.276756 0.000000 10 H 4.809243 4.322062 3.623906 1.074115 0.000000 11 H 3.469663 3.623750 3.545993 1.073130 1.824132 12 C 3.771802 4.186164 3.193111 1.316186 2.092883 13 C 3.024522 4.279686 3.537343 2.498309 3.481826 14 H 4.614051 4.809092 3.469619 2.073154 2.418357 15 H 3.919338 5.294826 4.394299 3.305927 4.193024 16 H 2.822760 4.407927 4.098005 2.674415 3.736890 11 12 13 14 15 11 H 0.000000 12 C 2.090873 0.000000 13 C 2.751387 1.507776 0.000000 14 H 3.040729 1.076441 2.201898 0.000000 15 H 3.681008 2.137878 1.084759 2.433245 0.000000 16 H 2.519094 2.142052 1.083971 3.052242 1.752136 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8412092 2.9441877 2.0740959 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7698810681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.688619523 A.U. after 8 cycles Convg = 0.7138D-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 -0.000542697 0.000767119 0.000727819 2 1 0.000127232 -0.000129872 0.000139182 3 1 -0.000030984 0.000150492 0.000133716 4 6 0.000760245 0.000035906 0.000295424 5 6 0.003457456 -0.000498337 -0.000377121 6 1 0.000006373 -0.000051420 -0.000032314 7 1 0.000086243 -0.000321164 0.000078486 8 1 0.000216394 0.000042122 0.000210513 9 6 -0.003438398 -0.000540656 0.000394179 10 1 -0.000075104 -0.000335521 -0.000084849 11 1 -0.000238467 0.000036406 -0.000185584 12 6 -0.000761789 0.000094801 -0.000333451 13 6 0.000535647 0.000768559 -0.000746325 14 1 -0.000020677 -0.000048327 0.000039672 15 1 -0.000122320 -0.000118343 -0.000137132 16 1 0.000040846 0.000148236 -0.000122213 ------------------------------------------------------------------- Cartesian Forces: Max 0.003457456 RMS 0.000783225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000038697 Magnitude of corrector gradient = 0.0047362875 Magnitude of analytic gradient = 0.0054263443 Magnitude of difference = 0.0015249127 Angle between gradients (degrees)= 15.4152 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 0.732167 -1.166388 0.270452 2 1 0 1.210688 -2.097140 -0.016552 3 1 0 0.708292 -1.127045 1.353539 4 6 0 1.507862 0.003607 -0.280693 5 6 0 1.632171 1.163273 0.328137 6 1 0 1.933510 -0.134090 -1.259842 7 1 0 2.157055 1.985795 -0.119176 8 1 0 1.207329 1.340674 1.297956 9 6 0 -1.630930 1.164796 -0.328066 10 1 0 -2.155058 1.987818 0.119210 11 1 0 -1.205824 1.341846 -1.297846 12 6 0 -1.507960 0.005064 0.280613 13 6 0 -0.733309 -1.165691 -0.270442 14 1 0 -1.934030 -0.132243 1.259652 15 1 0 -1.212799 -2.095967 0.016562 16 1 0 -0.709239 -1.126446 -1.353491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085197 0.000000 3 H 1.084065 1.752323 0.000000 4 C 1.508095 2.138041 2.142055 0.000000 5 C 2.498130 3.305564 2.674053 1.315657 0.000000 6 H 2.202422 2.433477 3.052356 1.076508 2.072591 7 H 3.481145 4.192434 3.735984 2.092035 1.073375 8 H 2.750801 3.680559 2.518286 2.090503 1.073551 9 C 3.372962 4.337288 3.681344 3.347032 3.328428 10 H 4.278779 5.294672 4.407347 4.184973 3.881575 11 H 3.536468 4.394073 4.097451 3.192112 3.275657 12 C 2.527958 3.449438 2.710095 3.067613 3.347257 13 C 1.562110 2.170526 2.171871 2.527887 3.373110 14 H 3.025984 3.921577 2.824944 3.773293 3.906901 15 H 2.170592 2.423714 2.533162 3.449430 4.337462 16 H 2.171735 2.532937 3.055717 2.709880 3.681424 6 7 8 9 10 6 H 0.000000 7 H 2.417644 0.000000 8 H 3.040493 1.823849 0.000000 9 C 3.906475 3.881560 3.275758 0.000000 10 H 4.808395 4.318698 3.621309 1.073373 0.000000 11 H 3.469186 3.621173 3.544221 1.073562 1.823834 12 C 3.773073 4.185148 3.192434 1.315519 2.091912 13 C 3.025729 4.278896 3.536640 2.498043 3.481065 14 H 4.615812 4.808766 3.469739 2.072445 2.417461 15 H 3.921407 5.294820 4.394257 3.305477 4.192336 16 H 2.824476 4.407405 4.097571 2.674099 3.736024 11 12 13 14 15 11 H 0.000000 12 C 2.090408 0.000000 13 C 2.750741 1.508116 0.000000 14 H 3.040398 1.076525 2.202483 0.000000 15 H 3.680526 2.138031 1.085216 2.433445 0.000000 16 H 2.518365 2.142094 1.084027 3.052387 1.752309 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8419668 2.9433274 2.0737235 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7617998158 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.688618686 A.U. after 9 cycles Convg = 0.2296D-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 -0.000426695 0.000619017 0.000645651 2 1 -0.000141461 0.000096887 0.000174754 3 1 -0.000119497 0.000143980 0.000050909 4 6 0.000665080 -0.000581440 -0.000015368 5 6 0.002885196 -0.000241219 0.000403363 6 1 -0.000051540 -0.000091365 -0.000021075 7 1 0.000446611 0.000041850 -0.000098116 8 1 0.000404042 0.000010502 -0.000060154 9 6 -0.002909014 -0.000077972 -0.000507476 10 1 -0.000448894 0.000046409 0.000097370 11 1 -0.000399020 0.000014103 0.000070198 12 6 -0.000642254 -0.000738308 0.000107297 13 6 0.000410222 0.000604631 -0.000603532 14 1 0.000065814 -0.000100931 0.000013710 15 1 0.000155735 0.000103641 -0.000178762 16 1 0.000105675 0.000150215 -0.000078769 ------------------------------------------------------------------- Cartesian Forces: Max 0.002909014 RMS 0.000675263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000017766 Magnitude of corrector gradient = 0.0048924849 Magnitude of analytic gradient = 0.0046783623 Magnitude of difference = 0.0011581491 Angle between gradients (degrees)= 13.6632 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 0.731659 -1.166449 0.270321 2 1 0 1.209527 -2.097120 -0.017018 3 1 0 0.708303 -1.127240 1.353479 4 6 0 1.507402 0.003435 -0.280987 5 6 0 1.632069 1.163517 0.328093 6 1 0 1.932305 -0.134344 -1.260407 7 1 0 2.157148 1.986092 -0.119533 8 1 0 1.207686 1.340983 1.297831 9 6 0 -1.631055 1.165106 -0.328181 10 1 0 -2.155318 1.988169 0.119467 11 1 0 -1.206553 1.342124 -1.297892 12 6 0 -1.507343 0.004787 0.281061 13 6 0 -0.732750 -1.165786 -0.270305 14 1 0 -1.932225 -0.132613 1.260524 15 1 0 -1.211318 -2.096031 0.017075 16 1 0 -0.709530 -1.126542 -1.353517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084929 0.000000 3 H 1.084119 1.752186 0.000000 4 C 1.508093 2.137929 2.142070 0.000000 5 C 2.498563 3.305964 2.674384 1.316173 0.000000 6 H 2.202253 2.433293 3.052281 1.076470 2.073141 7 H 3.481741 4.192984 3.736542 2.092646 1.073641 8 H 2.751289 3.680949 2.518850 2.090821 1.073307 9 C 3.372947 4.336802 3.681770 3.346882 3.328465 10 H 4.278903 5.294375 4.407821 4.185098 3.881737 11 H 3.536793 4.393915 4.098073 3.192450 3.276203 12 C 2.526864 3.447934 2.709364 3.066690 3.346756 13 C 1.561016 2.168866 2.171358 2.526949 3.372848 14 H 3.024169 3.919440 2.823174 3.771710 3.905582 15 H 2.168737 2.421086 2.531694 3.447903 4.336616 16 H 2.171513 2.532002 3.055827 2.709604 3.681748 6 7 8 9 10 6 H 0.000000 7 H 2.418346 0.000000 8 H 3.040764 1.823887 0.000000 9 C 3.905784 3.881757 3.276172 0.000000 10 H 4.808095 4.319084 3.621766 1.073626 0.000000 11 H 3.468977 3.621838 3.544902 1.073255 1.823852 12 C 3.771825 4.185038 3.192276 1.316367 2.092795 13 C 3.024350 4.278852 3.536698 2.498671 3.481818 14 H 4.614075 4.807956 3.468705 2.073346 2.418574 15 H 3.919508 5.294238 4.393744 3.306115 4.193127 16 H 2.823548 4.407840 4.098054 2.674355 3.736497 11 12 13 14 15 11 H 0.000000 12 C 2.090942 0.000000 13 C 2.751370 1.508058 0.000000 14 H 3.040879 1.076453 2.202186 0.000000 15 H 3.681043 2.137933 1.084883 2.433286 0.000000 16 H 2.518817 2.142022 1.084171 3.052227 1.752205 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8404113 2.9444083 2.0741204 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7660578434 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.688617913 A.U. after 9 cycles Convg = 0.2236D-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 -0.000055887 0.000786024 0.000729812 2 1 0.000047472 -0.000044042 0.000164326 3 1 -0.000146777 0.000137072 0.000014772 4 6 0.000741161 0.000011426 0.000334164 5 6 0.003017800 -0.000734695 -0.000175525 6 1 -0.000006007 -0.000057703 -0.000028264 7 1 0.000336935 -0.000112936 -0.000030063 8 1 0.000336461 0.000016622 0.000097234 9 6 -0.002997295 -0.000967836 0.000338748 10 1 -0.000343259 -0.000108298 0.000036523 11 1 -0.000325696 0.000016069 -0.000132958 12 6 -0.000776292 0.000234705 -0.000460823 13 6 0.000090640 0.000803534 -0.000788226 14 1 -0.000005194 -0.000042982 0.000036412 15 1 -0.000076170 -0.000064291 -0.000159213 16 1 0.000162108 0.000127330 0.000023081 ------------------------------------------------------------------- Cartesian Forces: Max 0.003017800 RMS 0.000712030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000015722 Magnitude of corrector gradient = 0.0046999128 Magnitude of analytic gradient = 0.0049330857 Magnitude of difference = 0.0012228316 Angle between gradients (degrees)= 14.3210 Pt 25 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: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30806 NET REACTION COORDINATE UP TO THIS POINT = 7.81519 # OF POINTS ALONG THE PATH = 25 # 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 0.729970 -1.160333 0.276776 2 1 0 1.208760 -2.095337 0.002453 3 1 0 0.696705 -1.111034 1.359301 4 6 0 1.514688 0.001364 -0.279079 5 6 0 1.658771 1.159338 0.328514 6 1 0 1.932449 -0.142147 -1.261025 7 1 0 2.191696 1.974632 -0.122946 8 1 0 1.243586 1.342824 1.301581 9 6 0 -1.657140 1.160833 -0.328226 10 1 0 -2.189519 1.976679 0.123028 11 1 0 -1.241245 1.344079 -1.301164 12 6 0 -1.515110 0.002936 0.278760 13 6 0 -0.731167 -1.159633 -0.276731 14 1 0 -1.934080 -0.140193 1.260285 15 1 0 -1.211357 -2.094099 -0.002546 16 1 0 -0.697203 -1.110590 -1.359101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085691 0.000000 3 H 1.084158 1.752738 0.000000 4 C 1.508078 2.137525 2.142619 0.000000 5 C 2.499245 3.301778 2.672580 1.315611 0.000000 6 H 2.201702 2.436197 3.054818 1.076725 2.072534 7 H 3.482015 4.188859 3.735424 2.092009 1.073559 8 H 2.753148 3.675582 2.514723 2.090813 1.073735 9 C 3.384100 4.350331 3.680994 3.377466 3.380322 10 H 4.288112 5.305107 4.403707 4.217192 3.939494 11 H 3.556356 4.419449 4.106252 3.231518 3.331677 12 C 2.528553 3.449430 2.701967 3.080724 3.378352 13 C 1.562463 2.171821 2.172046 2.528198 3.384635 14 H 3.017472 3.909242 2.805952 3.779375 3.932627 15 H 2.172254 2.420123 2.541996 3.449458 4.351102 16 H 2.171494 2.540916 3.054945 2.700991 3.681200 6 7 8 9 10 6 H 0.000000 7 H 2.417268 0.000000 8 H 3.040826 1.824109 0.000000 9 C 3.931033 3.939282 3.332207 0.000000 10 H 4.836905 4.388116 3.684695 1.073621 0.000000 11 H 3.504684 3.683867 3.598426 1.073852 1.824207 12 C 3.778577 4.217744 3.232935 1.315040 2.091588 13 C 3.016449 4.288403 3.557107 2.498928 3.481817 14 H 4.615956 4.838165 3.506936 2.071890 2.416557 15 H 3.908632 5.305642 4.420399 3.301420 4.188532 16 H 2.804027 4.403681 4.106718 2.672741 3.735631 11 12 13 14 15 11 H 0.000000 12 C 2.090413 0.000000 13 C 2.752856 1.508212 0.000000 14 H 3.040412 1.076760 2.201970 0.000000 15 H 3.675374 2.137511 1.085811 2.436148 0.000000 16 H 2.514903 2.142778 1.084012 3.054949 1.752680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8716802 2.8916532 2.0546088 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3699111262 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689069300 A.U. after 9 cycles Convg = 0.7121D-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 -0.000687309 0.000257748 0.000563519 2 1 -0.000346963 0.000334057 0.000188994 3 1 0.000014870 0.000144265 -0.000008498 4 6 0.000483652 -0.000517626 -0.000062575 5 6 0.002563498 -0.000061792 0.000412190 6 1 -0.000137126 -0.000065562 0.000077837 7 1 0.000335177 -0.000068891 -0.000033379 8 1 0.000330944 -0.000033768 -0.000125597 9 6 -0.002668687 0.000638115 -0.000878677 10 1 -0.000310841 -0.000091819 0.000008042 11 1 -0.000342553 -0.000018558 0.000211984 12 6 -0.000350107 -0.001171936 0.000431593 13 6 0.000571195 0.000217194 -0.000395559 14 1 0.000177063 -0.000115913 -0.000088699 15 1 0.000434675 0.000383478 -0.000200631 16 1 -0.000067486 0.000171008 -0.000100544 ------------------------------------------------------------------- Cartesian Forces: Max 0.002668687 RMS 0.000644268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000102771 Current lowest Hessian eigenvalue = 0.0005720028 Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728923 -1.160380 0.276344 2 1 0 1.205661 -2.094858 0.000669 3 1 0 0.697771 -1.111628 1.359061 4 6 0 1.513874 0.001257 -0.279373 5 6 0 1.658659 1.159556 0.328813 6 1 0 1.930083 -0.142122 -1.261734 7 1 0 2.192579 1.974698 -0.122274 8 1 0 1.243483 1.342633 1.301632 9 6 0 -1.657652 1.161406 -0.328993 10 1 0 -2.190628 1.976993 0.122204 11 1 0 -1.242243 1.344051 -1.301634 12 6 0 -1.513752 0.002479 0.279553 13 6 0 -0.730086 -1.159766 -0.276350 14 1 0 -1.929876 -0.140660 1.261951 15 1 0 -1.207104 -2.093840 -0.000547 16 1 0 -0.699392 -1.110852 -1.359241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084678 0.000000 3 H 1.084261 1.752120 0.000000 4 C 1.508102 2.137082 2.142197 0.000000 5 C 2.499853 3.302136 2.672638 1.316248 0.000000 6 H 2.201208 2.435493 3.054030 1.076484 2.073132 7 H 3.482800 4.189321 3.735533 2.092794 1.073781 8 H 2.753372 3.675634 2.514855 2.090928 1.073436 9 C 3.384208 4.348620 3.682965 3.377423 3.380922 10 H 4.288431 5.303727 4.405933 4.217598 3.940545 11 H 3.556359 4.417503 4.107715 3.231764 3.332811 12 C 2.526231 3.445550 2.701372 3.078786 3.377195 13 C 1.560186 2.167546 2.171559 2.526528 3.384019 14 H 3.013380 3.904013 2.802987 3.775610 3.929235 15 H 2.167076 2.412766 2.538075 3.445417 4.348064 16 H 2.172022 2.539066 3.056344 2.702119 3.683027 6 7 8 9 10 6 H 0.000000 7 H 2.418305 0.000000 8 H 3.040849 1.824225 0.000000 9 C 3.929508 3.940616 3.332921 0.000000 10 H 4.835926 4.390020 3.685997 1.073697 0.000000 11 H 3.503420 3.686002 3.599421 1.073292 1.824106 12 C 3.775774 4.217582 3.231563 1.316870 2.093233 13 C 3.013815 4.288423 3.556262 2.500197 3.482999 14 H 4.611753 4.835850 3.503132 2.073785 2.418981 15 H 3.904067 5.303363 4.417057 3.302649 4.189757 16 H 2.803941 4.406155 4.107870 2.672607 3.735404 11 12 13 14 15 11 H 0.000000 12 C 2.091336 0.000000 13 C 2.753655 1.507970 0.000000 14 H 3.041246 1.076454 2.201009 0.000000 15 H 3.676025 2.137064 1.084485 2.435407 0.000000 16 H 2.514867 2.142040 1.084429 3.053852 1.752167 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8696628 2.8934925 2.0554484 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3930672693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689069503 A.U. after 9 cycles Convg = 0.4640D-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 0.000046976 0.000925969 0.000646490 2 1 0.000248436 -0.000210608 0.000116338 3 1 -0.000169855 0.000089606 -0.000081959 4 6 0.000567500 0.000225003 0.000383987 5 6 0.002673624 -0.000806726 -0.000224765 6 1 0.000036372 -0.000038341 -0.000045837 7 1 0.000182536 -0.000187365 -0.000000759 8 1 0.000296841 0.000013799 0.000089714 9 6 -0.002570184 -0.001572985 0.000719475 10 1 -0.000217501 -0.000152875 0.000030307 11 1 -0.000270215 0.000009150 -0.000188228 12 6 -0.000711629 0.000939292 -0.000767781 13 6 0.000093406 0.001001914 -0.000840937 14 1 -0.000061094 0.000009607 0.000057101 15 1 -0.000358457 -0.000302089 -0.000096454 16 1 0.000213245 0.000056649 0.000203306 ------------------------------------------------------------------- Cartesian Forces: Max 0.002673624 RMS 0.000703890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000084059 Magnitude of corrector gradient = 0.0042149599 Magnitude of analytic gradient = 0.0048766925 Magnitude of difference = 0.0025568980 Angle between gradients (degrees)= 31.6115 Pt 26 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729602 -1.160282 0.276369 2 1 0 1.208163 -2.095030 0.001703 3 1 0 0.696827 -1.111311 1.358727 4 6 0 1.514027 0.001516 -0.279327 5 6 0 1.658724 1.159195 0.328685 6 1 0 1.930857 -0.141812 -1.261537 7 1 0 2.192018 1.974235 -0.122730 8 1 0 1.244440 1.342371 1.301787 9 6 0 -1.657188 1.160644 -0.328432 10 1 0 -2.189969 1.976254 0.122775 11 1 0 -1.242191 1.343616 -1.301426 12 6 0 -1.514370 0.003103 0.279063 13 6 0 -0.730790 -1.159565 -0.276348 14 1 0 -1.932005 -0.139856 1.261006 15 1 0 -1.210793 -2.093850 -0.001846 16 1 0 -0.697508 -1.110839 -1.358561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085456 0.000000 3 H 1.083961 1.752336 0.000000 4 C 1.507944 2.137296 2.142293 0.000000 5 C 2.499195 3.301499 2.672345 1.315613 0.000000 6 H 2.201238 2.435799 3.054266 1.076581 2.072554 7 H 3.481830 4.188361 3.735091 2.091845 1.073531 8 H 2.753146 3.675222 2.514693 2.090572 1.073365 9 C 3.383673 4.349556 3.680988 3.376772 3.380396 10 H 4.287813 5.304461 4.403888 4.216736 3.939851 11 H 3.556249 4.418898 4.106442 3.231509 3.332654 12 C 2.527624 3.448373 2.701294 3.079446 3.377505 13 C 1.561486 2.170701 2.171148 2.527314 3.384152 14 H 3.015780 3.907583 2.804288 3.777267 3.930660 15 H 2.171194 2.418959 2.540778 3.448506 4.350365 16 H 2.170733 2.539789 3.054148 2.700549 3.681261 6 7 8 9 10 6 H 0.000000 7 H 2.417176 0.000000 8 H 3.040493 1.823843 0.000000 9 C 3.929522 3.939623 3.333179 0.000000 10 H 4.835673 4.388859 3.686061 1.073621 0.000000 11 H 3.503758 3.685213 3.600007 1.073507 1.823969 12 C 3.776776 4.217121 3.232745 1.315047 2.091455 13 C 3.015092 4.288018 3.556926 2.498859 3.481646 14 H 4.613559 4.836493 3.505490 2.071989 2.416617 15 H 3.907331 5.305002 4.419869 3.301160 4.188085 16 H 2.802985 4.403898 4.106927 2.672412 3.735229 11 12 13 14 15 11 H 0.000000 12 C 2.090215 0.000000 13 C 2.752858 1.508070 0.000000 14 H 3.040162 1.076600 2.201404 0.000000 15 H 3.675059 2.137354 1.085653 2.435782 0.000000 16 H 2.514815 2.142415 1.083821 3.054328 1.752268 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8724783 2.8928111 2.0553807 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4068341851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689070383 A.U. after 9 cycles Convg = 0.2833D-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 -0.000445417 0.000333695 0.000634194 2 1 -0.000223190 0.000199757 0.000152365 3 1 0.000015868 0.000147524 0.000147951 4 6 0.000498530 -0.000484747 -0.000006251 5 6 0.002727951 -0.000155944 0.000153731 6 1 -0.000063209 -0.000043115 -0.000014258 7 1 0.000311958 -0.000025831 -0.000044484 8 1 0.000220478 0.000011667 0.000120321 9 6 -0.002833152 0.000563389 -0.000608033 10 1 -0.000272363 -0.000062773 0.000014733 11 1 -0.000252371 0.000012638 -0.000022960 12 6 -0.000348774 -0.001143601 0.000361948 13 6 0.000303127 0.000255386 -0.000476807 14 1 0.000076316 -0.000081390 0.000005647 15 1 0.000333586 0.000296297 -0.000165441 16 1 -0.000049337 0.000177048 -0.000252656 ------------------------------------------------------------------- Cartesian Forces: Max 0.002833152 RMS 0.000647902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000059562 Magnitude of corrector gradient = 0.0042656998 Magnitude of analytic gradient = 0.0044887964 Magnitude of difference = 0.0020977124 Angle between gradients (degrees)= 27.5764 Pt 26 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729379 -1.160412 0.276707 2 1 0 1.206482 -2.094937 0.001203 3 1 0 0.697683 -1.111541 1.359323 4 6 0 1.513865 0.001281 -0.279075 5 6 0 1.658663 1.159363 0.329048 6 1 0 1.930304 -0.141867 -1.261412 7 1 0 2.192302 1.974511 -0.122105 8 1 0 1.243442 1.342321 1.302085 9 6 0 -1.657343 1.161295 -0.329062 10 1 0 -2.189997 1.976912 0.122181 11 1 0 -1.241680 1.343910 -1.301889 12 6 0 -1.513905 0.002683 0.279109 13 6 0 -0.730684 -1.159696 -0.276733 14 1 0 -1.930836 -0.140179 1.261267 15 1 0 -1.208321 -2.093733 -0.001108 16 1 0 -0.699117 -1.110778 -1.359442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084836 0.000000 3 H 1.084181 1.752266 0.000000 4 C 1.507927 2.137095 2.142166 0.000000 5 C 2.499532 3.301881 2.672443 1.316030 0.000000 6 H 2.201242 2.435692 3.054156 1.076521 2.072813 7 H 3.482375 4.188968 3.735269 2.092499 1.073675 8 H 2.753058 3.675378 2.514471 2.090833 1.073630 9 C 3.384335 4.348979 3.682740 3.377083 3.380681 10 H 4.288291 5.303835 4.405424 4.216956 3.939970 11 H 3.556497 4.417830 4.107605 3.231382 3.332567 12 C 2.526879 3.446411 2.701755 3.078792 3.377216 13 C 1.561435 2.168995 2.172379 2.527028 3.384373 14 H 3.014461 3.905331 2.803974 3.776060 3.929674 15 H 2.168629 2.414805 2.539356 3.446251 4.348705 16 H 2.172567 2.539927 3.056588 2.702065 3.682888 6 7 8 9 10 6 H 0.000000 7 H 2.417792 0.000000 8 H 3.040742 1.824368 0.000000 9 C 3.929214 3.940040 3.332862 0.000000 10 H 4.835332 4.389104 3.685565 1.073579 0.000000 11 H 3.502950 3.685347 3.599516 1.073553 1.824273 12 C 3.775801 4.217232 3.231729 1.316369 2.092679 13 C 3.014369 4.288474 3.556673 2.499687 3.482390 14 H 4.612192 4.835897 3.503642 2.073109 2.418007 15 H 3.905011 5.303724 4.417683 3.302179 4.189158 16 H 2.803971 4.405714 4.107914 2.672489 3.735206 11 12 13 14 15 11 H 0.000000 12 C 2.091064 0.000000 13 C 2.753199 1.507820 0.000000 14 H 3.040925 1.076511 2.201187 0.000000 15 H 3.675668 2.137023 1.084681 2.435568 0.000000 16 H 2.514594 2.142084 1.084273 3.054064 1.752301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8702602 2.8931957 2.0554008 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3901624027 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689070572 A.U. after 9 cycles Convg = 0.1993D-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 -0.000431200 0.000778679 0.000432555 2 1 0.000131551 -0.000125164 0.000126381 3 1 -0.000166561 0.000098507 -0.000042619 4 6 0.000632614 0.000020039 0.000230148 5 6 0.002576632 -0.000579568 0.000067301 6 1 -0.000004424 -0.000066963 -0.000034153 7 1 0.000225598 -0.000120486 -0.000013216 8 1 0.000361195 0.000009913 -0.000036986 9 6 -0.002499081 -0.001020986 0.000185324 10 1 -0.000269047 -0.000073957 0.000038800 11 1 -0.000341636 0.000010168 -0.000012503 12 6 -0.000732419 0.000433632 -0.000436886 13 6 0.000542245 0.000810833 -0.000535599 14 1 0.000009408 -0.000049689 0.000041780 15 1 -0.000214507 -0.000203692 -0.000119122 16 1 0.000179632 0.000078732 0.000108794 ------------------------------------------------------------------- Cartesian Forces: Max 0.002576632 RMS 0.000621361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000030142 Magnitude of corrector gradient = 0.0041943813 Magnitude of analytic gradient = 0.0043049142 Magnitude of difference = 0.0014559952 Angle between gradients (degrees)= 19.6719 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000008710 Current lowest Hessian eigenvalue = 0.0000457208 Pt 26 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729122 -1.160349 0.276050 2 1 0 1.207611 -2.094852 0.000956 3 1 0 0.697200 -1.111674 1.358522 4 6 0 1.513735 0.001615 -0.279487 5 6 0 1.658655 1.159296 0.328793 6 1 0 1.930077 -0.141573 -1.261894 7 1 0 2.191618 1.974500 -0.122614 8 1 0 1.244227 1.342377 1.301833 9 6 0 -1.657489 1.160816 -0.328775 10 1 0 -2.189927 1.976560 0.122491 11 1 0 -1.242616 1.343533 -1.301688 12 6 0 -1.513844 0.002973 0.279437 13 6 0 -0.730180 -1.159757 -0.276013 14 1 0 -1.930417 -0.139910 1.261787 15 1 0 -1.209679 -2.093857 -0.000991 16 1 0 -0.698196 -1.111154 -1.358462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085323 0.000000 3 H 1.084035 1.752182 0.000000 4 C 1.508111 2.137179 2.142245 0.000000 5 C 2.499513 3.301575 2.672460 1.315762 0.000000 6 H 2.201243 2.435580 3.054123 1.076554 2.072731 7 H 3.482112 4.188456 3.735173 2.091987 1.073488 8 H 2.753397 3.675345 2.514919 2.090657 1.073348 9 C 3.383715 4.349355 3.681812 3.376808 3.380711 10 H 4.287729 5.304190 4.404596 4.216527 3.939805 11 H 3.556182 4.418482 4.107023 3.231579 3.333134 12 C 2.526702 3.447425 2.701033 3.078738 3.377020 13 C 1.560235 2.169365 2.170582 2.526648 3.383833 14 H 3.014319 3.906240 2.803222 3.775942 3.929358 15 H 2.169594 2.417291 2.539517 3.447542 4.349609 16 H 2.170550 2.539248 3.054363 2.700940 3.681917 6 7 8 9 10 6 H 0.000000 7 H 2.417463 0.000000 8 H 3.040591 1.823781 0.000000 9 C 3.929066 3.939569 3.333437 0.000000 10 H 4.835023 4.388396 3.685980 1.073578 0.000000 11 H 3.503299 3.685417 3.600376 1.073343 1.823844 12 C 3.775870 4.216517 3.232066 1.315734 2.092072 13 C 3.014238 4.287657 3.556480 2.499549 3.482263 14 H 4.612200 4.835129 3.503876 2.072743 2.417599 15 H 3.906323 5.304257 4.418903 3.301647 4.188607 16 H 2.803076 4.404498 4.107309 2.672516 3.735299 11 12 13 14 15 11 H 0.000000 12 C 2.090603 0.000000 13 C 2.753373 1.508176 0.000000 14 H 3.040572 1.076551 2.201247 0.000000 15 H 3.675397 2.137253 1.085403 2.435566 0.000000 16 H 2.514975 2.142259 1.084012 3.054078 1.752156 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8713734 2.8935938 2.0556778 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4134040609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689070683 A.U. after 8 cycles Convg = 0.3583D-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 0.000095295 0.000477386 0.000760356 2 1 -0.000129740 0.000115404 0.000148983 3 1 -0.000031410 0.000136738 0.000105944 4 6 0.000486793 -0.000340483 0.000094433 5 6 0.002645221 -0.000360619 0.000044144 6 1 -0.000029511 -0.000032132 -0.000024054 7 1 0.000345480 -0.000016694 -0.000059320 8 1 0.000238259 0.000002270 0.000144297 9 6 -0.002690878 -0.000285860 -0.000044187 10 1 -0.000303353 -0.000067311 0.000039174 11 1 -0.000242093 0.000006707 -0.000149230 12 6 -0.000455264 -0.000394080 -0.000072506 13 6 -0.000155574 0.000486118 -0.000738790 14 1 0.000016178 -0.000029053 0.000021480 15 1 0.000175242 0.000159653 -0.000146173 16 1 0.000035354 0.000141957 -0.000124551 ------------------------------------------------------------------- Cartesian Forces: Max 0.002690878 RMS 0.000601843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000014327 Magnitude of corrector gradient = 0.0041049996 Magnitude of analytic gradient = 0.0041696895 Magnitude of difference = 0.0009256021 Angle between gradients (degrees)= 12.8139 Pt 26 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729806 -1.160377 0.276714 2 1 0 1.206926 -2.094975 0.001198 3 1 0 0.697611 -1.111572 1.359229 4 6 0 1.513878 0.001325 -0.279138 5 6 0 1.658721 1.159259 0.329058 6 1 0 1.930292 -0.141661 -1.261537 7 1 0 2.192233 1.974493 -0.122170 8 1 0 1.244015 1.342044 1.302277 9 6 0 -1.657070 1.160999 -0.328830 10 1 0 -2.189711 1.976750 0.122344 11 1 0 -1.241597 1.343618 -1.301865 12 6 0 -1.514197 0.002932 0.278926 13 6 0 -0.731163 -1.159587 -0.276731 14 1 0 -1.931610 -0.139714 1.260966 15 1 0 -1.209295 -2.093662 -0.001204 16 1 0 -0.698632 -1.110947 -1.359198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084907 0.000000 3 H 1.084093 1.752350 0.000000 4 C 1.507744 2.137119 2.142213 0.000000 5 C 2.499267 3.301764 2.672388 1.315938 0.000000 6 H 2.201174 2.435814 3.054283 1.076547 2.072713 7 H 3.482128 4.188868 3.735269 2.092414 1.073708 8 H 2.752872 3.675225 2.514365 2.090748 1.073567 9 C 3.384176 4.348880 3.682207 3.376717 3.380427 10 H 4.288237 5.303843 4.405025 4.216641 3.939727 11 H 3.556450 4.417822 4.107299 3.231155 3.332528 12 C 2.527616 3.447152 2.702086 3.079070 3.377427 13 C 1.562284 2.169881 2.172572 2.527435 3.384608 14 H 3.015567 3.906465 2.804812 3.776665 3.930173 15 H 2.169878 2.416222 2.539994 3.447011 4.349263 16 H 2.172346 2.539712 3.056033 2.701643 3.682547 6 7 8 9 10 6 H 0.000000 7 H 2.417619 0.000000 8 H 3.040642 1.824324 0.000000 9 C 3.928871 3.939748 3.333104 0.000000 10 H 4.834999 4.388761 3.685861 1.073645 0.000000 11 H 3.502650 3.685224 3.599976 1.073668 1.824321 12 C 3.776034 4.217292 3.232368 1.315636 2.092078 13 C 3.014856 4.288659 3.557071 2.499028 3.481843 14 H 4.612734 4.836219 3.504556 2.072360 2.417125 15 H 3.905861 5.304235 4.418356 3.301615 4.188644 16 H 2.803621 4.405369 4.107857 2.672452 3.735258 11 12 13 14 15 11 H 0.000000 12 C 2.090609 0.000000 13 C 2.752722 1.507763 0.000000 14 H 3.040475 1.076561 2.201301 0.000000 15 H 3.675276 2.137089 1.084906 2.435719 0.000000 16 H 2.514555 2.142270 1.084047 3.054306 1.752328 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8712144 2.8928594 2.0553492 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3926673054 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689069894 A.U. after 8 cycles Convg = 0.7121D-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 -0.000854713 0.000656124 0.000387296 2 1 0.000070345 -0.000081165 0.000127813 3 1 -0.000102068 0.000114636 0.000016765 4 6 0.000663085 -0.000045222 0.000162432 5 6 0.002644222 -0.000447916 0.000073452 6 1 -0.000031418 -0.000069444 -0.000023850 7 1 0.000212017 -0.000133667 -0.000001051 8 1 0.000325311 0.000019355 -0.000001722 9 6 -0.002647897 -0.000108567 -0.000356205 10 1 -0.000243047 -0.000091026 0.000010421 11 1 -0.000344599 0.000013651 0.000073113 12 6 -0.000598807 -0.000375935 0.000028885 13 6 0.000843166 0.000608161 -0.000332080 14 1 0.000055343 -0.000095681 0.000021975 15 1 -0.000068835 -0.000086173 -0.000136156 16 1 0.000077897 0.000122869 -0.000051090 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647897 RMS 0.000617538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000016537 Magnitude of corrector gradient = 0.0041142388 Magnitude of analytic gradient = 0.0042784275 Magnitude of difference = 0.0011214829 Angle between gradients (degrees)= 15.1949 Pt 26 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728929 -1.160403 0.276172 2 1 0 1.207370 -2.094865 0.000934 3 1 0 0.697374 -1.111795 1.358725 4 6 0 1.513720 0.001600 -0.279316 5 6 0 1.658512 1.159298 0.328895 6 1 0 1.929973 -0.141475 -1.261774 7 1 0 2.191379 1.974625 -0.122445 8 1 0 1.243789 1.342293 1.301974 9 6 0 -1.657554 1.161080 -0.329079 10 1 0 -2.189683 1.976892 0.122297 11 1 0 -1.242657 1.343579 -1.301978 12 6 0 -1.513583 0.002819 0.279490 13 6 0 -0.730027 -1.159830 -0.276162 14 1 0 -1.929735 -0.140003 1.262000 15 1 0 -1.209021 -2.093900 -0.000873 16 1 0 -0.698827 -1.111095 -1.358832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085302 0.000000 3 H 1.084103 1.752176 0.000000 4 C 1.508215 2.137184 2.142252 0.000000 5 C 2.499583 3.301615 2.672489 1.315732 0.000000 6 H 2.201363 2.435635 3.054150 1.076550 2.072663 7 H 3.482248 4.188585 3.735224 2.092046 1.073505 8 H 2.753333 3.675335 2.514824 2.090646 1.073482 9 C 3.383919 4.349468 3.682435 3.376958 3.380714 10 H 4.287726 5.304140 4.404979 4.216428 3.939511 11 H 3.556351 4.418496 4.107545 3.231774 3.333240 12 C 2.526254 3.446949 2.701008 3.078446 3.376696 13 C 1.560008 2.169004 2.170861 2.526526 3.383721 14 H 3.013564 3.905535 2.802755 3.775326 3.928662 15 H 2.168829 2.416391 2.539169 3.447023 4.349114 16 H 2.171211 2.539754 3.055241 2.701631 3.682412 6 7 8 9 10 6 H 0.000000 7 H 2.417495 0.000000 8 H 3.040595 1.823935 0.000000 9 C 3.928984 3.939395 3.333311 0.000000 10 H 4.834739 4.387893 3.685523 1.073523 0.000000 11 H 3.503225 3.685393 3.600414 1.073302 1.823870 12 C 3.775500 4.216197 3.231527 1.316303 2.092555 13 C 3.013981 4.287546 3.556274 2.499946 3.482584 14 H 4.611592 4.834451 3.502863 2.073266 2.418210 15 H 3.905780 5.303809 4.418270 3.302090 4.189059 16 H 2.803601 4.404953 4.107647 2.672513 3.735245 11 12 13 14 15 11 H 0.000000 12 C 2.090952 0.000000 13 C 2.753570 1.508132 0.000000 14 H 3.040901 1.076525 2.201202 0.000000 15 H 3.675632 2.137193 1.085221 2.435569 0.000000 16 H 2.514837 2.142132 1.084215 3.054000 1.752214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8705088 2.8939137 2.0557752 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4092297058 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689069426 A.U. after 8 cycles Convg = 0.9238D-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 0.000297390 0.000537709 0.000673074 2 1 -0.000098251 0.000102030 0.000157204 3 1 -0.000099980 0.000130187 0.000049510 4 6 0.000461553 -0.000379830 0.000065905 5 6 0.002595895 -0.000317697 0.000165280 6 1 -0.000019277 -0.000050848 -0.000021717 7 1 0.000340430 -0.000032619 -0.000053300 8 1 0.000291228 -0.000000253 0.000059651 9 6 -0.002552951 -0.000988266 0.000336412 10 1 -0.000329524 -0.000054723 0.000057286 11 1 -0.000253258 0.000008202 -0.000182218 12 6 -0.000596061 0.000272123 -0.000421940 13 6 -0.000223428 0.000605690 -0.000803422 14 1 -0.000003919 -0.000008368 0.000029513 15 1 0.000053950 0.000068250 -0.000142723 16 1 0.000136203 0.000108413 0.000031485 ------------------------------------------------------------------- Cartesian Forces: Max 0.002595895 RMS 0.000610574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000022636 Magnitude of corrector gradient = 0.0041213900 Magnitude of analytic gradient = 0.0042301824 Magnitude of difference = 0.0014781147 Angle between gradients (degrees)= 20.3344 Pt 26 Step number 7 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729779 -1.160352 0.276478 2 1 0 1.207005 -2.094943 0.000991 3 1 0 0.697495 -1.111572 1.358964 4 6 0 1.513705 0.001390 -0.279363 5 6 0 1.658693 1.159314 0.329004 6 1 0 1.929891 -0.141559 -1.261870 7 1 0 2.192032 1.974539 -0.122398 8 1 0 1.244602 1.342088 1.302320 9 6 0 -1.657007 1.160788 -0.328666 10 1 0 -2.189746 1.976578 0.122512 11 1 0 -1.241975 1.343456 -1.301850 12 6 0 -1.514171 0.003037 0.279009 13 6 0 -0.731019 -1.159605 -0.276457 14 1 0 -1.931444 -0.139540 1.261137 15 1 0 -1.209586 -2.093689 -0.001058 16 1 0 -0.698130 -1.111130 -1.358788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084941 0.000000 3 H 1.084066 1.752344 0.000000 4 C 1.507695 2.137119 2.142195 0.000000 5 C 2.499298 3.301788 2.672385 1.316025 0.000000 6 H 2.201072 2.435794 3.054258 1.076552 2.072848 7 H 3.482072 4.188817 3.735258 2.092387 1.073688 8 H 2.753107 3.675330 2.514553 2.090839 1.073415 9 C 3.383879 4.348680 3.681765 3.376396 3.380295 10 H 4.288084 5.303769 4.404729 4.216446 3.939675 11 H 3.556401 4.417860 4.107145 3.231159 3.332787 12 C 2.527606 3.447261 2.701874 3.078931 3.377358 13 C 1.561944 2.169740 2.171994 2.527193 3.384478 14 H 3.015580 3.906588 2.804592 3.776514 3.930010 15 H 2.170088 2.416592 2.539916 3.447191 4.349482 16 H 2.171507 2.538982 3.055151 2.700939 3.682143 6 7 8 9 10 6 H 0.000000 7 H 2.417640 0.000000 8 H 3.040706 1.824127 0.000000 9 C 3.928462 3.939523 3.333515 0.000000 10 H 4.834710 4.388618 3.686363 1.073725 0.000000 11 H 3.502513 3.685346 3.600662 1.073642 1.824259 12 C 3.775815 4.217095 3.232809 1.315317 2.091831 13 C 3.014614 4.288452 3.557257 2.498880 3.481767 14 H 4.612534 4.835965 3.504880 2.072111 2.416845 15 H 3.905992 5.304358 4.418868 3.301384 4.188443 16 H 2.802848 4.404890 4.107795 2.672491 3.735386 11 12 13 14 15 11 H 0.000000 12 C 2.090438 0.000000 13 C 2.752784 1.507848 0.000000 14 H 3.040321 1.076578 2.201306 0.000000 15 H 3.675197 2.137164 1.085074 2.435758 0.000000 16 H 2.514757 2.142352 1.083916 3.054351 1.752268 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8715350 2.8931535 2.0555254 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4026800422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689069032 A.U. after 9 cycles Convg = 0.2263D-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 -0.000795192 0.000602745 0.000544761 2 1 0.000053502 -0.000063383 0.000127401 3 1 -0.000045725 0.000116964 0.000050237 4 6 0.000670481 0.000057387 0.000223492 5 6 0.002704541 -0.000562111 -0.000097570 6 1 -0.000034972 -0.000046820 -0.000023246 7 1 0.000226052 -0.000119657 -0.000007046 8 1 0.000258349 0.000016347 0.000090759 9 6 -0.002782990 0.000304277 -0.000521515 10 1 -0.000212329 -0.000125830 -0.000011274 11 1 -0.000312185 0.000009606 0.000062766 12 6 -0.000483445 -0.000764287 0.000226247 13 6 0.000671210 0.000529140 -0.000374476 14 1 0.000057366 -0.000098665 0.000013133 15 1 0.000023439 -0.000000953 -0.000142121 16 1 0.000001897 0.000145241 -0.000161548 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782990 RMS 0.000640871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000024498 Magnitude of corrector gradient = 0.0041454909 Magnitude of analytic gradient = 0.0044400844 Magnitude of difference = 0.0015758046 Angle between gradients (degrees)= 20.7874 Pt 26 Step number 8 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729172 -1.160452 0.276404 2 1 0 1.207408 -2.094947 0.001101 3 1 0 0.697490 -1.111818 1.358954 4 6 0 1.513785 0.001544 -0.279145 5 6 0 1.658486 1.159214 0.328977 6 1 0 1.930049 -0.141405 -1.261622 7 1 0 2.191456 1.974603 -0.122276 8 1 0 1.243659 1.342042 1.302183 9 6 0 -1.657374 1.161195 -0.329144 10 1 0 -2.189352 1.977037 0.122258 11 1 0 -1.242375 1.343568 -1.302120 12 6 0 -1.513652 0.002835 0.279333 13 6 0 -0.730427 -1.159786 -0.276430 14 1 0 -1.930024 -0.139871 1.261772 15 1 0 -1.209096 -2.093848 -0.001021 16 1 0 -0.699137 -1.110987 -1.359140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085256 0.000000 3 H 1.084105 1.752233 0.000000 4 C 1.508140 2.137213 2.142261 0.000000 5 C 2.499448 3.301596 2.672443 1.315656 0.000000 6 H 2.201383 2.435777 3.054230 1.076555 2.072526 7 H 3.482210 4.188652 3.735233 2.092082 1.073566 8 H 2.753071 3.675190 2.514548 2.090574 1.073609 9 C 3.384131 4.349540 3.682614 3.376913 3.380541 10 H 4.287818 5.304122 4.405031 4.216268 3.939216 11 H 3.556523 4.418508 4.107714 3.231706 3.333086 12 C 2.526560 3.447066 2.701329 3.078517 3.376704 13 C 1.560787 2.169505 2.171572 2.526892 3.383960 14 H 3.013945 3.905777 2.803205 3.775479 3.928757 15 H 2.169118 2.416504 2.539484 3.447042 4.349061 16 H 2.171984 2.540343 3.055912 2.702062 3.682654 6 7 8 9 10 6 H 0.000000 7 H 2.417422 0.000000 8 H 3.040533 1.824153 0.000000 9 C 3.928854 3.939279 3.333155 0.000000 10 H 4.834499 4.387628 3.685241 1.073481 0.000000 11 H 3.503008 3.685299 3.600383 1.073391 1.823979 12 C 3.775503 4.216275 3.231479 1.316319 2.092538 13 C 3.014273 4.287838 3.556428 2.499793 3.482395 14 H 4.611690 4.834582 3.502851 2.073191 2.418066 15 H 3.905813 5.303842 4.418108 3.302109 4.189058 16 H 2.803965 4.405249 4.107852 2.672438 3.735127 11 12 13 14 15 11 H 0.000000 12 C 2.090968 0.000000 13 C 2.753346 1.507979 0.000000 14 H 3.040887 1.076531 2.201210 0.000000 15 H 3.675567 2.137155 1.085101 2.435654 0.000000 16 H 2.514598 2.142108 1.084261 3.054068 1.752301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8703854 2.8937200 2.0556881 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4017916965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689068885 A.U. after 9 cycles Convg = 0.1978D-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 -0.000001242 0.000561728 0.000508474 2 1 -0.000085412 0.000084403 0.000152489 3 1 -0.000127741 0.000128781 0.000032135 4 6 0.000484242 -0.000445544 -0.000003287 5 6 0.002592015 -0.000198614 0.000305964 6 1 -0.000023233 -0.000071611 -0.000018543 7 1 0.000302069 -0.000064166 -0.000034438 8 1 0.000335994 0.000008155 -0.000023710 9 6 -0.002506208 -0.001022875 0.000264452 10 1 -0.000339268 -0.000028703 0.000063095 11 1 -0.000281249 0.000013852 -0.000120816 12 6 -0.000660915 0.000334865 -0.000414945 13 6 0.000134321 0.000614955 -0.000681896 14 1 0.000013302 -0.000025288 0.000030052 15 1 -0.000001334 0.000010751 -0.000139602 16 1 0.000164660 0.000099312 0.000080576 ------------------------------------------------------------------- Cartesian Forces: Max 0.002592015 RMS 0.000602159 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000017024 Magnitude of corrector gradient = 0.0041650283 Magnitude of analytic gradient = 0.0041718803 Magnitude of difference = 0.0013539543 Angle between gradients (degrees)= 18.6928 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000252022 Current lowest Hessian eigenvalue = 0.0000134323 Pt 26 Step number 9 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31054 NET REACTION COORDINATE UP TO THIS POINT = 8.12573 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 9 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 0.727353 -1.154264 0.282377 2 1 0 1.203378 -2.092727 0.018350 3 1 0 0.687886 -1.095776 1.364502 4 6 0 1.519317 -0.000714 -0.278517 5 6 0 1.686274 1.155339 0.330299 6 1 0 1.924678 -0.148938 -1.264917 7 1 0 2.226623 1.963291 -0.125400 8 1 0 1.283313 1.343252 1.307170 9 6 0 -1.683003 1.156817 -0.329131 10 1 0 -2.223726 1.965517 0.125695 11 1 0 -1.276927 1.344982 -1.305462 12 6 0 -1.521110 0.001073 0.277212 13 6 0 -0.728834 -1.153752 -0.282189 14 1 0 -1.930711 -0.146768 1.261959 15 1 0 -1.207465 -2.091463 -0.018670 16 1 0 -0.687112 -1.096104 -1.363814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084906 0.000000 3 H 1.084423 1.752646 0.000000 4 C 1.507477 2.136461 2.142417 0.000000 5 C 2.501218 3.298550 2.670931 1.317190 0.000000 6 H 2.199633 2.438311 3.056141 1.076695 2.074292 7 H 3.483281 4.185567 3.734355 2.093094 1.073511 8 H 2.756244 3.670613 2.511310 2.091972 1.073297 9 C 3.394827 4.360215 3.682890 3.405479 3.433202 10 H 4.297260 5.312806 4.402685 4.247331 3.998293 11 H 3.575556 4.440972 4.116612 3.268714 3.390021 12 C 2.527928 3.445844 2.695356 3.090798 3.409173 13 C 1.561799 2.169203 2.173028 2.526597 3.397027 14 H 3.006649 3.893050 2.787147 3.781150 3.955510 15 H 2.170827 2.411128 2.548905 3.445880 4.363167 16 H 2.171184 2.545111 3.055214 2.691854 3.684017 6 7 8 9 10 6 H 0.000000 7 H 2.418922 0.000000 8 H 3.041975 1.823880 0.000000 9 C 3.949184 3.997134 3.392826 0.000000 10 H 4.859421 4.457427 3.752655 1.073891 0.000000 11 H 3.533230 3.748295 3.657961 1.074023 1.824747 12 C 3.778110 4.249459 3.275218 1.315144 2.091809 13 C 3.002754 4.298287 3.579082 2.500274 3.482945 14 H 4.609678 4.864210 3.542903 2.071777 2.416340 15 H 3.890611 5.314639 4.445121 3.297551 4.184819 16 H 2.779991 4.402661 4.119126 2.671708 3.735417 11 12 13 14 15 11 H 0.000000 12 C 2.090591 0.000000 13 C 2.755207 1.508062 0.000000 14 H 3.040460 1.076734 2.200663 0.000000 15 H 3.670124 2.136499 1.085279 2.438224 0.000000 16 H 2.512009 2.142969 1.083964 3.056544 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): 4.9007879 2.8428725 2.0366798 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0109637803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689451037 A.U. after 10 cycles Convg = 0.3569D-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 -0.001059168 0.000535207 0.000696273 2 1 0.000172747 -0.000092011 0.000101807 3 1 -0.000057168 0.000058501 -0.000207090 4 6 0.000821630 0.001432044 0.000955014 5 6 0.002067949 -0.001980418 -0.001043862 6 1 -0.000007253 0.000117129 0.000057219 7 1 0.000259605 -0.000054958 -0.000074069 8 1 0.000168277 -0.000065279 0.000248504 9 6 -0.002428278 0.000566104 -0.000829849 10 1 -0.000093509 -0.000226280 -0.000068334 11 1 -0.000329087 -0.000016508 0.000258101 12 6 -0.000246945 -0.000884495 0.000379473 13 6 0.000607719 0.000507295 -0.000164154 14 1 0.000105468 -0.000104962 -0.000048053 15 1 0.000129862 0.000063606 -0.000118127 16 1 -0.000111849 0.000145025 -0.000142852 ------------------------------------------------------------------- Cartesian Forces: Max 0.002428278 RMS 0.000707170 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726253 -1.154175 0.281955 2 1 0 1.205477 -2.092179 0.018730 3 1 0 0.686149 -1.096427 1.363607 4 6 0 1.520308 0.000203 -0.277345 5 6 0 1.684915 1.154374 0.329481 6 1 0 1.928164 -0.147367 -1.262711 7 1 0 2.226420 1.962546 -0.125296 8 1 0 1.280183 1.342486 1.306296 9 6 0 -1.684113 1.157092 -0.330234 10 1 0 -2.223803 1.965622 0.124992 11 1 0 -1.279360 1.344646 -1.306269 12 6 0 -1.519871 0.000809 0.278099 13 6 0 -0.727631 -1.153797 -0.281998 14 1 0 -1.926992 -0.147196 1.263670 15 1 0 -1.205348 -2.091571 -0.018261 16 1 0 -0.689365 -1.095372 -1.364273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085722 0.000000 3 H 1.083935 1.752118 0.000000 4 C 1.508618 2.136549 2.142695 0.000000 5 C 2.500138 3.296442 2.670778 1.314323 0.000000 6 H 2.200964 2.438577 3.056283 1.076601 2.070936 7 H 3.482859 4.183762 3.734513 2.091053 1.073868 8 H 2.754892 3.668832 2.510868 2.089810 1.073947 9 C 3.395084 4.362254 3.683149 3.407272 3.433014 10 H 4.296580 5.313850 4.402060 4.247719 3.997251 11 H 3.576178 4.443175 4.117075 3.271751 3.390990 12 C 2.525684 3.446069 2.692356 3.090503 3.406466 13 C 1.559430 2.169770 2.170272 2.526849 3.394398 14 H 3.002912 3.891682 2.782001 3.778932 3.951287 15 H 2.167931 2.411109 2.545120 3.445554 4.360127 16 H 2.171981 2.548872 3.055057 2.695246 3.683391 6 7 8 9 10 6 H 0.000000 7 H 2.415451 0.000000 8 H 3.039628 1.824636 0.000000 9 C 3.952173 3.997877 3.391113 0.000000 10 H 4.860995 4.457256 3.749892 1.073414 0.000000 11 H 3.537826 3.750599 3.657426 1.073148 1.823757 12 C 3.779550 4.248039 3.270717 1.316827 2.092714 13 C 3.004654 4.296809 3.575671 2.501478 3.483525 14 H 4.609211 4.861180 3.536515 2.073809 2.418405 15 H 3.891976 5.312660 4.441291 3.298538 4.185522 16 H 2.785765 4.403150 4.117550 2.670647 3.733912 11 12 13 14 15 11 H 0.000000 12 C 2.091402 0.000000 13 C 2.756040 1.508134 0.000000 14 H 3.041316 1.076570 2.200182 0.000000 15 H 3.670427 2.136542 1.084985 2.438178 0.000000 16 H 2.511006 2.142135 1.084527 3.055625 1.752256 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9024561 2.8439707 2.0374196 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0547642497 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689449082 A.U. after 9 cycles Convg = 0.6243D-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 0.000675873 0.000422917 0.000301479 2 1 -0.000302801 0.000265906 0.000144416 3 1 -0.000020831 0.000150593 0.000186232 4 6 -0.000069037 -0.001904917 -0.000779382 5 6 0.002550155 0.001462609 0.001284803 6 1 -0.000056636 -0.000165880 -0.000047529 7 1 0.000117290 -0.000194657 0.000082331 8 1 0.000320044 0.000016040 -0.000187502 9 6 -0.002126186 -0.001700379 0.000852237 10 1 -0.000319463 0.000000130 0.000082300 11 1 -0.000125794 0.000000994 -0.000348751 12 6 -0.000547457 0.000928935 -0.000771019 13 6 -0.000137465 0.000698017 -0.001000413 14 1 -0.000015276 0.000069743 0.000032821 15 1 -0.000122422 -0.000079824 -0.000076307 16 1 0.000180007 0.000029774 0.000244283 ------------------------------------------------------------------- Cartesian Forces: Max 0.002550155 RMS 0.000756994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000141609 Magnitude of corrector gradient = 0.0036422384 Magnitude of analytic gradient = 0.0052446077 Magnitude of difference = 0.0042350511 Angle between gradients (degrees)= 53.2919 Pt 27 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 0.727150 -1.154337 0.282127 2 1 0 1.202724 -2.092547 0.017856 3 1 0 0.688154 -1.095798 1.364224 4 6 0 1.518723 -0.000756 -0.278701 5 6 0 1.686073 1.155323 0.330525 6 1 0 1.923994 -0.148613 -1.265082 7 1 0 2.226830 1.963018 -0.124973 8 1 0 1.283696 1.342667 1.307512 9 6 0 -1.682863 1.156466 -0.329330 10 1 0 -2.224103 1.964990 0.125264 11 1 0 -1.277548 1.344300 -1.305869 12 6 0 -1.520322 0.001372 0.277485 13 6 0 -0.728726 -1.153530 -0.282056 14 1 0 -1.928868 -0.146085 1.262584 15 1 0 -1.207537 -2.091243 -0.018499 16 1 0 -0.687737 -1.095916 -1.363576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084550 0.000000 3 H 1.084380 1.752426 0.000000 4 C 1.507271 2.136210 2.142000 0.000000 5 C 2.501280 3.298492 2.670566 1.317452 0.000000 6 H 2.199494 2.438245 3.055766 1.076593 2.074323 7 H 3.483198 4.185308 3.733843 2.093193 1.073437 8 H 2.756117 3.670213 2.510776 2.091912 1.073084 9 C 3.394385 4.359270 3.682735 3.404685 3.432949 10 H 4.297057 5.312089 4.402804 4.246892 3.998396 11 H 3.575435 4.440261 4.116730 3.268544 3.390655 12 C 2.527215 3.444835 2.694838 3.089522 3.408135 13 C 1.561371 2.168456 2.172814 2.525852 3.396662 14 H 3.005378 3.891649 2.785873 3.779228 3.953504 15 H 2.170526 2.410536 2.548819 3.445336 4.362911 16 H 2.171096 2.544695 3.055154 2.691616 3.684159 6 7 8 9 10 6 H 0.000000 7 H 2.418790 0.000000 8 H 3.041733 1.823829 0.000000 9 C 3.948200 3.997248 3.393287 0.000000 10 H 4.858713 4.457963 3.753619 1.073921 0.000000 11 H 3.532750 3.749399 3.659199 1.073868 1.824655 12 C 3.776946 4.248668 3.274530 1.314871 2.091476 13 C 3.002186 4.298007 3.578767 2.499739 3.482417 14 H 4.607998 4.862454 3.541040 2.071557 2.416050 15 H 3.890279 5.314438 4.444804 3.296993 4.184148 16 H 2.779968 4.402944 4.119217 2.670799 3.734462 11 12 13 14 15 11 H 0.000000 12 C 2.090313 0.000000 13 C 2.754734 1.507817 0.000000 14 H 3.040135 1.076603 2.200273 0.000000 15 H 3.669493 2.136464 1.085370 2.438264 0.000000 16 H 2.511148 2.142503 1.083828 3.056027 1.752169 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9016387 2.8439648 2.0374754 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0420752842 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689447722 A.U. after 9 cycles Convg = 0.6597D-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 -0.001065330 0.000689704 0.000742883 2 1 0.000329546 -0.000289503 0.000057908 3 1 -0.000089945 0.000027219 -0.000172034 4 6 0.001001513 0.001812259 0.001126280 5 6 0.002101822 -0.002404202 -0.001296448 6 1 0.000003866 0.000101847 -0.000019578 7 1 0.000248296 0.000003383 -0.000097066 8 1 0.000100955 -0.000005063 0.000381896 9 6 -0.002609772 0.000878551 -0.000847988 10 1 -0.000033049 -0.000201960 -0.000070974 11 1 -0.000295528 -0.000002843 0.000148668 12 6 -0.000267427 -0.001131354 0.000469244 13 6 0.000452938 0.000360252 -0.000106165 14 1 0.000038852 -0.000106139 0.000033042 15 1 0.000130921 0.000118851 -0.000108103 16 1 -0.000047658 0.000149001 -0.000241565 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609772 RMS 0.000798237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000167664 Magnitude of corrector gradient = 0.0038822098 Magnitude of analytic gradient = 0.0055303500 Magnitude of difference = 0.0045761724 Angle between gradients (degrees)= 54.8604 Pt 27 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 0.726356 -1.154399 0.281774 2 1 0 1.205528 -2.092485 0.018537 3 1 0 0.686610 -1.096481 1.363450 4 6 0 1.519774 0.000107 -0.277767 5 6 0 1.685166 1.154058 0.329684 6 1 0 1.926323 -0.147312 -1.263714 7 1 0 2.226436 1.962179 -0.125198 8 1 0 1.281448 1.341886 1.306859 9 6 0 -1.683563 1.157246 -0.329942 10 1 0 -2.222889 1.965694 0.125510 11 1 0 -1.279037 1.344849 -1.306224 12 6 0 -1.519636 0.001191 0.278145 13 6 0 -0.728201 -1.153717 -0.281946 14 1 0 -1.927199 -0.146522 1.263622 15 1 0 -1.206455 -2.091235 -0.018064 16 1 0 -0.689476 -1.095416 -1.364059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085774 0.000000 3 H 1.083955 1.752167 0.000000 4 C 1.508469 2.136700 2.142489 0.000000 5 C 2.500117 3.296499 2.670339 1.314517 0.000000 6 H 2.200608 2.438731 3.056108 1.076618 2.071386 7 H 3.482660 4.183684 3.733971 2.091023 1.073755 8 H 2.755062 3.668848 2.510512 2.090026 1.073843 9 C 3.394938 4.362228 3.683012 3.406326 3.432703 10 H 4.296212 5.313596 4.401658 4.246609 3.996665 11 H 3.576251 4.443345 4.117161 3.270993 3.391032 12 C 2.525843 3.446360 2.692637 3.089830 3.406247 13 C 1.559973 2.170457 2.170782 2.526800 3.394740 14 H 3.003530 3.892426 2.782873 3.778756 3.951320 15 H 2.168714 2.412261 2.545940 3.445791 4.360542 16 H 2.171826 2.548875 3.054983 2.694622 3.683453 6 7 8 9 10 6 H 0.000000 7 H 2.415831 0.000000 8 H 3.039970 1.824432 0.000000 9 C 3.950326 3.997240 3.391829 0.000000 10 H 4.859084 4.456384 3.750347 1.073265 0.000000 11 H 3.535913 3.750234 3.658456 1.073295 1.823778 12 C 3.778097 4.247495 3.271359 1.316474 2.092160 13 C 3.003867 4.296889 3.576454 2.501113 3.482934 14 H 4.608367 4.860877 3.537322 2.073310 2.417476 15 H 3.891628 5.312850 4.442004 3.298109 4.184784 16 H 2.784129 4.402977 4.118106 2.670597 3.733706 11 12 13 14 15 11 H 0.000000 12 C 2.091298 0.000000 13 C 2.755974 1.507940 0.000000 14 H 3.041119 1.076611 2.200185 0.000000 15 H 3.670326 2.136368 1.085034 2.438052 0.000000 16 H 2.511139 2.142090 1.084375 3.055661 1.752320 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9023838 2.8444356 2.0377178 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0610050516 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689448846 A.U. after 9 cycles Convg = 0.4919D-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 0.000419161 0.000385260 0.000342257 2 1 -0.000337968 0.000308009 0.000122547 3 1 -0.000042479 0.000133610 0.000171110 4 6 -0.000007922 -0.001724395 -0.000660659 5 6 0.002549238 0.001184450 0.001060609 6 1 -0.000022656 -0.000099806 -0.000024607 7 1 0.000146939 -0.000119676 0.000041935 8 1 0.000291971 -0.000007678 -0.000117544 9 6 -0.002099944 -0.001348560 0.000498738 10 1 -0.000374822 0.000105479 0.000104667 11 1 -0.000153964 -0.000008389 -0.000243805 12 6 -0.000602333 0.000591451 -0.000537361 13 6 0.000130628 0.000588610 -0.000832840 14 1 0.000039716 0.000037017 0.000025395 15 1 -0.000055442 -0.000065030 -0.000088733 16 1 0.000119876 0.000039647 0.000138291 ------------------------------------------------------------------- Cartesian Forces: Max 0.002549238 RMS 0.000679061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000115270 Magnitude of corrector gradient = 0.0037966882 Magnitude of analytic gradient = 0.0047046731 Magnitude of difference = 0.0036591884 Angle between gradients (degrees)= 49.5885 Pt 27 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 0.727195 -1.154220 0.282100 2 1 0 1.203702 -2.092034 0.017548 3 1 0 0.688001 -1.096308 1.364029 4 6 0 1.518935 -0.000187 -0.278229 5 6 0 1.685221 1.155318 0.330308 6 1 0 1.925281 -0.147588 -1.264236 7 1 0 2.225624 1.963287 -0.125043 8 1 0 1.281809 1.342732 1.307322 9 6 0 -1.683508 1.156426 -0.329974 10 1 0 -2.224470 1.965134 0.124582 11 1 0 -1.278330 1.343749 -1.306516 12 6 0 -1.519764 0.001090 0.277729 13 6 0 -0.728072 -1.153905 -0.281901 14 1 0 -1.927256 -0.146180 1.263266 15 1 0 -1.206423 -2.091480 -0.017802 16 1 0 -0.688283 -1.096378 -1.363616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084685 0.000000 3 H 1.084187 1.752264 0.000000 4 C 1.507518 2.136043 2.142182 0.000000 5 C 2.500821 3.297723 2.670740 1.316496 0.000000 6 H 2.199971 2.438138 3.055930 1.076593 2.073104 7 H 3.482801 4.184529 3.733998 2.092392 1.073402 8 H 2.755621 3.669773 2.510924 2.091323 1.073509 9 C 3.394880 4.359960 3.683547 3.405301 3.432829 10 H 4.297384 5.312667 4.403538 4.247096 3.997976 11 H 3.575706 4.440522 4.117299 3.269286 3.390772 12 C 2.526576 3.444725 2.694171 3.089140 3.406896 13 C 1.560736 2.168296 2.172019 2.525890 3.395776 14 H 3.004154 3.891151 2.784325 3.778062 3.951494 15 H 2.169626 2.410384 2.547286 3.445127 4.361707 16 H 2.171475 2.545300 3.055194 2.692863 3.684161 6 7 8 9 10 6 H 0.000000 7 H 2.417386 0.000000 8 H 3.041055 1.824156 0.000000 9 C 3.949261 3.996791 3.392426 0.000000 10 H 4.859305 4.457090 3.752366 1.073903 0.000000 11 H 3.533978 3.749321 3.658751 1.073729 1.824648 12 C 3.777314 4.247397 3.272442 1.315644 2.092256 13 C 3.002988 4.297186 3.577491 2.500560 3.483222 14 H 4.607636 4.860418 3.537923 2.072344 2.417144 15 H 3.891000 5.313340 4.443091 3.297568 4.184831 16 H 2.782229 4.403007 4.118790 2.670959 3.734630 11 12 13 14 15 11 H 0.000000 12 C 2.090659 0.000000 13 C 2.755157 1.507970 0.000000 14 H 3.040521 1.076578 2.200248 0.000000 15 H 3.669707 2.136438 1.085180 2.438222 0.000000 16 H 2.511103 2.142385 1.083975 3.055887 1.752116 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9013315 2.8445820 2.0377318 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0516404686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689450477 A.U. after 9 cycles Convg = 0.2465D-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 -0.000637494 0.000633850 0.000524965 2 1 0.000246476 -0.000250127 0.000088794 3 1 -0.000066819 0.000070270 -0.000032078 4 6 0.000796347 0.000760110 0.000550215 5 6 0.002073870 -0.001294404 -0.000363298 6 1 -0.000040730 -0.000010507 -0.000039872 7 1 0.000283092 0.000033649 -0.000074473 8 1 0.000233117 -0.000006923 0.000105882 9 6 -0.002397762 -0.000068441 -0.000262740 10 1 -0.000054502 -0.000230002 -0.000055219 11 1 -0.000304432 0.000009301 0.000035793 12 6 -0.000434609 -0.000307357 -0.000004369 13 6 0.000230130 0.000591737 -0.000287573 14 1 -0.000000736 -0.000062814 0.000036978 15 1 0.000026920 0.000014882 -0.000090301 16 1 0.000047131 0.000116775 -0.000132705 ------------------------------------------------------------------- Cartesian Forces: Max 0.002397762 RMS 0.000573681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000044942 Magnitude of corrector gradient = 0.0036816960 Magnitude of analytic gradient = 0.0039745754 Magnitude of difference = 0.0021947035 Angle between gradients (degrees)= 33.0338 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000055009 Current lowest Hessian eigenvalue = 0.0000433172 Pt 27 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 0.726432 -1.154690 0.281646 2 1 0 1.204522 -2.092746 0.017674 3 1 0 0.687616 -1.096824 1.363537 4 6 0 1.519141 -0.000280 -0.278336 5 6 0 1.685913 1.154331 0.330352 6 1 0 1.924468 -0.147621 -1.264794 7 1 0 2.226343 1.962733 -0.124684 8 1 0 1.282621 1.341445 1.307450 9 6 0 -1.682821 1.156989 -0.329646 10 1 0 -2.221584 1.965858 0.125539 11 1 0 -1.277463 1.344606 -1.305955 12 6 0 -1.520046 0.001744 0.277787 13 6 0 -0.728719 -1.153579 -0.281835 14 1 0 -1.928350 -0.145597 1.263041 15 1 0 -1.207653 -2.090892 -0.017597 16 1 0 -0.689286 -1.096090 -1.363693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085449 0.000000 3 H 1.084132 1.752255 0.000000 4 C 1.508188 2.136591 2.142333 0.000000 5 C 2.500910 3.297425 2.670537 1.315842 0.000000 6 H 2.200217 2.438557 3.055964 1.076615 2.072795 7 H 3.483269 4.184650 3.734082 2.092167 1.073609 8 H 2.755414 3.669235 2.510445 2.090666 1.073488 9 C 3.394413 4.360981 3.683139 3.405065 3.432779 10 H 4.295694 5.312448 4.401830 4.245214 3.996130 11 H 3.575270 4.441580 4.116832 3.268901 3.390472 12 C 2.526661 3.446421 2.694342 3.089650 3.407256 13 C 1.560441 2.170060 2.171745 2.526457 3.395831 14 H 3.004875 3.893226 2.785356 3.779174 3.952545 15 H 2.169494 2.412433 2.547105 3.445874 4.361796 16 H 2.171367 2.547157 3.055101 2.693687 3.684529 6 7 8 9 10 6 H 0.000000 7 H 2.417555 0.000000 8 H 3.040678 1.824175 0.000000 9 C 3.948296 3.996598 3.392337 0.000000 10 H 4.856909 4.454961 3.750501 1.073186 0.000000 11 H 3.532817 3.748885 3.658404 1.073637 1.823868 12 C 3.777108 4.247692 3.272605 1.315318 2.091190 13 C 3.002925 4.297497 3.577214 2.500264 3.482167 14 H 4.608054 4.861307 3.538870 2.072116 2.416224 15 H 3.891270 5.313725 4.442764 3.297255 4.183989 16 H 2.782280 4.403684 4.118859 2.670718 3.733802 11 12 13 14 15 11 H 0.000000 12 C 2.090542 0.000000 13 C 2.755153 1.508028 0.000000 14 H 3.040411 1.076637 2.200406 0.000000 15 H 3.669794 2.136345 1.085245 2.437952 0.000000 16 H 2.511232 2.142396 1.084102 3.055888 1.752230 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9018691 2.8444674 2.0377008 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0564862999 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689449777 A.U. after 8 cycles Convg = 0.9070D-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 -0.000010995 0.000550011 0.000512130 2 1 -0.000175059 0.000149625 0.000096135 3 1 -0.000096038 0.000098370 0.000030152 4 6 0.000402725 -0.000198006 0.000139463 5 6 0.002226881 -0.000452302 -0.000020624 6 1 0.000004960 -0.000001667 -0.000012968 7 1 0.000227727 -0.000093043 -0.000018480 8 1 0.000245140 0.000009251 0.000140459 9 6 -0.002128890 0.000010000 -0.000500120 10 1 -0.000429974 0.000159765 0.000109856 11 1 -0.000258088 -0.000019721 -0.000028193 12 6 -0.000342654 -0.000712150 0.000174298 13 6 0.000150908 0.000409776 -0.000472460 14 1 0.000072477 -0.000044890 0.000022256 15 1 0.000067696 0.000030839 -0.000119205 16 1 0.000043186 0.000104141 -0.000052700 ------------------------------------------------------------------- Cartesian Forces: Max 0.002226881 RMS 0.000507389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000007962 Magnitude of corrector gradient = 0.0034624103 Magnitude of analytic gradient = 0.0035152964 Magnitude of difference = 0.0010178865 Angle between gradients (degrees)= 16.7538 Pt 27 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 0.727173 -1.154131 0.281927 2 1 0 1.204826 -2.091843 0.017348 3 1 0 0.687348 -1.096979 1.363615 4 6 0 1.519673 0.000297 -0.277654 5 6 0 1.684454 1.154760 0.329870 6 1 0 1.927022 -0.146736 -1.263324 7 1 0 2.224805 1.963181 -0.125118 8 1 0 1.280093 1.342396 1.306929 9 6 0 -1.684079 1.156831 -0.330530 10 1 0 -2.224289 1.965752 0.124379 11 1 0 -1.279393 1.343674 -1.306988 12 6 0 -1.519227 0.000800 0.278232 13 6 0 -0.727981 -1.154046 -0.281842 14 1 0 -1.925772 -0.146380 1.264154 15 1 0 -1.205529 -2.091610 -0.017184 16 1 0 -0.689391 -1.096418 -1.363864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085107 0.000000 3 H 1.083929 1.752134 0.000000 4 C 1.507943 2.136166 2.142555 0.000000 5 C 2.499932 3.296686 2.670800 1.314922 0.000000 6 H 2.200519 2.438264 3.056233 1.076614 2.071472 7 H 3.482273 4.183763 3.734258 2.091266 1.073564 8 H 2.754813 3.669152 2.510998 2.090342 1.073946 9 C 3.395554 4.361270 3.684217 3.406523 3.432659 10 H 4.297630 5.313602 4.403823 4.247575 3.997275 11 H 3.576309 4.441619 4.117885 3.270926 3.391073 12 C 2.525904 3.444950 2.692981 3.089324 3.405563 13 C 1.560547 2.169037 2.171161 2.526752 3.394792 14 H 3.003073 3.891015 2.782432 3.777536 3.949631 15 H 2.168794 2.410602 2.545364 3.445380 4.360202 16 H 2.172236 2.546895 3.055250 2.694921 3.683975 6 7 8 9 10 6 H 0.000000 7 H 2.415769 0.000000 8 H 3.040103 1.824449 0.000000 9 C 3.950879 3.996470 3.391464 0.000000 10 H 4.860217 4.456085 3.750693 1.073835 0.000000 11 H 3.536145 3.749668 3.658351 1.073383 1.824451 12 C 3.778200 4.246341 3.270213 1.316881 2.093279 13 C 3.004500 4.296582 3.576140 2.501329 3.483833 14 H 4.607837 4.858767 3.534948 2.073594 2.418533 15 H 3.892079 5.312267 4.441170 3.298419 4.185702 16 H 2.785250 4.403201 4.118229 2.671014 3.734657 11 12 13 14 15 11 H 0.000000 12 C 2.091352 0.000000 13 C 2.755646 1.507787 0.000000 14 H 3.041190 1.076560 2.200045 0.000000 15 H 3.670181 2.136319 1.084953 2.438134 0.000000 16 H 2.511052 2.142194 1.084243 3.055763 1.752243 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9014340 2.8447114 2.0377935 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0547751058 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689446729 A.U. after 9 cycles Convg = 0.3751D-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 -0.000191331 0.000437806 0.000207063 2 1 0.000022623 -0.000049274 0.000131295 3 1 -0.000008708 0.000139278 0.000160327 4 6 0.000295182 -0.001066052 -0.000420260 5 6 0.002292637 0.000663668 0.000928539 6 1 -0.000069607 -0.000131967 -0.000037985 7 1 0.000243687 -0.000036858 -0.000004769 8 1 0.000341338 -0.000016372 -0.000180969 9 6 -0.002160191 -0.001549916 0.000785596 10 1 -0.000109563 -0.000234137 -0.000031858 11 1 -0.000240518 0.000019615 -0.000205147 12 6 -0.000772375 0.001126293 -0.000773141 13 6 0.000355097 0.000709720 -0.000580187 14 1 -0.000018515 0.000013874 0.000036947 15 1 -0.000105844 -0.000098540 -0.000081594 16 1 0.000126089 0.000072862 0.000066141 ------------------------------------------------------------------- Cartesian Forces: Max 0.002292637 RMS 0.000643361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000044853 Magnitude of corrector gradient = 0.0033909426 Magnitude of analytic gradient = 0.0044573359 Magnitude of difference = 0.0027932677 Angle between gradients (degrees)= 38.7840 Pt 27 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 0.726635 -1.154647 0.281783 2 1 0 1.203449 -2.092825 0.017473 3 1 0 0.688600 -1.096344 1.363989 4 6 0 1.518402 -0.000610 -0.278861 5 6 0 1.686064 1.155019 0.330796 6 1 0 1.922772 -0.148019 -1.265695 7 1 0 2.226160 1.963284 -0.124717 8 1 0 1.284028 1.341817 1.307965 9 6 0 -1.682205 1.156431 -0.329276 10 1 0 -2.221825 1.965405 0.125502 11 1 0 -1.276936 1.344194 -1.305889 12 6 0 -1.520432 0.001895 0.277336 13 6 0 -0.728552 -1.153548 -0.281777 14 1 0 -1.929152 -0.145228 1.262484 15 1 0 -1.208057 -2.090980 -0.017752 16 1 0 -0.688181 -1.096437 -1.363396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085075 0.000000 3 H 1.084442 1.752469 0.000000 4 C 1.507653 2.136439 2.141999 0.000000 5 C 2.501492 3.298420 2.670404 1.317297 0.000000 6 H 2.199712 2.438486 3.055771 1.076608 2.074300 7 H 3.483577 4.185472 3.733853 2.093218 1.073540 8 H 2.756097 3.669963 2.510439 2.091665 1.073027 9 C 3.393669 4.359461 3.682779 3.403700 3.432336 10 H 4.295644 5.311628 4.402128 4.244764 3.996306 11 H 3.574801 4.440348 4.116772 3.267598 3.390264 12 C 2.527235 3.445998 2.695694 3.089316 3.407956 13 C 1.560503 2.168967 2.172588 2.525485 3.396335 14 H 3.005645 3.893118 2.787032 3.779191 3.953285 15 H 2.170132 2.411764 2.548690 3.445491 4.362789 16 H 2.170646 2.545162 3.055185 2.691851 3.684613 6 7 8 9 10 6 H 0.000000 7 H 2.418983 0.000000 8 H 3.041601 1.823845 0.000000 9 C 3.946433 3.996020 3.393150 0.000000 10 H 4.855890 4.455018 3.752077 1.073522 0.000000 11 H 3.530785 3.748350 3.659341 1.073905 1.824171 12 C 3.776118 4.248017 3.274535 1.314193 2.090545 13 C 3.001450 4.297631 3.578352 2.499543 3.481896 14 H 4.607495 4.861766 3.540889 2.070990 2.415193 15 H 3.890315 5.314353 4.444335 3.296596 4.183599 16 H 2.779589 4.403363 4.119570 2.670750 3.734134 11 12 13 14 15 11 H 0.000000 12 C 2.089895 0.000000 13 C 2.754676 1.508220 0.000000 14 H 3.039787 1.076668 2.200657 0.000000 15 H 3.669395 2.136535 1.085548 2.438223 0.000000 16 H 2.511298 2.142656 1.083877 3.056149 1.752183 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9015847 2.8449416 2.0379564 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0597226820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689441272 A.U. after 9 cycles Convg = 0.6126D-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 -0.000398170 0.000619096 0.000838102 2 1 0.000062131 -0.000022434 0.000083361 3 1 -0.000153969 0.000035787 -0.000201253 4 6 0.000864629 0.001553200 0.001032415 5 6 0.002129633 -0.002189974 -0.001286215 6 1 0.000021215 0.000105198 -0.000003589 7 1 0.000241338 -0.000069797 -0.000057103 8 1 0.000102330 0.000009316 0.000433318 9 6 -0.002517961 0.001497571 -0.001383007 10 1 -0.000265276 0.000007083 0.000020269 11 1 -0.000283239 -0.000019587 0.000168243 12 6 0.000014038 -0.002002721 0.000900741 13 6 -0.000079424 0.000259440 -0.000182407 14 1 0.000080541 -0.000125381 0.000003531 15 1 0.000208518 0.000191119 -0.000147557 16 1 -0.000026333 0.000152083 -0.000218848 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517961 RMS 0.000824231 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000146933 Magnitude of corrector gradient = 0.0036293479 Magnitude of analytic gradient = 0.0057104433 Magnitude of difference = 0.0047246262 Angle between gradients (degrees)= 55.5310 Pt 27 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 0.726852 -1.154294 0.281835 2 1 0 1.205393 -2.092203 0.017911 3 1 0 0.686246 -1.097037 1.363324 4 6 0 1.519856 0.000314 -0.277423 5 6 0 1.684115 1.154146 0.329495 6 1 0 1.927106 -0.146609 -1.263178 7 1 0 2.225329 1.962507 -0.125286 8 1 0 1.280458 1.341859 1.306990 9 6 0 -1.683684 1.157417 -0.330514 10 1 0 -2.223338 1.966053 0.124997 11 1 0 -1.280212 1.344280 -1.307160 12 6 0 -1.518815 0.000828 0.278541 13 6 0 -0.728335 -1.153905 -0.281959 14 1 0 -1.925166 -0.146420 1.264540 15 1 0 -1.205592 -2.091527 -0.017520 16 1 0 -0.689953 -1.095675 -1.364181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085510 0.000000 3 H 1.083765 1.752143 0.000000 4 C 1.508226 2.136525 2.142694 0.000000 5 C 2.499504 3.296217 2.670650 1.314024 0.000000 6 H 2.200705 2.438728 3.056397 1.076639 2.070656 7 H 3.482187 4.183474 3.734374 2.090703 1.073865 8 H 2.754669 3.668807 2.510871 2.089837 1.074091 9 C 3.395536 4.362132 3.683506 3.406520 3.431864 10 H 4.297067 5.313860 4.402460 4.247067 3.996148 11 H 3.577161 4.443362 4.118067 3.272153 3.391463 12 C 2.525339 3.445289 2.691535 3.089113 3.404629 13 C 1.560588 2.170169 2.170537 2.527174 3.394244 14 H 3.002452 3.891087 2.780810 3.777216 3.948758 15 H 2.168492 2.411245 2.544562 3.445492 4.359498 16 H 2.172588 2.548643 3.055030 2.695457 3.683264 6 7 8 9 10 6 H 0.000000 7 H 2.414976 0.000000 8 H 3.039647 1.824664 0.000000 9 C 3.950715 3.996332 3.391397 0.000000 10 H 4.859687 4.455703 3.750108 1.073596 0.000000 11 H 3.537170 3.750713 3.659346 1.073102 1.824051 12 C 3.777963 4.246160 3.269863 1.317508 2.093332 13 C 3.004797 4.296592 3.576149 2.501451 3.483501 14 H 4.607533 4.858580 3.534515 2.074247 2.418679 15 H 3.892064 5.312064 4.441048 3.298814 4.185699 16 H 2.785664 4.402977 4.118160 2.670655 3.734046 11 12 13 14 15 11 H 0.000000 12 C 2.091947 0.000000 13 C 2.756180 1.507457 0.000000 14 H 3.041676 1.076568 2.199793 0.000000 15 H 3.670628 2.136284 1.084822 2.438219 0.000000 16 H 2.510984 2.141931 1.084467 3.055653 1.752455 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9015122 2.8453260 2.0381250 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0636857701 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689437671 A.U. after 9 cycles Convg = 0.7045D-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 0.000051456 0.000330829 0.000067049 2 1 -0.000194001 0.000169051 0.000139900 3 1 0.000048775 0.000163887 0.000292921 4 6 -0.000050846 -0.002164861 -0.001001874 5 6 0.002691451 0.001838533 0.001578870 6 1 -0.000064385 -0.000176540 -0.000021318 7 1 0.000087232 -0.000164155 0.000075327 8 1 0.000322779 -0.000010117 -0.000301346 9 6 -0.002149384 -0.002400768 0.001363626 10 1 -0.000200596 -0.000085629 0.000029592 11 1 -0.000110577 0.000008731 -0.000364496 12 6 -0.000974615 0.001889494 -0.001172491 13 6 0.000591153 0.000657794 -0.000867724 14 1 0.000002858 0.000075030 0.000036402 15 1 -0.000188133 -0.000154254 -0.000076153 16 1 0.000136835 0.000022974 0.000221715 ------------------------------------------------------------------- Cartesian Forces: Max 0.002691451 RMS 0.000906059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000224887 Magnitude of corrector gradient = 0.0038255755 Magnitude of analytic gradient = 0.0062773636 Magnitude of difference = 0.0055577458 Angle between gradients (degrees)= 61.1815 Pt 27 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 0.726984 -1.154482 0.281929 2 1 0 1.203581 -2.092512 0.017656 3 1 0 0.688815 -1.095956 1.364199 4 6 0 1.518175 -0.000403 -0.278802 5 6 0 1.685281 1.155540 0.330690 6 1 0 1.922985 -0.147710 -1.265458 7 1 0 2.225233 1.963517 -0.125082 8 1 0 1.283682 1.342419 1.308042 9 6 0 -1.682312 1.156152 -0.329396 10 1 0 -2.223040 1.964969 0.125170 11 1 0 -1.277703 1.343684 -1.306365 12 6 0 -1.520061 0.001602 0.277351 13 6 0 -0.728097 -1.153885 -0.281748 14 1 0 -1.928071 -0.145418 1.262792 15 1 0 -1.207595 -2.091408 -0.017978 16 1 0 -0.687708 -1.096553 -1.363331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084843 0.000000 3 H 1.084523 1.752508 0.000000 4 C 1.507416 2.136300 2.141851 0.000000 5 C 2.501383 3.298464 2.670266 1.317425 0.000000 6 H 2.199640 2.438478 3.055722 1.076597 2.074284 7 H 3.483150 4.185154 3.733485 2.092975 1.073361 8 H 2.756327 3.670185 2.510516 2.091945 1.073044 9 C 3.393738 4.359201 3.682729 3.403424 3.431676 10 H 4.296300 5.311915 4.402654 4.245300 3.996547 11 H 3.575232 4.440410 4.117153 3.267933 3.390372 12 C 2.527006 3.445428 2.695367 3.088720 3.407145 13 C 1.560446 2.168419 2.172588 2.525127 3.396015 14 H 3.004932 3.892143 2.786018 3.778115 3.951913 15 H 2.170338 2.411439 2.549060 3.445309 4.362680 16 H 2.170620 2.544805 3.055198 2.691407 3.684116 6 7 8 9 10 6 H 0.000000 7 H 2.418490 0.000000 8 H 3.041726 1.823767 0.000000 9 C 3.946446 3.995309 3.393084 0.000000 10 H 4.856623 4.455308 3.752846 1.073873 0.000000 11 H 3.531335 3.748357 3.660030 1.073940 1.824542 12 C 3.775860 4.247151 3.274307 1.314326 2.090969 13 C 3.001384 4.297080 3.578578 2.499813 3.482483 14 H 4.606808 4.860425 3.539923 2.071121 2.415559 15 H 3.890334 5.313963 4.444767 3.296814 4.183996 16 H 2.779496 4.402558 4.119611 2.670756 3.734407 11 12 13 14 15 11 H 0.000000 12 C 2.089995 0.000000 13 C 2.754951 1.508293 0.000000 14 H 3.039897 1.076653 2.200579 0.000000 15 H 3.669430 2.136714 1.085561 2.438512 0.000000 16 H 2.511194 2.142567 1.083854 3.056089 1.752140 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9009735 2.8457509 2.0383008 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0655362861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689437881 A.U. after 9 cycles Convg = 0.6543D-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 -0.000541980 0.000622324 0.000928593 2 1 0.000188956 -0.000143568 0.000075755 3 1 -0.000147767 0.000010649 -0.000258021 4 6 0.000964481 0.001772537 0.001115747 5 6 0.002133219 -0.002439222 -0.001310296 6 1 -0.000004208 0.000099427 -0.000021370 7 1 0.000291432 0.000056393 -0.000098289 8 1 0.000067768 0.000000891 0.000396964 9 6 -0.002719393 0.001458836 -0.001285296 10 1 -0.000068251 -0.000170528 -0.000059563 11 1 -0.000280383 -0.000005116 0.000204783 12 6 0.000010881 -0.001881784 0.000851208 13 6 -0.000144717 0.000389210 -0.000182487 14 1 0.000040125 -0.000121486 0.000002033 15 1 0.000221644 0.000210692 -0.000120697 16 1 -0.000011808 0.000140744 -0.000239063 ------------------------------------------------------------------- Cartesian Forces: Max 0.002719393 RMS 0.000860047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000213782 Magnitude of corrector gradient = 0.0040706182 Magnitude of analytic gradient = 0.0059585838 Magnitude of difference = 0.0052801043 Angle between gradients (degrees)= 60.0818 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001582521 Current lowest Hessian eigenvalue = 0.0000163230 Pt 27 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 0.726486 -1.154733 0.281671 2 1 0 1.204972 -2.092632 0.017715 3 1 0 0.686535 -1.097276 1.363249 4 6 0 1.519283 0.000015 -0.277805 5 6 0 1.684672 1.154074 0.329895 6 1 0 1.925465 -0.146886 -1.263993 7 1 0 2.225751 1.962515 -0.124898 8 1 0 1.281371 1.341300 1.307462 9 6 0 -1.682760 1.157538 -0.330137 10 1 0 -2.221522 1.966262 0.125410 11 1 0 -1.278763 1.344591 -1.306790 12 6 0 -1.519059 0.001390 0.278265 13 6 0 -0.728697 -1.153779 -0.281921 14 1 0 -1.926332 -0.145743 1.263931 15 1 0 -1.206644 -2.091124 -0.017473 16 1 0 -0.689893 -1.095830 -1.364010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085484 0.000000 3 H 1.083840 1.752133 0.000000 4 C 1.508304 2.136655 2.142562 0.000000 5 C 2.500207 3.296766 2.670706 1.314726 0.000000 6 H 2.200542 2.438814 3.056238 1.076630 2.071463 7 H 3.482862 4.184082 3.734446 2.091384 1.073862 8 H 2.755054 3.668947 2.510696 2.090148 1.073938 9 C 3.394904 4.361606 3.683111 3.405242 3.431509 10 H 4.296018 5.312916 4.401625 4.245271 3.994973 11 H 3.576430 4.442719 4.117550 3.270436 3.390720 12 C 2.525689 3.445745 2.692379 3.088808 3.405178 13 C 1.560510 2.170323 2.170866 2.526790 3.394827 14 H 3.003388 3.892107 2.782509 3.777626 3.949848 15 H 2.168710 2.411873 2.545242 3.445476 4.360239 16 H 2.172065 2.548195 3.054914 2.694657 3.683740 6 7 8 9 10 6 H 0.000000 7 H 2.416047 0.000000 8 H 3.040055 1.824669 0.000000 9 C 3.948785 3.995819 3.391397 0.000000 10 H 4.857297 4.454313 3.749411 1.073229 0.000000 11 H 3.534602 3.749709 3.659045 1.073337 1.823860 12 C 3.776943 4.246429 3.270629 1.316674 2.092257 13 C 3.003810 4.297058 3.576581 2.500950 3.482686 14 H 4.607249 4.859362 3.535895 2.073384 2.417422 15 H 3.891527 5.312708 4.441532 3.298220 4.184827 16 H 2.783990 4.403391 4.118525 2.670645 3.733719 11 12 13 14 15 11 H 0.000000 12 C 2.091490 0.000000 13 C 2.755863 1.507613 0.000000 14 H 3.041225 1.076595 2.200029 0.000000 15 H 3.670378 2.136277 1.084888 2.438126 0.000000 16 H 2.511114 2.142073 1.084334 3.055736 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9009837 2.8458851 2.0383200 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0682617552 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689440304 A.U. after 9 cycles Convg = 0.4440D-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 0.000059327 0.000509584 0.000204747 2 1 -0.000203111 0.000162670 0.000106437 3 1 0.000001375 0.000139948 0.000241227 4 6 0.000126552 -0.001439121 -0.000572001 5 6 0.002538750 0.000972039 0.001014812 6 1 -0.000027330 -0.000113856 -0.000016758 7 1 0.000086793 -0.000187452 0.000063594 8 1 0.000318740 0.000004698 -0.000186267 9 6 -0.002072057 -0.001594093 0.000586339 10 1 -0.000375970 0.000132141 0.000110985 11 1 -0.000161561 -0.000008012 -0.000206127 12 6 -0.000771168 0.000911131 -0.000672033 13 6 0.000475518 0.000570821 -0.000746821 14 1 0.000049097 0.000027966 0.000038894 15 1 -0.000135676 -0.000135237 -0.000087952 16 1 0.000090721 0.000046772 0.000120923 ------------------------------------------------------------------- Cartesian Forces: Max 0.002538750 RMS 0.000676567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000112718 Magnitude of corrector gradient = 0.0038657281 Magnitude of analytic gradient = 0.0046873957 Magnitude of difference = 0.0036438387 Angle between gradients (degrees)= 49.2882 Pt 27 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 0.727374 -1.154360 0.281863 2 1 0 1.204678 -2.091998 0.017106 3 1 0 0.688605 -1.096805 1.363864 4 6 0 1.518856 0.000226 -0.278184 5 6 0 1.684346 1.155360 0.330311 6 1 0 1.925126 -0.146745 -1.264304 7 1 0 2.223643 1.963807 -0.125108 8 1 0 1.281032 1.342435 1.307490 9 6 0 -1.683160 1.156378 -0.330172 10 1 0 -2.223404 1.965523 0.124403 11 1 0 -1.278212 1.343160 -1.306924 12 6 0 -1.519436 0.001181 0.277831 13 6 0 -0.727964 -1.154282 -0.281630 14 1 0 -1.926486 -0.145667 1.263634 15 1 0 -1.206670 -2.091667 -0.017139 16 1 0 -0.688715 -1.097071 -1.363413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084934 0.000000 3 H 1.084224 1.752283 0.000000 4 C 1.507702 2.136189 2.142222 0.000000 5 C 2.500589 3.297501 2.670576 1.316050 0.000000 6 H 2.200120 2.438250 3.055956 1.076610 2.072740 7 H 3.482443 4.184264 3.733727 2.091842 1.073235 8 H 2.755437 3.669639 2.510785 2.091039 1.073563 9 C 3.394816 4.360294 3.684001 3.404746 3.431667 10 H 4.297157 5.312884 4.403852 4.246055 3.996158 11 H 3.575503 4.440507 4.117633 3.268847 3.390067 12 C 2.526548 3.445312 2.694529 3.088749 3.405746 13 C 1.560619 2.168792 2.172008 2.526084 3.395314 14 H 3.004049 3.891815 2.784494 3.777416 3.949921 15 H 2.169902 2.411592 2.547349 3.445672 4.361408 16 H 2.171526 2.545713 3.055331 2.693539 3.684232 6 7 8 9 10 6 H 0.000000 7 H 2.416880 0.000000 8 H 3.040829 1.823994 0.000000 9 C 3.948476 3.994634 3.391606 0.000000 10 H 4.858033 4.454042 3.750868 1.073880 0.000000 11 H 3.533129 3.747649 3.658536 1.073739 1.824671 12 C 3.776913 4.245574 3.271358 1.315657 2.092308 13 C 3.003275 4.296389 3.577005 2.500781 3.483445 14 H 4.607102 4.858194 3.536177 2.072377 2.417257 15 H 3.891823 5.312774 4.442563 3.297700 4.185042 16 H 2.783003 4.402749 4.118837 2.671056 3.734749 11 12 13 14 15 11 H 0.000000 12 C 2.090585 0.000000 13 C 2.755216 1.508151 0.000000 14 H 3.040498 1.076597 2.200364 0.000000 15 H 3.669700 2.136549 1.085268 2.438325 0.000000 16 H 2.511060 2.142413 1.084006 3.055916 1.752128 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9004512 2.8458336 2.0382269 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0618451138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689442181 A.U. after 8 cycles Convg = 0.8248D-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 -0.000409782 0.000526055 0.000550910 2 1 0.000112256 -0.000126075 0.000100821 3 1 -0.000087477 0.000079287 -0.000049186 4 6 0.000617603 0.000204484 0.000268069 5 6 0.002072275 -0.000851894 -0.000018793 6 1 -0.000049834 -0.000021924 -0.000033558 7 1 0.000383008 0.000127785 -0.000105067 8 1 0.000237115 -0.000011340 0.000069208 9 6 -0.002342152 -0.000117581 -0.000274952 10 1 -0.000084750 -0.000232171 -0.000055676 11 1 -0.000316261 0.000021898 0.000038115 12 6 -0.000405404 -0.000347242 0.000016876 13 6 0.000110314 0.000638496 -0.000330211 14 1 0.000000601 -0.000060226 0.000025033 15 1 0.000094005 0.000056436 -0.000086471 16 1 0.000068482 0.000114013 -0.000115118 ------------------------------------------------------------------- Cartesian Forces: Max 0.002342152 RMS 0.000523769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000020948 Magnitude of corrector gradient = 0.0036185858 Magnitude of analytic gradient = 0.0036287756 Magnitude of difference = 0.0014285759 Angle between gradients (degrees)= 22.7362 Pt 27 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 0.726393 -1.154957 0.281525 2 1 0 1.203857 -2.092865 0.016862 3 1 0 0.687982 -1.097430 1.363469 4 6 0 1.518586 -0.000400 -0.278516 5 6 0 1.685461 1.154552 0.330651 6 1 0 1.923551 -0.147330 -1.265171 7 1 0 2.225653 1.963310 -0.124377 8 1 0 1.282362 1.341126 1.307910 9 6 0 -1.681926 1.157046 -0.329676 10 1 0 -2.220302 1.966295 0.125409 11 1 0 -1.276576 1.344382 -1.306173 12 6 0 -1.519866 0.001943 0.277684 13 6 0 -0.728757 -1.153667 -0.281693 14 1 0 -1.928298 -0.144955 1.262956 15 1 0 -1.207601 -2.090820 -0.016927 16 1 0 -0.689367 -1.096708 -1.363524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085214 0.000000 3 H 1.084152 1.752246 0.000000 4 C 1.508051 2.136519 2.142310 0.000000 5 C 2.501211 3.297896 2.670786 1.316375 0.000000 6 H 2.200175 2.438580 3.055989 1.076603 2.073217 7 H 3.483694 4.185279 3.734467 2.092811 1.073754 8 H 2.755540 3.669504 2.510564 2.090990 1.073468 9 C 3.393954 4.360018 3.683187 3.403759 3.431520 10 H 4.295299 5.311631 4.401967 4.243857 3.994500 11 H 3.574823 4.440454 4.116906 3.267636 3.389526 12 C 2.526680 3.446000 2.694836 3.088940 3.406674 13 C 1.560345 2.169383 2.171835 2.525982 3.395774 14 H 3.005111 3.893264 2.786079 3.778630 3.951856 15 H 2.169157 2.411696 2.546674 3.445342 4.361543 16 H 2.171164 2.545995 3.055091 2.693360 3.684861 6 7 8 9 10 6 H 0.000000 7 H 2.418155 0.000000 8 H 3.040949 1.824378 0.000000 9 C 3.946646 3.995169 3.391545 0.000000 10 H 4.855166 4.452967 3.749373 1.073235 0.000000 11 H 3.530963 3.747709 3.658087 1.073754 1.823957 12 C 3.776215 4.247060 3.272194 1.315071 2.091046 13 C 3.002446 4.297537 3.577070 2.500046 3.482039 14 H 4.607404 4.860533 3.538192 2.071807 2.415917 15 H 3.890935 5.313638 4.442225 3.297186 4.184018 16 H 2.781786 4.404149 4.119139 2.670847 3.733988 11 12 13 14 15 11 H 0.000000 12 C 2.090438 0.000000 13 C 2.754980 1.508042 0.000000 14 H 3.040278 1.076642 2.200532 0.000000 15 H 3.669813 2.136344 1.085195 2.438011 0.000000 16 H 2.511378 2.142504 1.084045 3.056007 1.752184 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9006573 2.8459877 2.0383165 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0671734313 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689439784 A.U. after 8 cycles Convg = 0.4438D-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 -0.000109334 0.000679457 0.000535001 2 1 -0.000044476 0.000031309 0.000087978 3 1 -0.000102352 0.000090812 0.000007305 4 6 0.000601065 0.000458476 0.000462002 5 6 0.002180773 -0.001013015 -0.000392600 6 1 0.000011289 0.000003654 -0.000015020 7 1 0.000164097 -0.000189623 0.000017332 8 1 0.000253667 0.000019075 0.000151446 9 6 -0.002188733 0.000332592 -0.000744551 10 1 -0.000414770 0.000134553 0.000093022 11 1 -0.000278054 -0.000024160 0.000057099 12 6 -0.000279455 -0.000970353 0.000328752 13 6 0.000072203 0.000401449 -0.000388029 14 1 0.000081829 -0.000077839 0.000020297 15 1 0.000024904 0.000002762 -0.000130063 16 1 0.000027348 0.000120852 -0.000089972 ------------------------------------------------------------------- Cartesian Forces: Max 0.002188733 RMS 0.000557073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000011178 Magnitude of corrector gradient = 0.0034084984 Magnitude of analytic gradient = 0.0038595180 Magnitude of difference = 0.0016796151 Angle between gradients (degrees)= 25.7752 Pt 27 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 0.727377 -1.154299 0.281724 2 1 0 1.205595 -2.091929 0.016970 3 1 0 0.687377 -1.097559 1.363353 4 6 0 1.519722 0.000551 -0.277520 5 6 0 1.683560 1.154648 0.329738 6 1 0 1.927303 -0.146158 -1.263176 7 1 0 2.223313 1.963457 -0.125168 8 1 0 1.279265 1.342053 1.306953 9 6 0 -1.683574 1.157035 -0.330693 10 1 0 -2.223071 1.966268 0.124372 11 1 0 -1.279337 1.343419 -1.307297 12 6 0 -1.518808 0.000845 0.278462 13 6 0 -0.728252 -1.154261 -0.281711 14 1 0 -1.924942 -0.146045 1.264605 15 1 0 -1.205801 -2.091755 -0.016718 16 1 0 -0.690031 -1.096759 -1.363823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085327 0.000000 3 H 1.083854 1.752161 0.000000 4 C 1.508059 2.136322 2.142687 0.000000 5 C 2.499566 3.296443 2.670801 1.314361 0.000000 6 H 2.200656 2.438373 3.056344 1.076645 2.070962 7 H 3.481923 4.183552 3.734249 2.090754 1.073519 8 H 2.754533 3.669021 2.511020 2.089977 1.074023 9 C 3.395586 4.361643 3.684344 3.406081 3.431293 10 H 4.297423 5.313779 4.403728 4.246653 3.995331 11 H 3.576379 4.441867 4.118095 3.270851 3.390321 12 C 2.525810 3.445352 2.692718 3.088977 3.404270 13 C 1.560870 2.169838 2.171049 2.527250 3.394373 14 H 3.002904 3.891442 2.781967 3.776950 3.948047 15 H 2.169117 2.411631 2.545023 3.445901 4.359767 16 H 2.172599 2.547617 3.055281 2.695765 3.683873 6 7 8 9 10 6 H 0.000000 7 H 2.415194 0.000000 8 H 3.039785 1.824374 0.000000 9 C 3.950477 3.994538 3.390359 0.000000 10 H 4.859345 4.453382 3.748934 1.073778 0.000000 11 H 3.536004 3.748391 3.657971 1.073268 1.824349 12 C 3.778087 4.244789 3.268922 1.317190 2.093470 13 C 3.005248 4.296092 3.575691 2.501425 3.483832 14 H 4.607545 4.856902 3.533154 2.073946 2.418859 15 H 3.892986 5.311810 4.440574 3.298709 4.185964 16 H 2.786433 4.403040 4.118129 2.670968 3.734578 11 12 13 14 15 11 H 0.000000 12 C 2.091527 0.000000 13 C 2.755708 1.507661 0.000000 14 H 3.041380 1.076569 2.199923 0.000000 15 H 3.670344 2.136371 1.084974 2.438184 0.000000 16 H 2.510965 2.142127 1.084313 3.055732 1.752349 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9006048 2.8459189 2.0382699 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0626899522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689434213 A.U. after 9 cycles Convg = 0.4611D-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 -0.000169184 0.000316036 0.000107182 2 1 -0.000103808 0.000065072 0.000144192 3 1 0.000021508 0.000161585 0.000218194 4 6 0.000108997 -0.001739740 -0.000792456 5 6 0.002387976 0.001304527 0.001367086 6 1 -0.000088253 -0.000156709 -0.000023543 7 1 0.000277207 -0.000005794 -0.000010434 8 1 0.000338482 -0.000014302 -0.000239860 9 6 -0.002119916 -0.001941839 0.001062918 10 1 -0.000141547 -0.000210291 -0.000018080 11 1 -0.000207383 0.000025470 -0.000278687 12 6 -0.000877914 0.001486537 -0.000951051 13 6 0.000544152 0.000683049 -0.000654691 14 1 -0.000017536 0.000043838 0.000029489 15 1 -0.000086993 -0.000079874 -0.000078484 16 1 0.000134215 0.000062435 0.000118223 ------------------------------------------------------------------- Cartesian Forces: Max 0.002387976 RMS 0.000766319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000103089 Magnitude of corrector gradient = 0.0034220306 Magnitude of analytic gradient = 0.0053092138 Magnitude of difference = 0.0041159153 Angle between gradients (degrees)= 50.8173 Pt 27 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 0.726627 -1.154800 0.281702 2 1 0 1.203003 -2.092917 0.017045 3 1 0 0.689135 -1.096503 1.364063 4 6 0 1.517897 -0.000658 -0.279058 5 6 0 1.685325 1.155359 0.330935 6 1 0 1.921957 -0.147808 -1.266041 7 1 0 2.225248 1.963769 -0.124711 8 1 0 1.283814 1.341850 1.308259 9 6 0 -1.681285 1.156384 -0.329175 10 1 0 -2.221088 1.965574 0.125444 11 1 0 -1.276239 1.343964 -1.306021 12 6 0 -1.520280 0.001973 0.277216 13 6 0 -0.728364 -1.153733 -0.281612 14 1 0 -1.929161 -0.144822 1.262354 15 1 0 -1.208000 -2.091093 -0.017396 16 1 0 -0.687978 -1.096902 -1.363206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084915 0.000000 3 H 1.084578 1.752529 0.000000 4 C 1.507516 2.136442 2.141861 0.000000 5 C 2.501672 3.298857 2.670324 1.317763 0.000000 6 H 2.199626 2.438576 3.055703 1.076594 2.074746 7 H 3.483749 4.185903 3.733812 2.093596 1.073618 8 H 2.756364 3.670339 2.510442 2.092056 1.072918 9 C 3.393049 4.358548 3.682586 3.402355 3.430715 10 H 4.295367 5.311074 4.402260 4.243784 3.994840 11 H 3.574375 4.439516 4.116785 3.266475 3.389109 12 C 2.527199 3.445653 2.696183 3.088684 3.407212 13 C 1.560232 2.168281 2.172746 2.524931 3.396029 14 H 3.005819 3.893112 2.787744 3.778749 3.952534 15 H 2.169996 2.411250 2.548874 3.445127 4.362581 16 H 2.170295 2.544200 3.055231 2.691284 3.684475 6 7 8 9 10 6 H 0.000000 7 H 2.419376 0.000000 8 H 3.041929 1.823865 0.000000 9 C 3.944868 3.994330 3.392256 0.000000 10 H 4.854631 4.453368 3.751323 1.073711 0.000000 11 H 3.529226 3.747007 3.659008 1.074001 1.824345 12 C 3.775324 4.247254 3.274334 1.313886 2.090430 13 C 3.000864 4.297355 3.578335 2.499391 3.481953 14 H 4.606941 4.860990 3.540553 2.070639 2.414862 15 H 3.890000 5.314190 4.444277 3.296560 4.183695 16 H 2.778845 4.403233 4.119733 2.670800 3.734336 11 12 13 14 15 11 H 0.000000 12 C 2.089769 0.000000 13 C 2.754645 1.508335 0.000000 14 H 3.039629 1.076676 2.200828 0.000000 15 H 3.669446 2.136642 1.085590 2.438401 0.000000 16 H 2.511403 2.142717 1.083839 3.056233 1.752155 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9005094 2.8466650 2.0386713 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0738960777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689427013 A.U. after 9 cycles Convg = 0.7021D-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 -0.000399637 0.000683720 0.000989982 2 1 0.000168854 -0.000097098 0.000077027 3 1 -0.000184081 0.000007952 -0.000298272 4 6 0.000990558 0.002115900 0.001321606 5 6 0.002184240 -0.002703464 -0.001681708 6 1 0.000032942 0.000128017 -0.000005623 7 1 0.000195853 -0.000108406 -0.000037982 8 1 0.000054727 0.000008335 0.000489721 9 6 -0.002713788 0.001937298 -0.001639069 10 1 -0.000173209 -0.000082578 -0.000030212 11 1 -0.000276519 -0.000016292 0.000250084 12 6 0.000136270 -0.002360520 0.001108980 13 6 -0.000280550 0.000272891 -0.000138522 14 1 0.000083167 -0.000158736 -0.000002368 15 1 0.000218776 0.000214488 -0.000153133 16 1 -0.000037602 0.000158494 -0.000250510 ------------------------------------------------------------------- Cartesian Forces: Max 0.002713788 RMS 0.000972663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000249054 Magnitude of corrector gradient = 0.0038275258 Magnitude of analytic gradient = 0.0067388057 Magnitude of difference = 0.0060308302 Angle between gradients (degrees)= 62.6616 Pt 27 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 0.726922 -1.154555 0.281653 2 1 0 1.205794 -2.092390 0.017606 3 1 0 0.686158 -1.097535 1.363069 4 6 0 1.519617 0.000400 -0.277413 5 6 0 1.683345 1.154124 0.329432 6 1 0 1.926905 -0.146266 -1.263207 7 1 0 2.224434 1.962682 -0.125246 8 1 0 1.279923 1.341574 1.307120 9 6 0 -1.682873 1.157675 -0.330527 10 1 0 -2.221982 1.966447 0.125106 11 1 0 -1.279798 1.344273 -1.307316 12 6 0 -1.518444 0.000931 0.278678 13 6 0 -0.728596 -1.154054 -0.281849 14 1 0 -1.924717 -0.146103 1.264747 15 1 0 -1.205829 -2.091584 -0.017188 16 1 0 -0.690350 -1.095903 -1.364119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085622 0.000000 3 H 1.083685 1.752150 0.000000 4 C 1.508257 2.136654 2.142731 0.000000 5 C 2.499404 3.296231 2.670722 1.313829 0.000000 6 H 2.200727 2.438828 3.056419 1.076655 2.070467 7 H 3.482136 4.183496 3.734475 2.090567 1.073907 8 H 2.754641 3.668848 2.510964 2.089723 1.074132 9 C 3.395333 4.362169 3.683280 3.405591 3.430304 10 H 4.296649 5.313696 4.402024 4.245813 3.994145 11 H 3.577134 4.443449 4.118054 3.271608 3.390474 12 C 2.525238 3.445523 2.691246 3.088536 3.403510 13 C 1.560791 2.170718 2.170364 2.527300 3.393937 14 H 3.002439 3.891465 2.780568 3.776660 3.947596 15 H 2.168608 2.411875 2.544181 3.445602 4.359139 16 H 2.172709 2.549022 3.054887 2.695693 3.683091 6 7 8 9 10 6 H 0.000000 7 H 2.414775 0.000000 8 H 3.039545 1.824705 0.000000 9 C 3.949766 3.994650 3.390261 0.000000 10 H 4.858418 4.453460 3.748461 1.073476 0.000000 11 H 3.536466 3.749581 3.658886 1.073035 1.823909 12 C 3.777500 4.245086 3.268925 1.317659 2.093275 13 C 3.005061 4.296389 3.575909 2.501421 3.483294 14 H 4.607119 4.857418 3.533369 2.074422 2.418680 15 H 3.892409 5.311822 4.440645 3.299005 4.185741 16 H 2.786039 4.402920 4.118104 2.670586 3.733855 11 12 13 14 15 11 H 0.000000 12 C 2.092103 0.000000 13 C 2.756274 1.507329 0.000000 14 H 3.041817 1.076573 2.199689 0.000000 15 H 3.670833 2.136325 1.084785 2.438248 0.000000 16 H 2.511003 2.141861 1.084506 3.055605 1.752519 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9004865 2.8468395 2.0387201 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0746364993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689425208 A.U. after 9 cycles Convg = 0.7726D-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 0.000023798 0.000302532 0.000012822 2 1 -0.000265767 0.000232060 0.000137567 3 1 0.000079709 0.000174545 0.000353712 4 6 -0.000100537 -0.002407089 -0.001145694 5 6 0.002783754 0.002072599 0.001748800 6 1 -0.000069850 -0.000185006 -0.000013661 7 1 0.000060428 -0.000178559 0.000084275 8 1 0.000314979 -0.000004233 -0.000339538 9 6 -0.002147131 -0.002640856 0.001484151 10 1 -0.000246790 -0.000012786 0.000061774 11 1 -0.000073916 0.000006119 -0.000397015 12 6 -0.001034022 0.002070884 -0.001259958 13 6 0.000744139 0.000628494 -0.000938967 14 1 0.000008753 0.000095388 0.000034042 15 1 -0.000204497 -0.000166512 -0.000070830 16 1 0.000126951 0.000012418 0.000248521 ------------------------------------------------------------------- Cartesian Forces: Max 0.002783754 RMS 0.000977536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000297773 Magnitude of corrector gradient = 0.0040511409 Magnitude of analytic gradient = 0.0067725697 Magnitude of difference = 0.0062616142 Angle between gradients (degrees)= 65.1368 Pt 27 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 0.727108 -1.154628 0.281852 2 1 0 1.203653 -2.092525 0.017301 3 1 0 0.689205 -1.096238 1.364185 4 6 0 1.517954 -0.000271 -0.278814 5 6 0 1.684364 1.155743 0.330647 6 1 0 1.922841 -0.147348 -1.265472 7 1 0 2.223908 1.963906 -0.125156 8 1 0 1.282858 1.342424 1.308090 9 6 0 -1.681601 1.156206 -0.329421 10 1 0 -2.222281 1.965240 0.125053 11 1 0 -1.277032 1.343447 -1.306512 12 6 0 -1.519787 0.001614 0.277364 13 6 0 -0.728036 -1.154163 -0.281599 14 1 0 -1.927866 -0.145135 1.262814 15 1 0 -1.207672 -2.091581 -0.017635 16 1 0 -0.687821 -1.096992 -1.363196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084773 0.000000 3 H 1.084570 1.752524 0.000000 4 C 1.507423 2.136351 2.141825 0.000000 5 C 2.501306 3.298562 2.670198 1.317384 0.000000 6 H 2.199682 2.438535 3.055707 1.076596 2.074250 7 H 3.483004 4.185194 3.733354 2.092839 1.073309 8 H 2.756318 3.670325 2.510506 2.091976 1.073057 9 C 3.393448 4.358803 3.682734 3.402522 3.430074 10 H 4.296168 5.311693 4.402823 4.244491 3.994926 11 H 3.574892 4.439839 4.117131 3.267061 3.389009 12 C 2.526945 3.445312 2.695571 3.088237 3.406087 13 C 1.560423 2.168244 2.172679 2.525064 3.395612 14 H 3.005037 3.892305 2.786384 3.777734 3.950876 15 H 2.170472 2.411578 2.549172 3.445407 4.362371 16 H 2.170606 2.544510 3.055292 2.691492 3.683908 6 7 8 9 10 6 H 0.000000 7 H 2.418338 0.000000 8 H 3.041746 1.823735 0.000000 9 C 3.945560 3.993383 3.391775 0.000000 10 H 4.855782 4.453224 3.751463 1.073972 0.000000 11 H 3.530345 3.746619 3.659123 1.073984 1.824692 12 C 3.775475 4.245923 3.273375 1.314327 2.091058 13 C 3.001471 4.296604 3.578233 2.499876 3.482644 14 H 4.606536 4.859191 3.538874 2.071075 2.415546 15 H 3.890662 5.313594 4.444398 3.296960 4.184207 16 H 2.779735 4.402273 4.119478 2.670804 3.734530 11 12 13 14 15 11 H 0.000000 12 C 2.090001 0.000000 13 C 2.754977 1.508354 0.000000 14 H 3.039884 1.076651 2.200669 0.000000 15 H 3.669527 2.136798 1.085578 2.438623 0.000000 16 H 2.511200 2.142555 1.083853 3.056088 1.752138 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8999114 2.8473157 2.0389082 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0769264230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689427380 A.U. after 9 cycles Convg = 0.6691D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000545812 0.000643758 0.000965967 2 1 0.000228201 -0.000177823 0.000072510 3 1 -0.000159757 0.000000173 -0.000291500 4 6 0.000934422 0.001719627 0.001089533 5 6 0.002168477 -0.002423888 -0.001262292 6 1 -0.000004864 0.000097492 -0.000020914 7 1 0.000310428 0.000093646 -0.000108675 8 1 0.000056596 -0.000001739 0.000377648 9 6 -0.002777768 0.001488181 -0.001312184 10 1 -0.000019271 -0.000221680 -0.000088472 11 1 -0.000285637 0.000003877 0.000242132 12 6 0.000013307 -0.001893780 0.000861125 13 6 -0.000194579 0.000445987 -0.000173293 14 1 0.000040639 -0.000132671 0.000003238 15 1 0.000240623 0.000221270 -0.000113708 16 1 -0.000005006 0.000137569 -0.000241116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002777768 RMS 0.000865628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000230646 Magnitude of corrector gradient = 0.0041959265 Magnitude of analytic gradient = 0.0059972484 Magnitude of difference = 0.0053705318 Angle between gradients (degrees)= 60.5687 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000024201 Current lowest Hessian eigenvalue = 0.0001753441 Pt 27 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 0.726480 -1.155014 0.281443 2 1 0 1.205093 -2.092748 0.017127 3 1 0 0.686798 -1.097863 1.363029 4 6 0 1.518909 0.000040 -0.277918 5 6 0 1.684067 1.154238 0.330018 6 1 0 1.925177 -0.146586 -1.264101 7 1 0 2.224854 1.962951 -0.124678 8 1 0 1.280563 1.341106 1.307585 9 6 0 -1.681920 1.157664 -0.330117 10 1 0 -2.220176 1.966657 0.125351 11 1 0 -1.277709 1.344515 -1.306769 12 6 0 -1.518854 0.001543 0.278279 13 6 0 -0.728791 -1.153961 -0.281739 14 1 0 -1.926232 -0.145369 1.263939 15 1 0 -1.206755 -2.091125 -0.016873 16 1 0 -0.690231 -1.096376 -1.363835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085485 0.000000 3 H 1.083822 1.752107 0.000000 4 C 1.508304 2.136655 2.142546 0.000000 5 C 2.500396 3.297004 2.670883 1.314928 0.000000 6 H 2.200569 2.438772 3.056193 1.076619 2.071592 7 H 3.483069 4.184341 3.734631 2.091616 1.073879 8 H 2.755103 3.669105 2.510817 2.090235 1.073951 9 C 3.394535 4.361261 3.683065 3.404133 3.430110 10 H 4.295576 5.312527 4.401548 4.243933 3.993122 11 H 3.575868 4.442047 4.117319 3.269132 3.389306 12 C 2.525699 3.445888 2.692634 3.088263 3.404422 13 C 1.560445 2.170380 2.170784 2.526636 3.394689 14 H 3.003591 3.892560 2.782982 3.777230 3.949107 15 H 2.168569 2.412088 2.544846 3.445339 4.359996 16 H 2.171968 2.547953 3.054832 2.694745 3.683978 6 7 8 9 10 6 H 0.000000 7 H 2.416244 0.000000 8 H 3.040118 1.824761 0.000000 9 C 3.947726 3.994193 3.389989 0.000000 10 H 4.855957 4.452059 3.747555 1.073145 0.000000 11 H 3.533226 3.748034 3.657816 1.073382 1.823807 12 C 3.776536 4.245569 3.269655 1.316568 2.092107 13 C 3.003895 4.296956 3.576146 2.500881 3.482558 14 H 4.606987 4.858476 3.534834 2.073306 2.417321 15 H 3.891761 5.312541 4.440850 3.298262 4.184835 16 H 2.784314 4.403716 4.118475 2.670714 3.733708 11 12 13 14 15 11 H 0.000000 12 C 2.091435 0.000000 13 C 2.755790 1.507650 0.000000 14 H 3.041196 1.076599 2.200055 0.000000 15 H 3.670488 2.136300 1.084841 2.438050 0.000000 16 H 2.511242 2.142096 1.084312 3.055700 1.752321 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8997852 2.8474024 2.0388742 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0784064419 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689430605 A.U. after 9 cycles Convg = 0.4011D-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 0.000084096 0.000556733 0.000215517 2 1 -0.000216729 0.000161723 0.000099628 3 1 0.000002762 0.000143231 0.000255108 4 6 0.000214077 -0.001205844 -0.000450010 5 6 0.002477345 0.000731947 0.000904023 6 1 -0.000028836 -0.000115004 -0.000024683 7 1 0.000082936 -0.000206422 0.000068800 8 1 0.000336606 0.000013549 -0.000193913 9 6 -0.002049867 -0.001511077 0.000466656 10 1 -0.000417325 0.000177634 0.000133619 11 1 -0.000175384 -0.000013544 -0.000176293 12 6 -0.000733651 0.000773906 -0.000599865 13 6 0.000449263 0.000577508 -0.000753402 14 1 0.000047044 0.000026202 0.000035878 15 1 -0.000159134 -0.000161560 -0.000085346 16 1 0.000086797 0.000051018 0.000104285 ------------------------------------------------------------------- Cartesian Forces: Max 0.002477345 RMS 0.000639291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000098043 Magnitude of corrector gradient = 0.0038740837 Magnitude of analytic gradient = 0.0044291414 Magnitude of difference = 0.0032684369 Angle between gradients (degrees)= 45.7580 Pt 27 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 0.727538 -1.154521 0.281732 2 1 0 1.204822 -2.092037 0.016585 3 1 0 0.688896 -1.097313 1.363734 4 6 0 1.518813 0.000374 -0.278130 5 6 0 1.683477 1.155388 0.330224 6 1 0 1.925286 -0.146407 -1.264215 7 1 0 2.222371 1.964135 -0.125088 8 1 0 1.279972 1.342310 1.307398 9 6 0 -1.682489 1.156536 -0.330236 10 1 0 -2.222404 1.965965 0.124283 11 1 0 -1.277423 1.342998 -1.306975 12 6 0 -1.519190 0.001217 0.277919 13 6 0 -0.728103 -1.154495 -0.281482 14 1 0 -1.926422 -0.145385 1.263679 15 1 0 -1.206876 -2.091777 -0.016672 16 1 0 -0.689056 -1.097514 -1.363294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084915 0.000000 3 H 1.084202 1.752274 0.000000 4 C 1.507761 2.136265 2.142288 0.000000 5 C 2.500370 3.297461 2.670581 1.315776 0.000000 6 H 2.200192 2.438235 3.055977 1.076628 2.072529 7 H 3.482247 4.184257 3.733712 2.091597 1.073213 8 H 2.755238 3.669684 2.510838 2.090870 1.073604 9 C 3.394660 4.360055 3.684133 3.404080 3.430152 10 H 4.297019 5.312707 4.404041 4.245255 3.994415 11 H 3.575117 4.439912 4.117550 3.268042 3.388591 12 C 2.526565 3.445323 2.694699 3.088470 3.404691 13 C 1.560801 2.168878 2.172071 2.526334 3.394917 14 H 3.004344 3.892222 2.784972 3.777310 3.949016 15 H 2.170127 2.411928 2.547240 3.445988 4.361027 16 H 2.171658 2.545568 3.055394 2.693997 3.684085 6 7 8 9 10 6 H 0.000000 7 H 2.416663 0.000000 8 H 3.040707 1.823951 0.000000 9 C 3.947913 3.992773 3.390064 0.000000 10 H 4.857301 4.451765 3.749045 1.073904 0.000000 11 H 3.532351 3.745828 3.657215 1.073716 1.824713 12 C 3.776822 4.244377 3.270117 1.315781 2.092450 13 C 3.003744 4.295999 3.576442 2.500818 3.483511 14 H 4.607158 4.857081 3.534984 2.072454 2.417359 15 H 3.892463 5.312430 4.441906 3.297888 4.185263 16 H 2.783740 4.402643 4.118545 2.671116 3.734829 11 12 13 14 15 11 H 0.000000 12 C 2.090626 0.000000 13 C 2.755151 1.508117 0.000000 14 H 3.040518 1.076594 2.200408 0.000000 15 H 3.669814 2.136574 1.085286 2.438337 0.000000 16 H 2.511065 2.142408 1.084015 3.055914 1.752166 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8995773 2.8471667 2.0387275 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0710539765 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689431972 A.U. after 8 cycles Convg = 0.8660D-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 -0.000457320 0.000517706 0.000510851 2 1 0.000119497 -0.000134834 0.000102244 3 1 -0.000082118 0.000084525 -0.000035534 4 6 0.000519449 -0.000132317 0.000087656 5 6 0.002126810 -0.000538027 0.000191417 6 1 -0.000052795 -0.000029844 -0.000021177 7 1 0.000398146 0.000143577 -0.000109696 8 1 0.000240617 -0.000014470 0.000038873 9 6 -0.002332291 -0.000254190 -0.000181129 10 1 -0.000078988 -0.000250591 -0.000064990 11 1 -0.000313203 0.000032036 0.000025988 12 6 -0.000464331 -0.000196643 -0.000061020 13 6 0.000183143 0.000653227 -0.000320130 14 1 0.000009292 -0.000062552 0.000028475 15 1 0.000114911 0.000067763 -0.000085475 16 1 0.000069182 0.000114632 -0.000106354 ------------------------------------------------------------------- Cartesian Forces: Max 0.002332291 RMS 0.000516105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000012714 Magnitude of corrector gradient = 0.0035728207 Magnitude of analytic gradient = 0.0035756803 Magnitude of difference = 0.0009897049 Angle between gradients (degrees)= 15.9162 Pt 27 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 0.726423 -1.155140 0.281373 2 1 0 1.203930 -2.092949 0.016389 3 1 0 0.688394 -1.097819 1.363382 4 6 0 1.518237 -0.000378 -0.278649 5 6 0 1.684762 1.154810 0.330724 6 1 0 1.923300 -0.147100 -1.265281 7 1 0 2.224631 1.963804 -0.124294 8 1 0 1.281541 1.341134 1.307940 9 6 0 -1.681118 1.157090 -0.329633 10 1 0 -2.219276 1.966598 0.125313 11 1 0 -1.275510 1.344280 -1.306102 12 6 0 -1.519730 0.002000 0.277660 13 6 0 -0.728710 -1.153867 -0.281509 14 1 0 -1.928340 -0.144717 1.262893 15 1 0 -1.207521 -2.090906 -0.016365 16 1 0 -0.689545 -1.097255 -1.363353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085225 0.000000 3 H 1.084193 1.752270 0.000000 4 C 1.508002 2.136514 2.142261 0.000000 5 C 2.501343 3.298173 2.670856 1.316635 0.000000 6 H 2.200181 2.438545 3.055933 1.076589 2.073428 7 H 3.483820 4.185555 3.734534 2.093043 1.073765 8 H 2.755609 3.669749 2.510656 2.091159 1.073431 9 C 3.393522 4.359586 3.683137 3.402677 3.430047 10 H 4.294968 5.311320 4.402046 4.242781 3.992831 11 H 3.574201 4.439724 4.116662 3.266311 3.387965 12 C 2.526696 3.446070 2.695219 3.088484 3.405958 13 C 1.560208 2.169265 2.171863 2.525731 3.395536 14 H 3.005346 3.893647 2.786718 3.778370 3.951229 15 H 2.168974 2.411674 2.546451 3.445121 4.361243 16 H 2.171046 2.545652 3.055127 2.693329 3.684973 6 7 8 9 10 6 H 0.000000 7 H 2.418381 0.000000 8 H 3.041079 1.824399 0.000000 9 C 3.945653 3.993473 3.390113 0.000000 10 H 4.854112 4.450912 3.747736 1.073262 0.000000 11 H 3.529626 3.745860 3.656738 1.073802 1.823986 12 C 3.775891 4.246231 3.271372 1.314946 2.090985 13 C 3.002423 4.297303 3.576659 2.499985 3.482039 14 H 4.607255 4.859765 3.537389 2.071704 2.415861 15 H 3.891043 5.313378 4.441634 3.297258 4.184144 16 H 2.781972 4.404290 4.119069 2.670930 3.734086 11 12 13 14 15 11 H 0.000000 12 C 2.090373 0.000000 13 C 2.754909 1.508116 0.000000 14 H 3.040236 1.076648 2.200607 0.000000 15 H 3.669951 2.136394 1.085174 2.437976 0.000000 16 H 2.511518 2.142544 1.084033 3.055996 1.752147 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8995437 2.8475100 2.0388858 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0774810955 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689428746 A.U. after 8 cycles Convg = 0.6198D-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 -0.000059836 0.000688208 0.000580148 2 1 -0.000045234 0.000038840 0.000089966 3 1 -0.000116720 0.000087429 -0.000022350 4 6 0.000692228 0.000772574 0.000630847 5 6 0.002148179 -0.001311302 -0.000586499 6 1 0.000011419 0.000009055 -0.000022294 7 1 0.000163048 -0.000202002 0.000020743 8 1 0.000248703 0.000021522 0.000173568 9 6 -0.002227985 0.000492553 -0.000860958 10 1 -0.000406357 0.000119488 0.000086567 11 1 -0.000288698 -0.000027118 0.000091959 12 6 -0.000218967 -0.001131255 0.000418081 13 6 -0.000013523 0.000411446 -0.000380697 14 1 0.000077626 -0.000085624 0.000013032 15 1 0.000007524 -0.000007978 -0.000132058 16 1 0.000028593 0.000124165 -0.000100056 ------------------------------------------------------------------- Cartesian Forces: Max 0.002227985 RMS 0.000599683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000025146 Magnitude of corrector gradient = 0.0034236883 Magnitude of analytic gradient = 0.0041547289 Magnitude of difference = 0.0022673936 Angle between gradients (degrees)= 33.0628 Pt 27 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 /apps/gaussian/g09_c01/g09/l123.exe at Fri Nov 2 14:39:57 2012. Job cpu time: 0 days 0 hours 19 minutes 23.8 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1