Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1256. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g guess=tcheck geom=conne ctivity genchk ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 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=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.48569 0. H -0.0003 1.55569 0. C 1.21523 -0.21226 0. H 2.14279 0.32117 0. H 1.21554 -1.28226 0. C -1.21484 -0.21295 0. H -1.22089 -1.28293 0. H -2.13951 0.32545 0. C 0.00589 -0.86995 2.20401 H -0.0102 -1.939 2.24623 C -1.19791 -0.15555 2.13751 H -2.13306 -0.67546 2.1288 H -1.18182 0.9135 2.09529 C 1.23068 -0.18901 2.21542 H 1.25312 0.87993 2.17341 H 2.14654 -0.73993 2.26631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps 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 0.000000 0.485690 0.000000 2 1 0 -0.000304 1.555690 0.000000 3 6 0 1.215232 -0.212260 0.000000 4 1 0 2.142785 0.321168 0.000000 5 1 0 1.215536 -1.282260 0.000000 6 6 0 -1.214835 -0.212950 0.000000 7 1 0 -1.220888 -1.282933 0.000000 8 1 0 -2.139509 0.325454 0.000000 9 6 0 0.005888 -0.869952 2.204012 10 1 0 -0.010198 -1.938998 2.246226 11 6 0 -1.197907 -0.155546 2.137507 12 1 0 -2.133063 -0.675458 2.128797 13 1 0 -1.181821 0.913500 2.095294 14 6 0 1.230680 -0.189013 2.215420 15 1 0 1.253119 0.879927 2.173411 16 1 0 2.146539 -0.739931 2.266313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.145501 0.000000 4 H 2.149092 2.473232 1.070000 0.000000 5 H 2.145501 3.087430 1.070000 1.852234 0.000000 6 C 1.401400 2.145501 2.430067 3.399838 2.655207 7 H 2.149092 3.089920 2.661019 3.726585 2.436424 8 H 2.145501 2.467728 3.397561 4.282296 3.720358 9 C 2.587561 3.277415 2.598604 3.292835 2.547728 10 H 3.305260 4.154332 3.086881 3.845675 2.641829 11 C 2.532805 2.988565 3.224189 3.994549 3.415132 12 H 3.229551 3.749461 3.994672 4.879336 4.014112 13 H 2.443354 2.489708 3.376900 3.974182 3.867678 14 C 2.622571 3.076913 2.215595 2.449552 2.470527 15 H 2.539576 2.598353 2.432698 2.414007 3.065971 16 H 3.353499 3.874918 2.506381 2.502423 2.509395 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 9 C 2.603745 2.556014 3.299908 0.000000 10 H 3.078299 2.634715 3.835001 1.070000 0.000000 11 C 2.138345 2.416706 2.384724 1.401400 2.145501 12 H 2.364071 2.394341 2.352370 2.149092 2.473232 13 H 2.379125 3.035803 2.377650 2.145501 3.087430 14 C 3.299879 3.480651 4.065825 1.401400 2.145501 15 H 3.465385 3.939846 4.067073 2.149092 3.089920 16 H 4.088120 4.095192 4.964013 2.145501 2.467728 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 2.430067 3.399838 2.655207 0.000000 15 H 2.661019 3.726585 2.436424 1.070000 0.000000 16 H 3.397561 4.282296 3.720358 1.070000 1.852234 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4556165 4.1513270 2.5573996 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3754175959 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= 0.012593 -0.363485 2.064389 Rot= -0.421699 0.570502 0.565097 -0.421143 Ang= 229.88 deg. Keep R1 ints in memory in canonical form, NReq=4724589. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.566031079 A.U. after 13 cycles NFock= 13 Conv=0.93D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701052. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.04D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-05 1.46D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-07 1.08D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-09 6.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-11 6.99D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-14 3.55D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 303 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17370 -11.17062 -11.17012 -11.16662 -11.15487 Alpha occ. eigenvalues -- -11.15346 -1.10069 -1.02231 -0.95163 -0.86478 Alpha occ. eigenvalues -- -0.76208 -0.76073 -0.65741 -0.63498 -0.61600 Alpha occ. eigenvalues -- -0.57146 -0.54185 -0.51190 -0.51011 -0.50590 Alpha occ. eigenvalues -- -0.48481 -0.28442 -0.27970 Alpha virt. eigenvalues -- 0.14475 0.18854 0.26174 0.27640 0.27910 Alpha virt. eigenvalues -- 0.29671 0.33049 0.33402 0.36817 0.37652 Alpha virt. eigenvalues -- 0.38677 0.39494 0.42590 0.52160 0.55124 Alpha virt. eigenvalues -- 0.55847 0.60360 0.89968 0.90758 0.91705 Alpha virt. eigenvalues -- 0.94773 0.96304 1.00338 1.03939 1.04863 Alpha virt. eigenvalues -- 1.05540 1.08158 1.13189 1.14218 1.18980 Alpha virt. eigenvalues -- 1.22479 1.27884 1.30751 1.33320 1.35259 Alpha virt. eigenvalues -- 1.35798 1.37672 1.41765 1.42416 1.43178 Alpha virt. eigenvalues -- 1.49076 1.58609 1.60779 1.66457 1.73121 Alpha virt. eigenvalues -- 1.77759 1.84657 2.16841 2.17514 2.26319 Alpha virt. eigenvalues -- 2.81610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.378723 0.405602 0.472967 -0.047793 -0.051603 0.443553 2 H 0.405602 0.443703 -0.033888 -0.001001 0.001636 -0.035783 3 C 0.472967 -0.033888 5.359727 0.392061 0.401821 -0.106138 4 H -0.047793 -0.001001 0.392061 0.455391 -0.018538 0.002758 5 H -0.051603 0.001636 0.401821 -0.018538 0.455674 0.001453 6 C 0.443553 -0.035783 -0.106138 0.002758 0.001453 5.386930 7 H -0.049252 0.001597 0.001596 0.000021 0.001464 0.399987 8 H -0.047964 -0.000939 0.002803 -0.000050 0.000021 0.390970 9 C -0.104085 0.000952 -0.061323 0.000585 -0.004333 -0.061862 10 H 0.000824 0.000004 0.000329 -0.000005 0.000458 0.000210 11 C -0.073956 -0.000007 -0.018279 0.000112 0.000589 0.052993 12 H 0.000929 -0.000002 0.000128 0.000000 -0.000004 -0.009548 13 H -0.006685 0.000729 0.000681 -0.000006 0.000016 -0.018675 14 C -0.056011 0.000254 0.033461 -0.005914 -0.011995 -0.014050 15 H -0.004846 0.000578 -0.013594 -0.000498 0.000816 0.000464 16 H 0.000764 -0.000003 -0.004332 -0.000756 -0.000282 0.000046 7 8 9 10 11 12 1 C -0.049252 -0.047964 -0.104085 0.000824 -0.073956 0.000929 2 H 0.001597 -0.000939 0.000952 0.000004 -0.000007 -0.000002 3 C 0.001596 0.002803 -0.061323 0.000329 -0.018279 0.000128 4 H 0.000021 -0.000050 0.000585 -0.000005 0.000112 0.000000 5 H 0.001464 0.000021 -0.004333 0.000458 0.000589 -0.000004 6 C 0.399987 0.390970 -0.061862 0.000210 0.052993 -0.009548 7 H 0.450510 -0.017895 -0.004054 0.000646 -0.015511 -0.000595 8 H -0.017895 0.453749 0.001062 -0.000005 -0.009609 -0.001354 9 C -0.004054 0.001062 5.365134 0.405962 0.444335 -0.046758 10 H 0.000646 -0.000005 0.405962 0.443588 -0.035289 -0.000941 11 C -0.015511 -0.009609 0.444335 -0.035289 5.404193 0.391342 12 H -0.000595 -0.001354 -0.046758 -0.000941 0.391342 0.452499 13 H 0.001115 -0.000450 -0.050431 0.001623 0.402243 -0.017854 14 C 0.000498 0.000075 0.471022 -0.034080 -0.106413 0.002748 15 H 0.000014 -0.000004 -0.050595 0.001603 0.001604 0.000020 16 H -0.000001 0.000000 -0.047863 -0.001038 0.002792 -0.000050 13 14 15 16 1 C -0.006685 -0.056011 -0.004846 0.000764 2 H 0.000729 0.000254 0.000578 -0.000003 3 C 0.000681 0.033461 -0.013594 -0.004332 4 H -0.000006 -0.005914 -0.000498 -0.000756 5 H 0.000016 -0.011995 0.000816 -0.000282 6 C -0.018675 -0.014050 0.000464 0.000046 7 H 0.001115 0.000498 0.000014 -0.000001 8 H -0.000450 0.000075 -0.000004 0.000000 9 C -0.050431 0.471022 -0.050595 -0.047863 10 H 0.001623 -0.034080 0.001603 -0.001038 11 C 0.402243 -0.106413 0.001604 0.002792 12 H -0.017854 0.002748 0.000020 -0.000050 13 H 0.456203 0.001687 0.001443 0.000024 14 C 0.001687 5.350606 0.401511 0.390920 15 H 0.001443 0.401511 0.455080 -0.018747 16 H 0.000024 0.390920 -0.018747 0.454317 Mulliken charges: 1 1 C -0.261166 2 H 0.216566 3 C -0.428021 4 H 0.223635 5 H 0.222807 6 C -0.433309 7 H 0.229859 8 H 0.229589 9 C -0.257747 10 H 0.216110 11 C -0.441138 12 H 0.229441 13 H 0.228333 14 C -0.424319 15 H 0.225152 16 H 0.224208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044600 3 C 0.018420 6 C 0.026139 9 C -0.041638 11 C 0.016636 14 C 0.025041 APT charges: 1 1 C -0.242158 2 H 0.434928 3 C -0.798263 4 H 0.505240 5 H 0.398810 6 C -0.787090 7 H 0.406600 8 H 0.508189 9 C -0.753271 10 H 0.510266 11 C -0.837151 12 H 0.477616 13 H 0.252423 14 C -0.863341 15 H 0.266572 16 H 0.520631 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.192769 3 C 0.105787 6 C 0.127698 9 C -0.243005 11 C -0.107112 14 C -0.076138 Electronic spatial extent (au): = 761.9488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0992 Y= -0.0097 Z= -0.0102 Tot= 0.1002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4065 YY= -35.5686 ZZ= -47.6978 XY= 0.0439 XZ= 0.2907 YZ= 0.6347 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1511 YY= 3.9890 ZZ= -8.1401 XY= 0.0439 XZ= 0.2907 YZ= 0.6347 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8919 YYY= 20.4830 ZZZ= -156.2869 XYY= -0.2722 XXY= 6.7630 XXZ= -38.6258 XZZ= 0.7118 YZZ= 10.0784 YYZ= -39.0817 XYZ= -0.0498 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -304.5279 YYYY= -111.0925 ZZZZ= -722.9627 XXXY= 0.9993 XXXZ= -2.6762 YYYX= 1.1170 YYYZ= 47.2712 ZZZX= -0.9941 ZZZY= 62.3639 XXYY= -71.2440 XXZZ= -157.1776 YYZZ= -117.8298 XXYZ= 12.5551 YYXZ= -0.9724 ZZXY= 0.0223 N-N= 2.323754175959D+02 E-N=-1.002951891845D+03 KE= 2.311692639028D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.030 -0.117 50.339 1.287 -1.518 63.309 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013498549 -0.031188793 -0.080091079 2 1 -0.000201230 0.002493520 0.000651301 3 6 -0.032301994 0.033216258 0.029143952 4 1 0.003285961 -0.003000401 -0.009909612 5 1 0.004368547 0.000884097 -0.013379166 6 6 0.024987296 0.028471091 0.041116626 7 1 -0.003732788 0.000661647 -0.015582214 8 1 -0.003648983 -0.003314599 -0.012912132 9 6 0.008053285 0.031707959 0.074697432 10 1 0.000080316 -0.002475467 -0.000594223 11 6 0.021841664 -0.029843964 -0.037036518 12 1 -0.003752402 0.003496634 0.014114712 13 1 -0.005335788 -0.000400687 0.018034686 14 6 -0.034234301 -0.033474102 -0.031255752 15 1 0.003631406 -0.000686885 0.015198672 16 1 0.003460461 0.003453690 0.007803315 ------------------------------------------------------------------- Cartesian Forces: Max 0.080091079 RMS 0.024168289 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 0.3091 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 0.002502 0.678198 -1.092734 2 1 0 -0.002745 1.748195 -1.092430 3 6 0 1.204217 -0.016304 -1.113422 4 1 0 2.134449 0.513594 -1.081971 5 1 0 1.206731 -1.086550 -1.088856 6 6 0 -1.225816 -0.024044 -1.070070 7 1 0 -1.229581 -1.093815 -1.096554 8 1 0 -2.147909 0.517706 -1.102653 9 6 0 0.008266 -0.677578 1.111042 10 1 0 -0.013078 -1.746547 1.154268 11 6 0 -1.208839 0.039861 1.022194 12 1 0 -2.142218 -0.482449 1.049703 13 1 0 -1.190763 1.109715 1.006681 14 6 0 1.219767 -0.000025 1.143688 15 1 0 1.245321 1.068071 1.075493 16 1 0 2.138651 -0.549209 1.168001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070010 0.000000 3 C 1.388121 2.137908 0.000000 4 H 2.138319 2.468187 1.071033 0.000000 5 H 2.136474 3.081983 1.070531 1.849640 0.000000 6 C 1.415070 2.153424 2.430433 3.403025 2.654536 7 H 2.158256 3.095507 2.661708 3.728360 2.436335 8 H 2.156414 2.473042 3.394412 4.282410 3.718527 9 C 2.587430 3.277161 2.610714 3.278544 2.538332 10 H 3.305850 4.154633 3.101285 3.836778 2.637259 11 C 2.519472 2.974004 3.222864 3.978631 3.400047 12 H 3.246068 3.760565 4.011861 4.881190 4.019183 13 H 2.453086 2.495057 3.390971 3.971758 3.868182 14 C 2.635015 3.090474 2.257222 2.460489 2.482934 15 H 2.529389 2.592321 2.443135 2.398467 3.054225 16 H 3.343738 3.869520 2.522309 2.488360 2.500122 6 7 8 9 10 6 C 0.000000 7 H 1.070105 0.000000 8 H 1.069958 1.854822 0.000000 9 C 2.589849 2.564956 3.313343 0.000000 10 H 3.063565 2.640481 3.844221 1.070055 0.000000 11 C 2.093309 2.403070 2.371743 1.415612 2.153727 12 H 2.354435 2.411036 2.373389 2.160189 2.478329 13 H 2.366334 3.046416 2.390793 2.154757 3.093049 14 C 3.298815 3.494906 4.081095 1.388481 2.137839 15 H 3.450026 3.939122 4.069549 2.139827 3.084128 16 H 4.074850 4.095094 4.966767 2.135009 2.462467 11 12 13 14 15 11 C 0.000000 12 H 1.069935 0.000000 13 H 1.070119 1.855291 0.000000 14 C 2.431970 3.397721 2.657244 0.000000 15 H 2.661383 3.725614 2.437412 1.070575 0.000000 16 H 3.402051 4.283024 3.723312 1.070767 1.849916 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4558120 4.1517820 2.5574124 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3926471624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.012601 0.363416 -2.064566 Rot= 1.000000 0.000011 -0.000001 0.000026 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724603. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.568949438 A.U. after 12 cycles NFock= 12 Conv=0.67D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701071. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-02 1.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-03 1.93D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-05 1.54D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-07 8.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-09 5.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-11 4.54D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-14 2.84D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017261893 -0.030805852 -0.080008478 2 1 -0.000016406 0.002497514 0.000739801 3 6 -0.033296307 0.034546790 0.019725593 4 1 0.002949914 -0.003139311 -0.009704431 5 1 0.004226441 0.001187621 -0.013323204 6 6 0.022304428 0.026755702 0.052679070 7 1 -0.003778790 0.000728566 -0.015725755 8 1 -0.003438327 -0.003470967 -0.013448952 9 6 0.011879120 0.031432309 0.074359168 10 1 0.000239890 -0.002472118 -0.000645207 11 6 0.019075044 -0.028310896 -0.048764157 12 1 -0.003495908 0.003712912 0.014780671 13 1 -0.005380391 -0.000440642 0.018191160 14 6 -0.035292896 -0.034656488 -0.021729494 15 1 0.003536382 -0.001054920 0.015082458 16 1 0.003225915 0.003489777 0.007791760 ------------------------------------------------------------------- Cartesian Forces: Max 0.080008478 RMS 0.024650554 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009380 at pt -1 Maximum DWI gradient std dev = 0.009871271 at pt -1 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 -0.000281 0.675079 -1.101656 2 1 0 -0.004812 1.749104 -1.091935 3 6 0 1.202975 -0.014441 -1.100469 4 1 0 2.138246 0.509869 -1.099796 5 1 0 1.212979 -1.086160 -1.107970 6 6 0 -1.221237 -0.019414 -1.075940 7 1 0 -1.233030 -1.090492 -1.114924 8 1 0 -2.150367 0.513609 -1.114803 9 6 0 0.004929 -0.674470 1.119612 10 1 0 -0.014607 -1.747670 1.153301 11 6 0 -1.204647 0.035230 1.028616 12 1 0 -2.144559 -0.478461 1.061924 13 1 0 -1.196167 1.106655 1.028241 14 6 0 1.218255 -0.002058 1.130474 15 1 0 1.250085 1.068497 1.097700 16 1 0 2.142295 -0.544060 1.180665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074078 0.000000 3 C 1.386818 2.137501 0.000000 4 H 2.144900 2.475573 1.072210 0.000000 5 H 2.138691 3.085772 1.071792 1.844857 0.000000 6 C 1.404890 2.146532 2.424341 3.401005 2.657889 7 H 2.153389 3.093922 2.663121 3.731874 2.446022 8 H 2.156181 2.475960 3.394693 4.288641 3.724432 9 C 2.599104 3.280967 2.607626 3.298405 2.567293 10 H 3.309796 4.155551 3.092906 3.848078 2.656672 11 C 2.529419 2.978876 3.214361 3.991285 3.415762 12 H 3.257248 3.765590 4.012137 4.898188 4.043612 13 H 2.480496 2.515395 3.397667 4.000375 3.895615 14 C 2.631682 3.082461 2.231030 2.466284 2.487154 15 H 2.560343 2.613904 2.450902 2.435135 3.083651 16 H 3.359452 3.877290 2.523170 2.512227 2.528903 6 7 8 9 10 6 C 0.000000 7 H 1.071852 0.000000 8 H 1.071870 1.847876 0.000000 9 C 2.598659 2.588198 3.324070 0.000000 10 H 3.067953 2.657308 3.849565 1.073907 0.000000 11 C 2.105330 2.421326 2.391124 1.405357 2.147202 12 H 2.373544 2.438060 2.392150 2.159177 2.481116 13 H 2.386679 3.069523 2.419678 2.150206 3.091747 14 C 3.289329 3.497899 4.081029 1.387234 2.137201 15 H 3.466365 3.965198 4.094648 2.142155 3.087610 16 H 4.084221 4.118389 4.981444 2.142211 2.470151 11 12 13 14 15 11 C 0.000000 12 H 1.071644 0.000000 13 H 1.071459 1.847478 0.000000 14 C 2.425330 3.397084 2.658784 0.000000 15 H 2.664230 3.730679 2.447535 1.071530 0.000000 16 H 3.400106 4.288999 3.727388 1.072443 1.844793 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4693406 4.1461801 2.5552007 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4398051551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= 0.000025 0.000044 0.000015 Rot= 1.000000 -0.000182 -0.000012 -0.000030 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724589. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.576310366 A.U. after 12 cycles NFock= 12 Conv=0.41D-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= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014352491 -0.021876085 -0.074670582 2 1 0.000122533 -0.000410677 0.000175347 3 6 -0.025948237 0.028978976 0.020060988 4 1 0.001133863 -0.002320107 -0.008462340 5 1 0.003149065 0.002003606 -0.011650245 6 6 0.017425225 0.022663798 0.046078636 7 1 -0.002754193 0.001833820 -0.013734135 8 1 -0.001317016 -0.002672249 -0.011723605 9 6 0.009252496 0.022745376 0.069734504 10 1 0.000304051 0.000305069 -0.000321025 11 6 0.014255818 -0.024334155 -0.042171893 12 1 -0.001524225 0.002758726 0.013028711 13 1 -0.004155436 -0.001375383 0.015933355 14 6 -0.027883167 -0.029402146 -0.022050588 15 1 0.002452403 -0.001691825 0.013213262 16 1 0.001134329 0.002793256 0.006559610 ------------------------------------------------------------------- Cartesian Forces: Max 0.074670582 RMS 0.021673160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000055126 Magnitude of corrector gradient = 0.1507112140 Magnitude of analytic gradient = 0.1501560604 Magnitude of difference = 0.0012284900 Angle between gradients (degrees)= 0.4174 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003701 at pt 1 Maximum DWI gradient std dev = 0.003929502 at pt 23 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 = 0.23609 NET REACTION COORDINATE UP TO THIS POINT = 0.23609 # OF POINTS ALONG THE PATH = 1 # 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 0.003407 0.670680 -1.120950 2 1 0 -0.003753 1.745795 -1.093003 3 6 0 1.197192 -0.007461 -1.096036 4 1 0 2.139563 0.505722 -1.123972 5 1 0 1.220399 -1.079841 -1.141320 6 6 0 -1.217622 -0.014152 -1.063137 7 1 0 -1.239530 -1.084183 -1.154396 8 1 0 -2.151497 0.508260 -1.149302 9 6 0 0.007281 -0.669781 1.137654 10 1 0 -0.013283 -1.744759 1.153473 11 6 0 -1.201933 0.029472 1.016902 12 1 0 -2.146590 -0.472994 1.100803 13 1 0 -1.206640 1.101953 1.074050 14 6 0 1.211913 -0.009179 1.125502 15 1 0 1.255305 1.063388 1.135379 16 1 0 2.143185 -0.538333 1.199061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075503 0.000000 3 C 1.373178 2.125132 0.000000 4 H 2.142517 2.476397 1.073406 0.000000 5 H 2.132089 3.079789 1.073586 1.832805 0.000000 6 C 1.401160 2.138173 2.415047 3.397743 2.661907 7 H 2.150710 3.088639 2.664648 3.734567 2.459967 8 H 2.161203 2.479409 3.388588 4.291136 3.727172 9 C 2.626431 3.288002 2.616089 3.323159 2.614101 10 H 3.317774 4.150990 3.089295 3.858260 2.688896 11 C 2.536613 2.972053 3.197135 3.996968 3.428730 12 H 3.296463 3.785176 4.027865 4.927334 4.090476 13 H 2.543273 2.560779 3.423226 4.047699 3.944439 14 C 2.639932 3.078886 2.221587 2.487125 2.506964 15 H 2.610075 2.648885 2.475743 2.489492 3.126980 16 H 3.379765 3.883316 2.538542 2.546871 2.573354 6 7 8 9 10 6 C 0.000000 7 H 1.074139 0.000000 8 H 1.073528 1.835098 0.000000 9 C 2.602636 2.641923 3.358314 0.000000 10 H 3.059214 2.695608 3.866630 1.075291 0.000000 11 C 2.080555 2.440528 2.413162 1.402046 2.139962 12 H 2.399198 2.506438 2.454762 2.163156 2.484182 13 H 2.411094 3.121897 2.487673 2.148648 3.087746 14 C 3.269985 3.516125 4.093287 1.373929 2.124647 15 H 3.479933 4.009904 4.139352 2.135754 3.081450 16 H 4.085013 4.156859 5.005444 2.140826 2.471416 11 12 13 14 15 11 C 0.000000 12 H 1.073261 0.000000 13 H 1.074012 1.834306 0.000000 14 C 2.416596 3.390469 2.662078 0.000000 15 H 2.668527 3.732902 2.463011 1.073490 0.000000 16 H 3.397852 4.291398 3.731956 1.073631 1.832456 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4970582 4.1330172 2.5496107 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5773409167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000059 0.000084 0.000171 Rot= 1.000000 -0.000355 -0.000026 -0.000032 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.591288897 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701033. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-02 1.35D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-03 2.42D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.97D-05 1.60D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-07 8.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-09 6.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-11 5.09D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-14 3.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 303 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012129076 -0.010234518 -0.063206560 2 1 0.000459824 -0.001066465 -0.000928020 3 6 -0.015044499 0.020475166 0.011048391 4 1 -0.000685297 -0.000622264 -0.005844504 5 1 0.001456367 0.002777677 -0.008141481 6 6 0.007993050 0.014564188 0.044279962 7 1 -0.001265113 0.002782655 -0.009755174 8 1 0.000904872 -0.000978914 -0.008784780 9 6 0.007731866 0.011313022 0.059085027 10 1 0.000438160 0.000976644 0.000548265 11 6 0.004666522 -0.015978264 -0.040357977 12 1 0.000688241 0.000971035 0.010026140 13 1 -0.002283937 -0.002677367 0.011431176 14 6 -0.017341141 -0.020525962 -0.012960553 15 1 0.000827739 -0.002706950 0.009275394 16 1 -0.000675728 0.000930316 0.004284693 ------------------------------------------------------------------- Cartesian Forces: Max 0.063206560 RMS 0.017310231 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017679 at pt 32 Maximum DWI gradient std dev = 0.013347977 at pt 33 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 = 0.30823 NET REACTION COORDINATE UP TO THIS POINT = 0.54432 # 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 0.007619 0.668426 -1.141966 2 1 0 -0.001261 1.742761 -1.099686 3 6 0 1.192969 -0.000880 -1.093840 4 1 0 2.136922 0.506756 -1.144061 5 1 0 1.224631 -1.070915 -1.169352 6 6 0 -1.215846 -0.009749 -1.047039 7 1 0 -1.243223 -1.074965 -1.188775 8 1 0 -2.147423 0.507884 -1.181637 9 6 0 0.009983 -0.667119 1.157256 10 1 0 -0.011256 -1.741942 1.158120 11 6 0 -1.201381 0.024514 1.002282 12 1 0 -2.143575 -0.472819 1.138243 13 1 0 -1.214025 1.093443 1.114668 14 6 0 1.206825 -0.015788 1.122620 15 1 0 1.257124 1.055059 1.167409 16 1 0 2.140084 -0.538162 1.213243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075203 0.000000 3 C 1.362109 2.113411 0.000000 4 H 2.135432 2.470122 1.072970 0.000000 5 H 2.123011 3.069925 1.073163 1.822624 0.000000 6 C 1.402070 2.132904 2.409286 3.393706 2.664013 7 H 2.146208 3.080582 2.664151 3.732187 2.467934 8 H 2.161378 2.477428 3.380055 4.284510 3.723374 9 C 2.658968 3.301733 2.628834 3.346329 2.655471 10 H 3.331760 4.152221 3.090757 3.869283 2.719341 11 C 2.544426 2.968321 3.182340 3.997951 3.435330 12 H 3.336080 3.808757 4.041961 4.948852 4.126442 13 H 2.601047 2.606870 3.445094 4.083491 3.980984 14 C 2.652280 3.080683 2.216553 2.505190 2.523240 15 H 2.654045 2.682571 2.496472 2.533293 3.159315 16 H 3.398568 3.890708 2.551143 2.578516 2.607420 6 7 8 9 10 6 C 0.000000 7 H 1.074953 0.000000 8 H 1.074196 1.822921 0.000000 9 C 2.606475 2.690860 3.391969 0.000000 10 H 3.051926 2.733224 3.885793 1.075033 0.000000 11 C 2.049658 2.451803 2.428609 1.403487 2.135662 12 H 2.418795 2.566754 2.518657 2.162389 2.481502 13 H 2.426934 3.163652 2.546984 2.144665 3.080252 14 C 3.252197 3.530883 4.103025 1.363035 2.112957 15 H 3.486140 4.042319 4.172333 2.126350 3.071171 16 H 4.080485 4.183851 5.021193 2.134735 2.465845 11 12 13 14 15 11 C 0.000000 12 H 1.074037 0.000000 13 H 1.074895 1.821482 0.000000 14 C 2.411548 3.381464 2.662888 0.000000 15 H 2.670868 3.728272 2.472009 1.072963 0.000000 16 H 3.395070 4.284814 3.731205 1.073340 1.822106 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5216802 4.1156317 2.5416423 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6424949499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= 0.000017 0.000043 0.000151 Rot= 1.000000 -0.000365 -0.000029 -0.000025 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724605. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602770543 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701075. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.33D-02 1.29D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-03 2.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 8.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-09 7.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.81D-12 5.06D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-14 3.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010509941 -0.002827737 -0.051216298 2 1 0.000658100 -0.000396737 -0.001996380 3 6 -0.008207538 0.015279095 0.001269652 4 1 -0.000657772 0.000725542 -0.003542711 5 1 0.000624403 0.001800573 -0.004855984 6 6 0.001772481 0.009465734 0.043203821 7 1 -0.000542348 0.002292423 -0.006046386 8 1 0.001483381 0.000220060 -0.006026039 9 6 0.006711444 0.003906443 0.047625156 10 1 0.000488063 0.000389951 0.001468323 11 6 -0.001640495 -0.010840232 -0.039094089 12 1 0.001322454 -0.000263429 0.007079849 13 1 -0.001237699 -0.002282006 0.007249028 14 6 -0.010648274 -0.015212536 -0.003090349 15 1 0.000130639 -0.001737928 0.005579975 16 1 -0.000766781 -0.000519213 0.002392433 ------------------------------------------------------------------- Cartesian Forces: Max 0.051216298 RMS 0.014153304 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005224 at pt 26 Maximum DWI gradient std dev = 0.006778308 at pt 36 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 = 0.30779 NET REACTION COORDINATE UP TO THIS POINT = 0.85211 # 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 0.012432 0.668243 -1.163142 2 1 0 0.002648 1.742124 -1.113432 3 6 0 1.190160 0.005488 -1.095668 4 1 0 2.133840 0.512309 -1.158534 5 1 0 1.227214 -1.062966 -1.188371 6 6 0 -1.215950 -0.006104 -1.026706 7 1 0 -1.245572 -1.065424 -1.213693 8 1 0 -2.140720 0.511495 -1.208599 9 6 0 0.013129 -0.666453 1.176835 10 1 0 -0.008557 -1.741155 1.168622 11 6 0 -1.203035 0.020224 0.983908 12 1 0 -2.138003 -0.476858 1.170516 13 1 0 -1.219567 1.084112 1.145294 14 6 0 1.202858 -0.022086 1.123614 15 1 0 1.257349 1.047422 1.189562 16 1 0 2.136211 -0.542857 1.222436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075075 0.000000 3 C 1.353086 2.103902 0.000000 4 H 2.127137 2.460987 1.073011 0.000000 5 H 2.115045 3.061650 1.073108 1.817788 0.000000 6 C 1.407934 2.132792 2.407125 3.392230 2.666859 7 H 2.142598 3.074155 2.663376 3.729975 2.472917 8 H 2.159328 2.473364 3.370987 4.274853 3.717837 9 C 2.693865 3.323654 2.645973 3.367617 2.688015 10 H 3.353023 4.164268 3.100757 3.883763 2.746359 11 C 2.550904 2.969419 3.170526 3.995866 3.434852 12 H 3.373661 3.837015 4.055233 4.965035 4.151211 13 H 2.649461 2.651157 3.462965 4.108518 4.005330 14 C 2.668881 3.091491 2.219490 2.522005 2.535606 15 H 2.688645 2.713055 2.512452 2.562837 3.179498 16 H 3.415873 3.902500 2.563064 2.604303 2.628456 6 7 8 9 10 6 C 0.000000 7 H 1.076104 0.000000 8 H 1.075264 1.813281 0.000000 9 C 2.608119 2.730958 3.422998 0.000000 10 H 3.047567 2.768076 3.907906 1.074952 0.000000 11 C 2.010828 2.451508 2.434684 1.409894 2.136201 12 H 2.428904 2.612909 2.576244 2.159481 2.476488 13 H 2.430261 3.191551 2.591760 2.141264 3.073959 14 C 3.236473 3.542085 4.111379 1.354066 2.103508 15 H 3.484102 4.062556 4.193478 2.117926 3.062534 16 H 4.072312 4.200507 5.031274 2.127165 2.457406 11 12 13 14 15 11 C 0.000000 12 H 1.075211 0.000000 13 H 1.076186 1.811295 0.000000 14 C 2.410317 3.371998 2.663135 0.000000 15 H 2.674120 3.721856 2.477583 1.072924 0.000000 16 H 3.394779 4.275039 3.730178 1.073367 1.817269 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5394195 4.0958382 2.5316367 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5722792036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= 0.000140 0.000023 0.000115 Rot= 1.000000 -0.000267 -0.000028 -0.000016 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724563. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.611729848 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701018. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-02 1.13D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-03 1.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-05 1.19D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.75D-07 1.00D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.68D-12 4.74D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009671063 0.001442955 -0.039701095 2 1 0.000735360 0.000099343 -0.002843521 3 6 -0.003985213 0.012092106 -0.008595235 4 1 -0.000468943 0.001105838 -0.001857310 5 1 0.000359510 0.001230511 -0.002154858 6 6 -0.002255396 0.006250290 0.043312735 7 1 -0.000353859 0.001859823 -0.002978792 8 1 0.001533090 0.000553781 -0.003609116 9 6 0.006391888 -0.000517164 0.036434816 10 1 0.000485604 -0.000037195 0.002222575 11 6 -0.005582976 -0.007477077 -0.039047470 12 1 0.001404043 -0.000627735 0.004423315 13 1 -0.000829119 -0.001931433 0.003852554 14 6 -0.006494660 -0.011803852 0.006861653 15 1 -0.000001353 -0.001229355 0.002584609 16 1 -0.000609041 -0.001010835 0.001095139 ------------------------------------------------------------------- Cartesian Forces: Max 0.043312735 RMS 0.012198032 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005991 at pt 18 Maximum DWI gradient std dev = 0.007574519 at pt 36 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 = 0.30696 NET REACTION COORDINATE UP TO THIS POINT = 1.15907 # 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 0.017719 0.669592 -1.182045 2 1 0 0.007418 1.743598 -1.133672 3 6 0 1.188549 0.011628 -1.102872 4 1 0 2.131732 0.519422 -1.167355 5 1 0 1.229398 -1.056444 -1.196098 6 6 0 -1.217692 -0.003219 -1.002568 7 1 0 -1.247970 -1.056563 -1.226153 8 1 0 -2.133633 0.516121 -1.226419 9 6 0 0.016741 -0.667343 1.194006 10 1 0 -0.005515 -1.742124 1.184681 11 6 0 -1.206503 0.016683 0.962098 12 1 0 -2.132060 -0.482125 1.193028 13 1 0 -1.224594 1.075059 1.162809 14 6 0 1.199893 -0.028033 1.129900 15 1 0 1.257568 1.040877 1.199401 16 1 0 2.133069 -0.549575 1.227400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075144 0.000000 3 C 1.345372 2.096601 0.000000 4 H 2.119391 2.452030 1.073129 0.000000 5 H 2.108925 3.055711 1.072911 1.816146 0.000000 6 C 1.418142 2.137629 2.408376 3.393958 2.671139 7 H 2.140917 3.070091 2.663242 3.729554 2.477550 8 H 2.157275 2.469697 3.362539 4.265775 3.712661 9 C 2.726356 3.351241 2.666418 3.384912 2.708235 10 H 3.379098 4.186310 3.119989 3.900575 2.768262 11 C 2.553891 2.974575 3.162341 3.991382 3.426810 12 H 3.404259 3.865844 4.067111 4.975382 4.163792 13 H 2.684415 2.690470 3.476701 4.123508 4.016195 14 C 2.688737 3.111982 2.233153 2.538782 2.543377 15 H 2.710417 2.738598 2.522811 2.576356 3.184017 16 H 3.430233 3.918125 2.576283 2.622520 2.635694 6 7 8 9 10 6 C 0.000000 7 H 1.077237 0.000000 8 H 1.076462 1.804919 0.000000 9 C 2.605729 2.758289 3.447195 0.000000 10 H 3.045853 2.797465 3.929626 1.075052 0.000000 11 C 1.964799 2.437626 2.428706 1.420563 2.141336 12 H 2.426121 2.638946 2.617293 2.156769 2.471814 13 H 2.419006 3.201797 2.616712 2.139591 3.069715 14 C 3.223779 3.549774 4.118342 1.346356 2.096215 15 H 3.473574 4.069434 4.202406 2.111327 3.056255 16 H 4.061880 4.208134 5.036038 2.119866 2.448987 11 12 13 14 15 11 C 0.000000 12 H 1.076473 0.000000 13 H 1.077391 1.802563 0.000000 14 C 2.412654 3.363346 2.663837 0.000000 15 H 2.678980 3.716068 2.482667 1.072719 0.000000 16 H 3.397613 4.265801 3.730618 1.073467 1.815716 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5494661 4.0773782 2.5207958 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4279806177 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= 0.000215 0.000001 0.000078 Rot= 1.000000 -0.000093 -0.000023 -0.000006 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724549. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619356883 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700999. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-02 1.16D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-05 1.15D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-07 9.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-09 7.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-12 4.49D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009005191 0.003184868 -0.029977161 2 1 0.000730045 0.000316948 -0.003298813 3 6 -0.001743482 0.010373889 -0.017099491 4 1 -0.000202161 0.001035461 -0.001080064 5 1 0.000303814 0.000846021 -0.000402308 6 6 -0.004192695 0.004456756 0.044499614 7 1 -0.000385832 0.001425958 -0.000914025 8 1 0.001250707 0.000455484 -0.001775061 9 6 0.006197932 -0.002459974 0.026908740 10 1 0.000457360 -0.000228501 0.002645421 11 6 -0.007290379 -0.005509060 -0.040240212 12 1 0.001121249 -0.000554453 0.002375288 13 1 -0.000733691 -0.001512029 0.001606536 14 6 -0.004197520 -0.009972052 0.015479591 15 1 0.000052972 -0.000857229 0.000645606 16 1 -0.000373512 -0.001002087 0.000626338 ------------------------------------------------------------------- Cartesian Forces: Max 0.044499614 RMS 0.011441737 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008363 at pt 14 Maximum DWI gradient std dev = 0.007157001 at pt 36 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 = 0.30692 NET REACTION COORDINATE UP TO THIS POINT = 1.46599 # 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 0.022841 0.671562 -1.197138 2 1 0 0.012185 1.746040 -1.156894 3 6 0 1.187827 0.017330 -1.114690 4 1 0 2.131052 0.525953 -1.174230 5 1 0 1.231436 -1.051432 -1.195392 6 6 0 -1.220244 -0.000996 -0.976367 7 1 0 -1.250769 -1.049081 -1.228234 8 1 0 -2.127807 0.519586 -1.234583 9 6 0 0.020349 -0.668949 1.207370 10 1 0 -0.002614 -1.743910 1.203422 11 6 0 -1.210737 0.013883 0.938310 12 1 0 -2.127338 -0.486371 1.204836 13 1 0 -1.229528 1.067219 1.169363 14 6 0 1.197785 -0.033476 1.140820 15 1 0 1.258147 1.035692 1.199957 16 1 0 2.131182 -0.556006 1.231938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075284 0.000000 3 C 1.338659 2.091017 0.000000 4 H 2.113357 2.445099 1.073273 0.000000 5 H 2.104617 3.051869 1.072692 1.816012 0.000000 6 C 1.430501 2.145601 2.412109 3.398236 2.676214 7 H 2.140949 3.068036 2.663996 3.731000 2.482423 8 H 2.156337 2.467750 3.355602 4.259291 3.708658 9 C 2.752932 3.379642 2.688111 3.399246 2.717773 10 H 3.405561 4.213201 3.145276 3.918934 2.785088 11 C 2.552331 2.980904 3.157203 3.986552 3.413472 12 H 3.425429 3.890886 4.077283 4.981831 4.166744 13 H 2.706529 2.722889 3.487516 4.132662 4.017100 14 C 2.709911 3.138760 2.256103 2.558008 2.548578 15 H 2.721146 2.758943 2.529742 2.580419 3.177184 16 H 3.442736 3.936506 2.593317 2.638234 2.635701 6 7 8 9 10 6 C 0.000000 7 H 1.078356 0.000000 8 H 1.077661 1.797207 0.000000 9 C 2.598834 2.773519 3.462704 0.000000 10 H 3.044972 2.820218 3.947623 1.075214 0.000000 11 C 1.914758 2.413588 2.412097 1.433257 2.149345 12 H 2.411650 2.646667 2.638695 2.155435 2.468980 13 H 2.396941 3.198070 2.624073 2.139607 3.067398 14 C 3.214093 3.555177 4.124073 1.339631 2.090565 15 H 3.457387 4.066577 4.202146 2.106656 3.052166 16 H 4.051753 4.211076 5.037818 2.113995 2.442338 11 12 13 14 15 11 C 0.000000 12 H 1.077705 0.000000 13 H 1.078543 1.794705 0.000000 14 C 2.417485 3.356435 2.665369 0.000000 15 H 2.684761 3.711901 2.488063 1.072502 0.000000 16 H 3.402854 4.259176 3.732713 1.073578 1.815685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5535953 4.0622909 2.5104470 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2768096799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= 0.000215 -0.000011 0.000052 Rot= 1.000000 0.000066 -0.000017 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724493. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.626554962 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700923. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 1.08D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 9.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-09 6.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-12 4.15D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007937027 0.003601032 -0.022572452 2 1 0.000653063 0.000349833 -0.003401181 3 6 -0.000365980 0.009136827 -0.023118242 4 1 -0.000029335 0.000857504 -0.001090988 5 1 0.000264172 0.000701788 0.000484498 6 6 -0.004663991 0.003368159 0.045363432 7 1 -0.000417767 0.001110333 0.000300398 8 1 0.000910031 0.000269058 -0.000476737 9 6 0.005550470 -0.003060552 0.019672467 10 1 0.000389283 -0.000264496 0.002759304 11 6 -0.007455886 -0.004222593 -0.041271366 12 1 0.000773419 -0.000388939 0.000917285 13 1 -0.000697089 -0.001193067 0.000304643 14 6 -0.002719541 -0.008697456 0.021635179 15 1 0.000086572 -0.000715106 -0.000343281 16 1 -0.000214448 -0.000852324 0.000837041 ------------------------------------------------------------------- Cartesian Forces: Max 0.045363432 RMS 0.011255128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009936 at pt 14 Maximum DWI gradient std dev = 0.006079873 at pt 47 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 = 0.30786 NET REACTION COORDINATE UP TO THIS POINT = 1.77385 # 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 0.027285 0.673619 -1.208786 2 1 0 0.016296 1.748604 -1.180546 3 6 0 1.187781 0.022501 -1.129539 4 1 0 2.131305 0.531483 -1.183179 5 1 0 1.233240 -1.047240 -1.190604 6 6 0 -1.222878 0.000749 -0.949509 7 1 0 -1.253681 -1.042814 -1.223740 8 1 0 -2.123487 0.521564 -1.235006 9 6 0 0.023480 -0.670741 1.217357 10 1 0 -0.000295 -1.745830 1.222669 11 6 0 -1.214915 0.011674 0.913792 12 1 0 -2.124054 -0.489243 1.207979 13 1 0 -1.234256 1.060536 1.168986 14 6 0 1.196387 -0.038373 1.154833 15 1 0 1.258869 1.031285 1.195938 16 1 0 2.130128 -0.561544 1.239553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075412 0.000000 3 C 1.333037 2.086723 0.000000 4 H 2.108971 2.440215 1.073396 0.000000 5 H 2.101432 3.049229 1.072446 1.816299 0.000000 6 C 1.443221 2.154978 2.417470 3.403943 2.681217 7 H 2.141785 3.067038 2.665428 3.733389 2.487147 8 H 2.156300 2.467239 3.350326 4.255120 3.705501 9 C 2.773713 3.406350 2.710000 3.413333 2.720946 10 H 3.430229 4.241083 3.173547 3.939287 2.798844 11 C 2.546874 2.986479 3.154088 3.983049 3.397536 12 H 3.438206 3.910769 4.085844 4.986742 4.163651 13 H 2.719373 2.749112 3.496713 4.139998 4.012347 14 C 2.731377 3.168579 2.285198 2.581687 2.553477 15 H 2.725329 2.776006 2.535851 2.582856 3.164887 16 H 3.455711 3.957518 2.615669 2.657883 2.635521 6 7 8 9 10 6 C 0.000000 7 H 1.079432 0.000000 8 H 1.078821 1.789963 0.000000 9 C 2.588361 2.780024 3.470611 0.000000 10 H 3.043617 2.837275 3.960957 1.075365 0.000000 11 C 1.863350 2.383798 2.388058 1.446190 2.158594 12 H 2.388925 2.641448 2.643843 2.155210 2.467707 13 H 2.368818 3.185843 2.619236 2.140458 3.066143 14 C 3.206653 3.559402 4.128731 1.333982 2.086159 15 H 3.438607 4.058280 4.196384 2.103221 3.049357 16 H 4.043614 4.213028 5.038830 2.109593 2.437523 11 12 13 14 15 11 C 0.000000 12 H 1.078887 0.000000 13 H 1.079635 1.787478 0.000000 14 C 2.423837 3.351333 2.667551 0.000000 15 H 2.690506 3.708951 2.493443 1.072269 0.000000 16 H 3.409401 4.254913 3.735667 1.073666 1.816067 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5543928 4.0496412 2.5008186 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1481162823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= 0.000165 -0.000018 0.000038 Rot= 1.000000 0.000164 -0.000011 0.000002 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.633622998 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-02 9.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-03 1.90D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-05 9.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 8.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 5.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-12 3.65D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006434537 0.003473924 -0.017040793 2 1 0.000511639 0.000309253 -0.003296155 3 6 0.000596505 0.008015692 -0.026595382 4 1 0.000065199 0.000712323 -0.001560067 5 1 0.000230499 0.000667237 0.000804361 6 6 -0.004238763 0.002633531 0.044642534 7 1 -0.000403151 0.000899478 0.000991850 8 1 0.000633616 0.000115406 0.000452021 9 6 0.004413937 -0.003093537 0.014339319 10 1 0.000270350 -0.000237430 0.002689451 11 6 -0.006700653 -0.003286296 -0.040816818 12 1 0.000499824 -0.000252022 -0.000129054 13 1 -0.000642479 -0.000979114 -0.000434642 14 6 -0.001643156 -0.007582489 0.025252004 15 1 0.000097597 -0.000681480 -0.000713556 16 1 -0.000125503 -0.000714476 0.001414926 ------------------------------------------------------------------- Cartesian Forces: Max 0.044642534 RMS 0.011009967 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009714 at pt 19 Maximum DWI gradient std dev = 0.005199602 at pt 71 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 = 0.30849 NET REACTION COORDINATE UP TO THIS POINT = 2.08234 # 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 0.030858 0.675584 -1.217878 2 1 0 0.019360 1.750950 -1.203829 3 6 0 1.188244 0.027205 -1.146364 4 1 0 2.132008 0.536322 -1.196670 5 1 0 1.234924 -1.043288 -1.184608 6 6 0 -1.225189 0.002178 -0.922799 7 1 0 -1.256458 -1.037423 -1.215269 8 1 0 -2.120373 0.522445 -1.229602 9 6 0 0.025907 -0.672526 1.224868 10 1 0 0.001100 -1.747602 1.241701 11 6 0 -1.218626 0.009888 0.889323 12 1 0 -2.121897 -0.491139 1.204616 13 1 0 -1.238671 1.054696 1.164472 14 6 0 1.195522 -0.042807 1.170876 15 1 0 1.259691 1.027122 1.190485 16 1 0 2.129431 -0.566387 1.252209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075519 0.000000 3 C 1.328553 2.083479 0.000000 4 H 2.105867 2.436935 1.073509 0.000000 5 H 2.098905 3.047249 1.072192 1.816610 0.000000 6 C 1.455404 2.164736 2.423894 3.410437 2.685833 7 H 2.142798 3.066409 2.667348 3.736136 2.491577 8 H 2.156706 2.467458 3.346511 4.252531 3.702912 9 C 2.790060 3.431012 2.731921 3.429405 2.721169 10 H 3.452861 4.268585 3.203452 3.962667 2.811647 11 C 2.538633 2.990851 3.152355 3.981864 3.380869 12 H 3.444426 3.925882 4.093020 4.991748 4.157103 13 H 2.725989 2.770606 3.505084 4.147912 4.004795 14 C 2.752939 3.200022 2.318309 2.611066 2.559457 15 H 2.726503 2.791967 2.542794 2.588499 3.150916 16 H 3.470998 3.981779 2.644113 2.685699 2.639252 6 7 8 9 10 6 C 0.000000 7 H 1.080410 0.000000 8 H 1.079889 1.783183 0.000000 9 C 2.575449 2.780625 3.472592 0.000000 10 H 3.041476 2.850001 3.970025 1.075494 0.000000 11 C 1.812150 2.351084 2.359175 1.458472 2.168103 12 H 2.360792 2.627404 2.636811 2.155544 2.467223 13 H 2.337665 3.168666 2.606201 2.141518 3.065268 14 C 3.200834 3.563025 4.132428 1.329459 2.082783 15 H 3.419225 4.047344 4.187642 2.100526 3.047256 16 H 4.038242 4.215989 5.040414 2.106377 2.434168 11 12 13 14 15 11 C 0.000000 12 H 1.079970 0.000000 13 H 1.080617 1.780816 0.000000 14 C 2.431081 3.347746 2.670177 0.000000 15 H 2.695833 3.706811 2.498649 1.072031 0.000000 16 H 3.416615 4.252259 3.738946 1.073749 1.816460 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5537456 4.0374078 2.4915105 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0431716006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= 0.000103 -0.000023 0.000030 Rot= 1.000000 0.000218 -0.000008 0.000001 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724503. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640476139 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700930. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-02 8.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-03 1.82D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-05 8.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-07 7.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-09 4.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-12 3.06D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004761745 0.003122381 -0.012841183 2 1 0.000324962 0.000242091 -0.003088645 3 6 0.001208952 0.006984086 -0.028051795 4 1 0.000102640 0.000615033 -0.002206405 5 1 0.000223211 0.000662347 0.000802485 6 6 -0.003294647 0.002101823 0.041861224 7 1 -0.000355695 0.000738442 0.001352475 8 1 0.000428744 0.000017354 0.001088775 9 6 0.003057736 -0.002882191 0.010388042 10 1 0.000111929 -0.000187350 0.002528567 11 6 -0.005422863 -0.002564344 -0.038357180 12 1 0.000306285 -0.000166128 -0.000854730 13 1 -0.000567958 -0.000816193 -0.000831946 14 6 -0.000908553 -0.006581025 0.026835452 15 1 0.000116049 -0.000674077 -0.000733184 16 1 -0.000092537 -0.000612252 0.002108047 ------------------------------------------------------------------- Cartesian Forces: Max 0.041861224 RMS 0.010442270 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= -0.0022192029 Current lowest Hessian eigenvalue = 0.0008783673 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008681 at pt 19 Maximum DWI gradient std dev = 0.004606616 at pt 71 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 = 0.30874 NET REACTION COORDINATE UP TO THIS POINT = 2.39109 # 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 0.033553 0.677411 -1.225159 2 1 0 0.021108 1.752953 -1.226807 3 6 0 1.189052 0.031585 -1.164734 4 1 0 2.132810 0.540861 -1.216142 5 1 0 1.236750 -1.039221 -1.178954 6 6 0 -1.226955 0.003399 -0.896836 7 1 0 -1.258969 -1.032698 -1.204392 8 1 0 -2.118135 0.522655 -1.219871 9 6 0 0.027576 -0.674249 1.230644 10 1 0 0.001298 -1.749120 1.260539 11 6 0 -1.221671 0.008406 0.865527 12 1 0 -2.120542 -0.492498 1.196435 13 1 0 -1.242741 1.049487 1.157523 14 6 0 1.194998 -0.046923 1.188490 15 1 0 1.260750 1.022868 1.185309 16 1 0 2.128711 -0.570864 1.270989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075615 0.000000 3 C 1.325112 2.081119 0.000000 4 H 2.103712 2.434865 1.073631 0.000000 5 H 2.096817 3.045704 1.071962 1.816856 0.000000 6 C 1.466618 2.174277 2.430978 3.417432 2.690072 7 H 2.143716 3.065770 2.669659 3.739036 2.495857 8 H 2.157253 2.467801 3.343902 4.250986 3.700863 9 C 2.803211 3.454043 2.754100 3.448951 2.720565 10 H 3.473872 4.295555 3.234751 3.990150 2.825141 11 C 2.528660 2.994294 3.151838 3.983640 3.364708 12 H 3.445712 3.937107 4.099170 4.997935 4.148830 13 H 2.728469 2.788764 3.513207 4.157803 3.996211 14 C 2.774764 3.232836 2.354540 2.647118 2.567331 15 H 2.726850 2.808565 2.551565 2.599958 3.137280 16 H 3.489790 4.010124 2.679300 2.724292 2.648995 6 7 8 9 10 6 C 0.000000 7 H 1.081255 0.000000 8 H 1.080825 1.776944 0.000000 9 C 2.561099 2.777244 3.470113 0.000000 10 H 3.038782 2.859619 3.975600 1.075608 0.000000 11 C 1.762378 2.317294 2.327442 1.469675 2.177289 12 H 2.329420 2.607316 2.620893 2.156065 2.466864 13 H 2.305416 3.148714 2.587638 2.142503 3.064384 14 C 3.196400 3.566454 4.135393 1.325967 2.080285 15 H 3.400488 4.035468 4.177555 2.098327 3.045620 16 H 4.036054 4.221040 5.043399 2.104063 2.431930 11 12 13 14 15 11 C 0.000000 12 H 1.080914 0.000000 13 H 1.081459 1.774758 0.000000 14 C 2.438781 3.345356 2.673134 0.000000 15 H 2.700704 3.705346 2.503787 1.071815 0.000000 16 H 3.424180 4.250629 3.742339 1.073843 1.816777 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5529126 4.0233049 2.4819050 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9511532797 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= 0.000039 -0.000026 0.000023 Rot= 1.000000 0.000250 -0.000006 -0.000001 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724503. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646917214 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700930. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-02 7.72D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-05 7.33D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-07 7.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 5.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-12 3.10D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003178468 0.002677700 -0.009636161 2 1 0.000118851 0.000162863 -0.002830241 3 6 0.001477113 0.006076461 -0.028070772 4 1 0.000086532 0.000551033 -0.002843757 5 1 0.000247398 0.000663322 0.000631543 6 6 -0.002107945 0.001682637 0.037037712 7 1 -0.000289845 0.000595848 0.001464803 8 1 0.000283484 -0.000030004 0.001443543 9 6 0.001749342 -0.002560394 0.007481666 10 1 -0.000062978 -0.000126969 0.002322641 11 6 -0.003909072 -0.001975759 -0.033889102 12 1 0.000176675 -0.000124532 -0.001277501 13 1 -0.000480823 -0.000671330 -0.000982618 14 6 -0.000508825 -0.005714069 0.026963074 15 1 0.000152748 -0.000669144 -0.000568433 16 1 -0.000111123 -0.000537664 0.002753606 ------------------------------------------------------------------- Cartesian Forces: Max 0.037037712 RMS 0.009518567 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007554 at pt 29 Maximum DWI gradient std dev = 0.004343313 at pt 36 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 = 0.30882 NET REACTION COORDINATE UP TO THIS POINT = 2.69991 # 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 0.035436 0.679096 -1.231194 2 1 0 0.021310 1.754548 -1.249839 3 6 0 1.190052 0.035811 -1.184653 4 1 0 2.133381 0.545459 -1.242648 5 1 0 1.239042 -1.034792 -1.174551 6 6 0 -1.228039 0.004471 -0.872299 7 1 0 -1.261126 -1.028551 -1.192281 8 1 0 -2.116483 0.522530 -1.207198 9 6 0 0.028514 -0.675903 1.235248 10 1 0 0.000062 -1.750331 1.279466 11 6 0 -1.223938 0.007161 0.843117 12 1 0 -2.119709 -0.493656 1.184955 13 1 0 -1.246444 1.044819 1.149391 14 6 0 1.194625 -0.050890 1.207647 15 1 0 1.262264 1.018291 1.181417 16 1 0 2.127600 -0.575293 1.296697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075706 0.000000 3 C 1.322544 2.079487 0.000000 4 H 2.102229 2.433679 1.073767 0.000000 5 H 2.095063 3.044497 1.071771 1.817051 0.000000 6 C 1.476582 2.183158 2.438384 3.424759 2.694052 7 H 2.144445 3.064897 2.672302 3.742021 2.500238 8 H 2.157741 2.467761 3.342242 4.250074 3.699441 9 C 2.814144 3.476032 2.776982 3.473062 2.720535 10 H 3.493820 4.322269 3.267760 4.022780 2.840645 11 C 2.517993 2.997410 3.152780 3.988956 3.350063 12 H 3.443512 3.945453 4.104863 5.006176 4.140206 13 H 2.728398 2.804856 3.521701 4.170663 3.987873 14 C 2.797238 3.267340 2.393875 2.690881 2.577771 15 H 2.727792 2.827198 2.562961 2.618875 3.125104 16 H 3.512958 4.043447 2.722047 2.775678 2.666035 6 7 8 9 10 6 C 0.000000 7 H 1.081951 0.000000 8 H 1.081607 1.771358 0.000000 9 C 2.546290 2.771359 3.464505 0.000000 10 H 3.036059 2.867245 3.978587 1.075713 0.000000 11 C 1.715424 2.284060 2.294785 1.479519 2.185715 12 H 2.296846 2.583511 2.599046 2.156526 2.466089 13 H 2.273740 3.127700 2.565787 2.143309 3.063260 14 C 3.193515 3.570180 4.138081 1.323336 2.078518 15 H 3.383370 4.023866 4.167397 2.096504 3.044344 16 H 4.037448 4.228938 5.048460 2.102394 2.430520 11 12 13 14 15 11 C 0.000000 12 H 1.081701 0.000000 13 H 1.082148 1.769396 0.000000 14 C 2.446568 3.343855 2.676339 0.000000 15 H 2.705186 3.704557 2.509053 1.071639 0.000000 16 H 3.431879 4.249563 3.745749 1.073951 1.817032 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528205 4.0046775 2.4712101 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8522433755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000023 -0.000029 0.000016 Rot= 1.000000 0.000271 -0.000004 -0.000004 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724531. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652754282 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700968. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-02 6.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-03 1.66D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-05 7.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 6.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.84D-10 6.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-12 3.07D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001847319 0.002215884 -0.007259020 2 1 -0.000080292 0.000079152 -0.002542371 3 6 0.001448274 0.005314873 -0.027111011 4 1 0.000017274 0.000505120 -0.003354615 5 1 0.000295842 0.000662380 0.000380243 6 6 -0.000896702 0.001325390 0.030470266 7 1 -0.000212571 0.000460551 0.001373694 8 1 0.000189742 -0.000040203 0.001518284 9 6 0.000657708 -0.002204154 0.005445938 10 1 -0.000229188 -0.000063218 0.002090951 11 6 -0.002386091 -0.001476224 -0.027700244 12 1 0.000099967 -0.000111566 -0.001403684 13 1 -0.000384203 -0.000531957 -0.000937611 14 6 -0.000393593 -0.004996184 0.026095203 15 1 0.000203886 -0.000659898 -0.000316102 16 1 -0.000177371 -0.000479946 0.003250080 ------------------------------------------------------------------- Cartesian Forces: Max 0.030470266 RMS 0.008311443 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006408 at pt 19 Maximum DWI gradient std dev = 0.004498329 at pt 36 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 = 0.30879 NET REACTION COORDINATE UP TO THIS POINT = 3.00870 # 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 0.036590 0.680658 -1.236460 2 1 0 0.019756 1.755683 -1.273309 3 6 0 1.191097 0.040067 -1.206384 4 1 0 2.133329 0.550451 -1.277095 5 1 0 1.242152 -1.029791 -1.172123 6 6 0 -1.228342 0.005423 -0.850144 7 1 0 -1.262792 -1.024987 -1.180084 8 1 0 -2.115135 0.522308 -1.193149 9 6 0 0.028772 -0.677511 1.239171 10 1 0 -0.002816 -1.751199 1.298797 11 6 0 -1.225348 0.006117 0.823080 12 1 0 -2.119133 -0.494835 1.171831 13 1 0 -1.249688 1.040702 1.141248 14 6 0 1.194221 -0.054884 1.228575 15 1 0 1.264481 1.013196 1.179601 16 1 0 2.125678 -0.579975 1.330031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.320662 2.078427 0.000000 4 H 2.101171 2.433061 1.073915 0.000000 5 H 2.093599 3.043577 1.071623 1.817246 0.000000 6 C 1.485003 2.190943 2.445770 3.432226 2.697903 7 H 2.144947 3.063617 2.675183 3.745004 2.504962 8 H 2.157979 2.466861 3.341243 4.249387 3.698761 9 C 2.823727 3.497581 2.801189 3.502663 2.722266 10 H 3.513262 4.349076 3.303028 4.061518 2.859339 11 C 2.507827 3.001018 3.155802 3.998468 3.338038 12 H 3.439301 3.952011 4.110918 5.017300 4.132618 13 H 2.727204 2.820067 3.531301 4.187307 3.980942 14 C 2.820909 3.304080 2.436812 2.743490 2.591542 15 H 2.730504 2.849104 2.577847 2.646580 3.115269 16 H 3.541237 4.082596 2.773319 2.841660 2.691417 6 7 8 9 10 6 C 0.000000 7 H 1.082493 0.000000 8 H 1.082231 1.766573 0.000000 9 C 2.532188 2.764358 3.457179 0.000000 10 H 3.034070 2.873983 3.980015 1.075806 0.000000 11 C 1.673227 2.253274 2.263482 1.487715 2.192955 12 H 2.265425 2.558493 2.574437 2.156710 2.464420 13 H 2.244527 3.107383 2.543057 2.143899 3.061735 14 C 3.192729 3.574864 4.141224 1.321381 2.077333 15 H 3.368923 4.013654 4.158451 2.094997 3.043374 16 H 4.042933 4.240335 5.056279 2.101139 2.429655 11 12 13 14 15 11 C 0.000000 12 H 1.082327 0.000000 13 H 1.082676 1.764863 0.000000 14 C 2.454070 3.342916 2.679669 0.000000 15 H 2.709347 3.704465 2.514612 1.071508 0.000000 16 H 3.439459 4.248611 3.749044 1.074070 1.817274 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5542249 3.9783104 2.4584170 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7152519445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000083 -0.000030 0.000007 Rot= 1.000000 0.000285 -0.000003 -0.000007 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657854568 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701029. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-02 6.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-03 1.59D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-05 6.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 6.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.24D-10 6.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-12 2.97D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000848075 0.001797733 -0.005642010 2 1 -0.000247604 -0.000000701 -0.002234032 3 6 0.001215097 0.004703388 -0.025491351 4 1 -0.000100882 0.000464308 -0.003662757 5 1 0.000354895 0.000654528 0.000100384 6 6 0.000162074 0.001010446 0.022792092 7 1 -0.000127292 0.000332121 0.001127984 8 1 0.000138942 -0.000029582 0.001343819 9 6 -0.000134356 -0.001872345 0.004199363 10 1 -0.000362979 -0.000003863 0.001841735 11 6 -0.001040676 -0.001051386 -0.020416253 12 1 0.000065425 -0.000109339 -0.001266659 13 1 -0.000278820 -0.000396530 -0.000748093 14 6 -0.000467284 -0.004427301 0.024556619 15 1 0.000258399 -0.000642244 -0.000032953 16 1 -0.000283013 -0.000429233 0.003532113 ------------------------------------------------------------------- Cartesian Forces: Max 0.025491351 RMS 0.006973726 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004940 at pt 28 Maximum DWI gradient std dev = 0.005082833 at pt 36 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 = 0.30866 NET REACTION COORDINATE UP TO THIS POINT = 3.31737 # 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 0.037107 0.682129 -1.241441 2 1 0 0.016325 1.756329 -1.297341 3 6 0 1.192050 0.044520 -1.230170 4 1 0 2.132176 0.556126 -1.319846 5 1 0 1.246405 -1.024060 -1.172443 6 6 0 -1.227807 0.006253 -0.831655 7 1 0 -1.263744 -1.022086 -1.169087 8 1 0 -2.113822 0.522129 -1.179643 9 6 0 0.028422 -0.679113 1.242936 10 1 0 -0.007433 -1.751725 1.318647 11 6 0 -1.225856 0.005270 0.806698 12 1 0 -2.118560 -0.496108 1.159052 13 1 0 -1.252248 1.037235 1.134321 14 6 0 1.193632 -0.059069 1.251490 15 1 0 1.267611 1.007447 1.180683 16 1 0 2.122491 -0.585173 1.371156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.319305 2.077770 0.000000 4 H 2.100319 2.432657 1.074067 0.000000 5 H 2.092426 3.042904 1.071518 1.817500 0.000000 6 C 1.491557 2.197157 2.452751 3.439503 2.701742 7 H 2.145180 3.061800 2.678116 3.747767 2.510152 8 H 2.157756 2.464677 3.340576 4.248448 3.698902 9 C 2.832876 3.519167 2.827354 3.538284 2.727000 10 H 3.532659 4.376118 3.340917 4.106793 2.882210 11 C 2.499617 3.006028 3.161746 4.012731 3.329954 12 H 3.434750 3.957913 4.118349 5.031987 4.127662 13 H 2.726312 2.835376 3.542723 4.208174 3.976602 14 C 2.846336 3.343391 2.483821 2.805547 2.609491 15 H 2.736176 2.875264 2.597143 2.683991 3.108807 16 H 3.574988 4.127886 2.833572 2.923037 2.725811 6 7 8 9 10 6 C 0.000000 7 H 1.082882 0.000000 8 H 1.082703 1.762766 0.000000 9 C 2.520271 2.757749 3.449794 0.000000 10 H 3.033744 2.880887 3.981048 1.075878 0.000000 11 C 1.638354 2.227245 2.236331 1.493953 2.198563 12 H 2.238018 2.535270 2.550750 2.156400 2.461484 13 H 2.220041 3.089761 2.522315 2.144239 3.059712 14 C 3.194860 3.581242 4.145775 1.319941 2.076572 15 H 3.358424 4.006019 4.152200 2.093789 3.042664 16 H 4.052981 4.255621 5.067449 2.100093 2.429028 11 12 13 14 15 11 C 0.000000 12 H 1.082800 0.000000 13 H 1.083044 1.761320 0.000000 14 C 2.460874 3.342180 2.682897 0.000000 15 H 2.713227 3.705038 2.520461 1.071421 0.000000 16 H 3.446543 4.247286 3.751953 1.074189 1.817564 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5577153 3.9408673 2.4424363 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4988422326 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000135 -0.000030 -0.000005 Rot= 1.000000 0.000291 -0.000003 -0.000010 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.662191925 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701029. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-02 5.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-05 7.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-07 5.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-10 5.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-12 2.68D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000202711 0.001471806 -0.004737083 2 1 -0.000361624 -0.000064580 -0.001914596 3 6 0.000894832 0.004236584 -0.023447772 4 1 -0.000252194 0.000418673 -0.003723275 5 1 0.000407219 0.000633471 -0.000172308 6 6 0.000932042 0.000733259 0.015142492 7 1 -0.000039631 0.000217436 0.000803106 8 1 0.000118303 -0.000016211 0.001004904 9 6 -0.000605882 -0.001610725 0.003669053 10 1 -0.000444880 0.000040524 0.001583352 11 6 -0.000020724 -0.000701382 -0.013163776 12 1 0.000058376 -0.000099896 -0.000953017 13 1 -0.000168344 -0.000271394 -0.000487610 14 6 -0.000613001 -0.003998437 0.022590788 15 1 0.000301866 -0.000610933 0.000241959 16 1 -0.000409070 -0.000378195 0.003563781 ------------------------------------------------------------------- Cartesian Forces: Max 0.023447772 RMS 0.005734622 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003057 at pt 33 Maximum DWI gradient std dev = 0.005876608 at pt 36 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 = 0.30846 NET REACTION COORDINATE UP TO THIS POINT = 3.62582 # 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 0.037111 0.683562 -1.246632 2 1 0 0.011177 1.756533 -1.321469 3 6 0 1.192794 0.049264 -1.255795 4 1 0 2.129504 0.562609 -1.369615 5 1 0 1.251926 -1.017593 -1.176236 6 6 0 -1.226491 0.006933 -0.817936 7 1 0 -1.263716 -1.019942 -1.160459 8 1 0 -2.112348 0.521964 -1.168621 9 6 0 0.027584 -0.680763 1.247106 10 1 0 -0.013578 -1.751992 1.338651 11 6 0 -1.225510 0.004635 0.795023 12 1 0 -2.117817 -0.497310 1.148616 13 1 0 -1.253784 1.034555 1.129598 14 6 0 1.192765 -0.063537 1.276174 15 1 0 1.271692 1.001064 1.185398 16 1 0 2.117734 -0.591007 1.418651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075891 0.000000 3 C 1.318340 2.077330 0.000000 4 H 2.099491 2.432094 1.074199 0.000000 5 H 2.091568 3.042421 1.071452 1.817849 0.000000 6 C 1.496094 2.201470 2.458953 3.446132 2.705657 7 H 2.145111 3.059427 2.680808 3.749954 2.515692 8 H 2.156937 2.461074 3.339912 4.246806 3.699815 9 C 2.842570 3.540941 2.855725 3.579283 2.735883 10 H 3.552208 4.403022 3.380977 4.157509 2.909553 11 C 2.494697 3.012986 3.171126 4.031514 3.326935 12 H 3.431529 3.964057 4.127963 5.050213 4.126839 13 H 2.726917 2.851159 3.556212 4.232663 3.975772 14 C 2.873716 3.384754 2.534481 2.875715 2.632117 15 H 2.745863 2.905858 2.621368 2.730600 3.106876 16 H 3.613482 4.178132 2.901400 3.017515 2.768581 6 7 8 9 10 6 C 0.000000 7 H 1.083135 0.000000 8 H 1.083042 1.760034 0.000000 9 C 2.511977 2.752975 3.444068 0.000000 10 H 3.035760 2.888649 3.982728 1.075921 0.000000 11 C 1.612961 2.207970 2.215854 1.498130 2.202282 12 H 2.217217 2.516836 2.531508 2.155482 2.457267 13 H 2.202189 3.076592 2.506330 2.144302 3.057231 14 C 3.200479 3.589734 4.152543 1.318886 2.076066 15 H 3.352992 4.001974 4.150020 2.092881 3.042157 16 H 4.067394 4.274342 5.081956 2.099097 2.428328 11 12 13 14 15 11 C 0.000000 12 H 1.083139 0.000000 13 H 1.083270 1.758842 0.000000 14 C 2.466618 3.341315 2.685684 0.000000 15 H 2.716850 3.706109 2.526314 1.071375 0.000000 16 H 3.452677 4.245184 3.754083 1.074286 1.817934 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5635301 3.8907770 2.4226877 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1691410489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000171 -0.000025 -0.000020 Rot= 1.000000 0.000281 -0.000003 -0.000013 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724493. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665864899 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700927. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-02 5.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-03 1.48D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 7.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 4.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.19D-10 5.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 2.54D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133110 0.001256772 -0.004406521 2 1 -0.000412705 -0.000098193 -0.001603298 3 6 0.000592892 0.003895156 -0.021206375 4 1 -0.000399179 0.000367869 -0.003542430 5 1 0.000435581 0.000593003 -0.000404880 6 6 0.001359909 0.000486820 0.008946842 7 1 0.000039375 0.000126693 0.000498781 8 1 0.000111445 -0.000016501 0.000638282 9 6 -0.000803649 -0.001436659 0.003678345 10 1 -0.000468330 0.000059040 0.001332192 11 6 0.000610846 -0.000419537 -0.007343562 12 1 0.000061063 -0.000070390 -0.000601707 13 1 -0.000063601 -0.000167727 -0.000248927 14 6 -0.000732689 -0.003686710 0.020429158 15 1 0.000321142 -0.000561614 0.000473438 16 1 -0.000518990 -0.000328024 0.003360663 ------------------------------------------------------------------- Cartesian Forces: Max 0.021206375 RMS 0.004792223 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001134 at pt 32 Maximum DWI gradient std dev = 0.006532169 at pt 36 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 = 0.30839 NET REACTION COORDINATE UP TO THIS POINT = 3.93422 # 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 0.036765 0.685016 -1.252433 2 1 0 0.004827 1.756467 -1.344808 3 6 0 1.193272 0.054296 -1.282520 4 1 0 2.125216 0.569790 -1.423266 5 1 0 1.258490 -1.010573 -1.183751 6 6 0 -1.224579 0.007408 -0.808876 7 1 0 -1.262574 -1.018565 -1.154511 8 1 0 -2.110684 0.521575 -1.160967 9 6 0 0.026428 -0.682509 1.252131 10 1 0 -0.020704 -1.752177 1.358104 11 6 0 -1.224483 0.004244 0.787869 12 1 0 -2.116893 -0.498047 1.141462 13 1 0 -1.254045 1.032720 1.127170 14 6 0 1.191623 -0.068290 1.301915 15 1 0 1.276478 0.994245 1.193952 16 1 0 2.111495 -0.597406 1.469401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075900 0.000000 3 C 1.317657 2.076936 0.000000 4 H 2.098592 2.431133 1.074274 0.000000 5 H 2.091017 3.042059 1.071427 1.818277 0.000000 6 C 1.498961 2.204057 2.464253 3.451794 2.709696 7 H 2.144775 3.056685 2.683021 3.751297 2.521246 8 H 2.155601 2.456449 3.339049 4.244287 3.701260 9 C 2.853607 3.562746 2.885977 3.623660 2.749385 10 H 3.571851 4.429105 3.421985 4.211001 2.940636 11 C 2.493398 3.021556 3.183482 4.053326 3.329008 12 H 3.430542 3.970651 4.139802 5.070858 4.130679 13 H 2.729396 2.866923 3.571173 4.258925 3.978471 14 C 2.902734 3.426859 2.587341 2.950484 2.659117 15 H 2.759948 2.939963 2.650158 2.783945 3.110159 16 H 3.654790 4.230667 2.973368 3.119304 2.817364 6 7 8 9 10 6 C 0.000000 7 H 1.083296 0.000000 8 H 1.083289 1.758227 0.000000 9 C 2.507739 2.750707 3.440945 0.000000 10 H 3.039944 2.897182 3.985434 1.075937 0.000000 11 C 1.596748 2.195548 2.202486 1.500649 2.204374 12 H 2.203526 2.504454 2.518103 2.154089 2.452302 13 H 2.190983 3.068210 2.496131 2.144117 3.054523 14 C 3.209237 3.600019 4.161605 1.318114 2.075662 15 H 3.352679 4.001684 4.152340 2.092251 3.041786 16 H 4.084818 4.294955 5.098799 2.098083 2.427376 11 12 13 14 15 11 C 0.000000 12 H 1.083383 0.000000 13 H 1.083403 1.757259 0.000000 14 C 2.471250 3.340168 2.687760 0.000000 15 H 2.720260 3.707379 2.531697 1.071371 0.000000 16 H 3.457632 4.242250 3.755169 1.074328 1.818373 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5714221 3.8300635 2.3996876 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7271416037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000187 -0.000018 -0.000035 Rot= 1.000000 0.000253 -0.000004 -0.000015 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724451. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.669030483 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700874. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-02 5.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-03 1.44D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-05 7.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 4.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.78D-10 4.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-12 2.49D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273847 0.001127361 -0.004376683 2 1 -0.000413749 -0.000098149 -0.001324085 3 6 0.000353825 0.003633402 -0.018979387 4 1 -0.000495609 0.000323264 -0.003197281 5 1 0.000432379 0.000536210 -0.000572497 6 6 0.001522751 0.000257428 0.004951219 7 1 0.000099392 0.000063020 0.000288959 8 1 0.000104436 -0.000036488 0.000361743 9 6 -0.000839343 -0.001327118 0.003917215 10 1 -0.000448663 0.000051422 0.001107885 11 6 0.000931438 -0.000183235 -0.003673442 12 1 0.000059838 -0.000021362 -0.000333577 13 1 0.000022579 -0.000091475 -0.000097484 14 6 -0.000793716 -0.003446179 0.018284316 15 1 0.000312896 -0.000499288 0.000635933 16 1 -0.000574608 -0.000288813 0.003007165 ------------------------------------------------------------------- Cartesian Forces: Max 0.018979387 RMS 0.004146523 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000088 at pt 16 Maximum DWI gradient std dev = 0.007086767 at pt 36 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 = 0.30862 NET REACTION COORDINATE UP TO THIS POINT = 4.24284 # 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 0.036197 0.686543 -1.259029 2 1 0 -0.002195 1.756348 -1.366751 3 6 0 1.193486 0.059591 -1.309667 4 1 0 2.119574 0.577486 -1.477696 5 1 0 1.265676 -1.003222 -1.194671 6 6 0 -1.222258 0.007611 -0.803162 7 1 0 -1.260376 -1.017894 -1.150521 8 1 0 -2.108937 0.520615 -1.156104 9 6 0 0.025081 -0.684380 1.258188 10 1 0 -0.028295 -1.752464 1.376529 11 6 0 -1.222961 0.004140 0.783881 12 1 0 -2.115910 -0.497897 1.137055 13 1 0 -1.252999 1.031686 1.126222 14 6 0 1.190261 -0.073304 1.328068 15 1 0 1.281604 0.987203 1.205957 16 1 0 2.104170 -0.604247 1.520470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075900 0.000000 3 C 1.317175 2.076510 0.000000 4 H 2.097657 2.429800 1.074284 0.000000 5 H 2.090709 3.041765 1.071451 1.818758 0.000000 6 C 1.500824 2.205508 2.468820 3.456529 2.713831 7 H 2.144290 3.053882 2.684723 3.751845 2.526480 8 H 2.154002 2.451482 3.337981 4.241103 3.702914 9 C 2.866346 3.584440 2.917626 3.669369 2.767174 10 H 3.591529 4.453990 3.462938 4.264810 2.974356 11 C 2.494922 3.030795 3.197692 4.076272 3.335080 12 H 3.431571 3.977242 4.153233 5.092415 4.138529 13 H 2.733235 2.881763 3.586615 4.284966 3.983857 14 C 2.932968 3.468664 2.641082 3.026460 2.689729 15 H 2.778055 2.976332 2.682646 2.841136 3.118502 16 H 3.697062 4.283133 3.046260 3.222690 2.869538 6 7 8 9 10 6 C 0.000000 7 H 1.083408 0.000000 8 H 1.083485 1.757014 0.000000 9 C 2.506766 2.750547 3.440182 0.000000 10 H 3.045401 2.905787 3.988758 1.075944 0.000000 11 C 1.587047 2.188118 2.194365 1.502211 2.205474 12 H 2.195130 2.497066 2.509182 2.152509 2.447330 13 H 2.184536 3.063395 2.490549 2.143779 3.051891 14 C 3.220083 3.611270 4.172356 1.317551 2.075284 15 H 3.356409 4.004380 4.158461 2.091833 3.041497 16 H 4.103506 4.315723 5.116604 2.097099 2.426217 11 12 13 14 15 11 C 0.000000 12 H 1.083573 0.000000 13 H 1.083490 1.756234 0.000000 14 C 2.475031 3.338792 2.689101 0.000000 15 H 2.723491 3.708554 2.536246 1.071415 0.000000 16 H 3.461575 4.238797 3.755301 1.074313 1.818858 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5809821 3.7627696 2.3746048 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2050401165 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000189 -0.000009 -0.000047 Rot= 1.000000 0.000219 -0.000005 -0.000015 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724382. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671810096 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700789. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-05 7.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 4.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.43D-10 4.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-12 2.49D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334738 0.001038568 -0.004378657 2 1 -0.000390838 -0.000078909 -0.001088158 3 6 0.000164277 0.003402421 -0.016889679 4 1 -0.000528731 0.000291906 -0.002790861 5 1 0.000404345 0.000475535 -0.000672590 6 6 0.001559756 0.000035711 0.002785413 7 1 0.000139976 0.000018647 0.000178645 8 1 0.000092805 -0.000070121 0.000201383 9 6 -0.000818796 -0.001240994 0.004106549 10 1 -0.000411835 0.000031452 0.000918722 11 6 0.001089879 0.000030651 -0.001770928 12 1 0.000052270 0.000035825 -0.000177788 13 1 0.000086185 -0.000037345 -0.000033918 14 6 -0.000817608 -0.003232067 0.016276703 15 1 0.000285850 -0.000436789 0.000727743 16 1 -0.000572798 -0.000264491 0.002607421 ------------------------------------------------------------------- Cartesian Forces: Max 0.016889679 RMS 0.003669609 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000431 at pt 70 Maximum DWI gradient std dev = 0.007451694 at pt 71 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 = 0.30887 NET REACTION COORDINATE UP TO THIS POINT = 4.55171 # 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 0.035455 0.688164 -1.266400 2 1 0 -0.009626 1.756326 -1.387137 3 6 0 1.193448 0.065144 -1.336908 4 1 0 2.112923 0.585597 -1.531124 5 1 0 1.273117 -0.995666 -1.208485 6 6 0 -1.219604 0.007468 -0.799398 7 1 0 -1.257205 -1.017901 -1.147491 8 1 0 -2.107225 0.518777 -1.152951 9 6 0 0.023590 -0.686375 1.265211 10 1 0 -0.036132 -1.752950 1.393800 11 6 0 -1.221025 0.004380 0.781668 12 1 0 -2.114980 -0.496568 1.134343 13 1 0 -1.250717 1.031415 1.125785 14 6 0 1.188716 -0.078579 1.354327 15 1 0 1.286787 0.980043 1.220826 16 1 0 2.096143 -0.611478 1.570300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075909 0.000000 3 C 1.316842 2.076055 0.000000 4 H 2.096776 2.428282 1.074255 0.000000 5 H 2.090561 3.041514 1.071522 1.819275 0.000000 6 C 1.502202 2.206351 2.472865 3.460548 2.717956 7 H 2.143774 3.051265 2.685995 3.751819 2.531155 8 H 2.152357 2.446689 3.336775 4.237585 3.704502 9 C 2.880720 3.605945 2.950317 3.715200 2.788575 10 H 3.611208 4.477647 3.503441 4.317686 3.009900 11 C 2.498177 3.039822 3.212746 4.099028 3.343882 12 H 3.433880 3.983203 4.167529 5.113801 4.149355 13 H 2.737629 2.894923 3.601733 4.309523 3.990941 14 C 2.964138 3.509776 2.695075 3.101792 2.723267 15 H 2.799522 3.014096 2.718043 2.900227 3.131320 16 H 3.739300 4.334419 3.118418 3.324469 2.923460 6 7 8 9 10 6 C 0.000000 7 H 1.083496 0.000000 8 H 1.083655 1.756116 0.000000 9 C 2.507899 2.751632 3.440969 0.000000 10 H 3.051195 2.913670 3.992006 1.075957 0.000000 11 C 1.581070 2.183580 2.189225 1.503337 2.206101 12 H 2.189773 2.492857 2.502539 2.150962 2.442831 13 H 2.180772 3.060641 2.487779 2.143385 3.049547 14 C 3.232018 3.622699 4.184078 1.317147 2.074928 15 H 3.362916 4.009065 4.167362 2.091551 3.041263 16 H 4.122225 4.335494 5.134381 2.096226 2.425016 11 12 13 14 15 11 C 0.000000 12 H 1.083736 0.000000 13 H 1.083559 1.755493 0.000000 14 C 2.478240 3.337292 2.689823 0.000000 15 H 2.726519 3.709431 2.539803 1.071504 0.000000 16 H 3.464798 4.235188 3.754752 1.074267 1.819375 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5920275 3.6923348 2.3484949 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6392309387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000188 -0.000001 -0.000054 Rot= 1.000000 0.000186 -0.000006 -0.000014 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724340. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674270408 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700736. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-02 4.72D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-05 7.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 4.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-10 4.50D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-12 2.51D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000374173 0.000957541 -0.004279567 2 1 -0.000362529 -0.000056181 -0.000891804 3 6 0.000002951 0.003178834 -0.014972397 4 1 -0.000519160 0.000270751 -0.002393076 5 1 0.000363370 0.000419406 -0.000719742 6 6 0.001560847 -0.000179601 0.001696210 7 1 0.000167960 -0.000015444 0.000132979 8 1 0.000079451 -0.000108730 0.000120418 9 6 -0.000790627 -0.001149543 0.004126369 10 1 -0.000374675 0.000012234 0.000760629 11 6 0.001186357 0.000233356 -0.000888611 12 1 0.000043149 0.000090869 -0.000099812 13 1 0.000131953 0.000003275 -0.000023532 14 6 -0.000828072 -0.003025107 0.014439535 15 1 0.000251456 -0.000381761 0.000764902 16 1 -0.000538258 -0.000249898 0.002227498 ------------------------------------------------------------------- Cartesian Forces: Max 0.014972397 RMS 0.003270214 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000502 at pt 69 Maximum DWI gradient std dev = 0.007499600 at pt 71 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 = 0.30898 NET REACTION COORDINATE UP TO THIS POINT = 4.86069 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034539 0.689869 -1.274407 2 1 0 -0.017409 1.756461 -1.405963 3 6 0 1.193153 0.070960 -1.364118 4 1 0 2.105522 0.594106 -1.582810 5 1 0 1.280572 -0.987969 -1.224755 6 6 0 -1.216612 0.006899 -0.796686 7 1 0 -1.253064 -1.018625 -1.144682 8 1 0 -2.105603 0.515814 -1.150733 9 6 0 0.021953 -0.688463 1.273004 10 1 0 -0.044202 -1.753645 1.409904 11 6 0 -1.218680 0.005035 0.780352 12 1 0 -2.114135 -0.493878 1.132559 13 1 0 -1.247237 1.031924 1.125194 14 6 0 1.186994 -0.084121 1.380585 15 1 0 1.291884 0.972796 1.238063 16 1 0 2.087642 -0.619120 1.618361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075930 0.000000 3 C 1.316618 2.075603 0.000000 4 H 2.096009 2.426763 1.074209 0.000000 5 H 2.090503 3.041297 1.071632 1.819810 0.000000 6 C 1.503344 2.206869 2.476499 3.464011 2.721935 7 H 2.143291 3.048969 2.686880 3.751394 2.535086 8 H 2.150766 2.442314 3.335449 4.233957 3.705809 9 C 2.896421 3.627129 2.983763 3.760574 2.812939 10 H 3.630769 4.500075 3.543364 4.369163 3.046755 11 C 2.502316 3.048035 3.228008 4.120905 3.354515 12 H 3.436793 3.988030 4.182176 5.134438 4.162342 13 H 2.741903 2.905888 3.616024 4.331970 3.999005 14 C 2.996030 3.550095 2.749087 3.175751 2.759256 15 H 2.823734 3.052745 2.755794 2.960193 3.148047 16 H 3.781110 4.384195 3.189279 3.423410 2.978376 6 7 8 9 10 6 C 0.000000 7 H 1.083572 0.000000 8 H 1.083812 1.755381 0.000000 9 C 2.510216 2.753158 3.442568 0.000000 10 H 3.056649 2.920191 3.994582 1.075979 0.000000 11 C 1.577040 2.180554 2.185547 1.504265 2.206511 12 H 2.185936 2.490509 2.496593 2.149525 2.438966 13 H 2.178356 3.058941 2.486565 2.142993 3.047581 14 C 3.244398 3.633752 4.196271 1.316862 2.074612 15 H 3.371307 4.014971 4.178288 2.091345 3.041074 16 H 4.140344 4.353657 5.151627 2.095508 2.423914 11 12 13 14 15 11 C 0.000000 12 H 1.083884 0.000000 13 H 1.083620 1.754890 0.000000 14 C 2.481027 3.335697 2.690030 0.000000 15 H 2.729284 3.709882 2.542315 1.071628 0.000000 16 H 3.467505 4.231622 3.753742 1.074211 1.819905 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6046014 3.6209428 2.3220853 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0568285719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000186 0.000005 -0.000056 Rot= 1.000000 0.000157 -0.000007 -0.000013 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724297. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676450193 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700677. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-02 4.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 8.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 4.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-10 4.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-12 2.45D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000407055 0.000870323 -0.004060451 2 1 -0.000335250 -0.000036784 -0.000726177 3 6 -0.000137948 0.002957671 -0.013227610 4 1 -0.000489114 0.000255367 -0.002033553 5 1 0.000318294 0.000369480 -0.000731586 6 6 0.001551246 -0.000385221 0.001131065 7 1 0.000189641 -0.000043904 0.000119339 8 1 0.000067607 -0.000147071 0.000078033 9 6 -0.000763394 -0.001042811 0.003977912 10 1 -0.000341930 -0.000001473 0.000625837 11 6 0.001253305 0.000426311 -0.000487097 12 1 0.000036266 0.000139308 -0.000060077 13 1 0.000166071 0.000035725 -0.000035928 14 6 -0.000832216 -0.002821977 0.012771899 15 1 0.000217100 -0.000335038 0.000766419 16 1 -0.000492624 -0.000239905 0.001891974 ------------------------------------------------------------------- Cartesian Forces: Max 0.013227610 RMS 0.002913225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000491 at pt 69 Maximum DWI gradient std dev = 0.007369344 at pt 71 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 = 0.30902 NET REACTION COORDINATE UP TO THIS POINT = 5.16971 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033431 0.691631 -1.282871 2 1 0 -0.025557 1.756770 -1.423199 3 6 0 1.192584 0.077042 -1.391242 4 1 0 2.097525 0.603050 -1.632511 5 1 0 1.287893 -0.980167 -1.243192 6 6 0 -1.213262 0.005823 -0.794564 7 1 0 -1.247871 -1.020147 -1.141651 8 1 0 -2.104078 0.511513 -1.149101 9 6 0 0.020158 -0.690599 1.281343 10 1 0 -0.052552 -1.754521 1.424796 11 6 0 -1.215909 0.006185 0.779486 12 1 0 -2.113355 -0.489690 1.131350 13 1 0 -1.242530 1.033271 1.124078 14 6 0 1.185092 -0.089939 1.406799 15 1 0 1.296839 0.965466 1.257336 16 1 0 2.078773 -0.627234 1.664581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075961 0.000000 3 C 1.316473 2.075181 0.000000 4 H 2.095371 2.425358 1.074157 0.000000 5 H 2.090492 3.041115 1.071771 1.820343 0.000000 6 C 1.504334 2.207180 2.479757 3.467009 2.725660 7 H 2.142863 3.047062 2.687366 3.750652 2.538112 8 H 2.149251 2.438451 3.333973 4.230311 3.706674 9 C 2.913061 3.647773 3.017709 3.805198 2.839767 10 H 3.650001 4.521168 3.582604 4.419061 3.084571 11 C 2.506791 3.055046 3.243134 4.141597 3.366473 12 H 3.439865 3.991391 4.196890 5.154078 4.177021 13 H 2.745578 2.914291 3.629186 4.351993 4.007610 14 C 3.028448 3.589553 2.803029 3.248103 2.797414 15 H 2.850234 3.091951 2.795556 3.020540 3.168313 16 H 3.822343 4.432388 3.258741 3.519200 3.034007 6 7 8 9 10 6 C 0.000000 7 H 1.083642 0.000000 8 H 1.083962 1.754744 0.000000 9 C 2.513109 2.754523 3.444490 0.000000 10 H 3.061309 2.924849 3.996075 1.076009 0.000000 11 C 1.574052 2.178335 2.182578 1.505068 2.206787 12 H 2.182852 2.489373 2.490573 2.148194 2.435737 13 H 2.176624 3.057790 2.486331 2.142624 3.046024 14 C 3.256880 3.644062 4.208683 1.316663 2.074347 15 H 3.381097 4.021610 4.190853 2.091182 3.040926 16 H 4.157602 4.369884 5.168153 2.094943 2.422978 11 12 13 14 15 11 C 0.000000 12 H 1.084024 0.000000 13 H 1.083678 1.754366 0.000000 14 C 2.483459 3.333980 2.689773 0.000000 15 H 2.731752 3.709822 2.543767 1.071778 0.000000 16 H 3.469805 4.228143 3.752396 1.074153 1.820430 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6187972 3.5498688 2.2958344 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4749306405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000181 0.000009 -0.000054 Rot= 1.000000 0.000134 -0.000007 -0.000012 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724183. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678378803 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700525. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-02 4.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-03 1.29D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-05 8.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 4.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-10 4.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-12 2.36D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000432266 0.000774319 -0.003750018 2 1 -0.000309369 -0.000021800 -0.000583552 3 6 -0.000257737 0.002739894 -0.011648128 4 1 -0.000450997 0.000243329 -0.001718844 5 1 0.000273881 0.000325025 -0.000721942 6 6 0.001527607 -0.000576205 0.000803330 7 1 0.000207799 -0.000068074 0.000119164 8 1 0.000058316 -0.000182755 0.000050722 9 6 -0.000733002 -0.000921781 0.003707884 10 1 -0.000312784 -0.000009780 0.000508027 11 6 0.001292175 0.000606055 -0.000292138 12 1 0.000032387 0.000180395 -0.000035553 13 1 0.000192333 0.000062185 -0.000055119 14 6 -0.000828244 -0.002623544 0.011265869 15 1 0.000185968 -0.000295181 0.000747145 16 1 -0.000446066 -0.000232079 0.001603152 ------------------------------------------------------------------- Cartesian Forces: Max 0.011648128 RMS 0.002588249 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000462 at pt 69 Maximum DWI gradient std dev = 0.007197980 at pt 71 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 = 0.30903 NET REACTION COORDINATE UP TO THIS POINT = 5.47873 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032120 0.693413 -1.291611 2 1 0 -0.034075 1.757250 -1.438739 3 6 0 1.191729 0.083390 -1.418246 4 1 0 2.089035 0.612488 -1.680151 5 1 0 1.294990 -0.972293 -1.263635 6 6 0 -1.209548 0.004156 -0.792817 7 1 0 -1.241511 -1.022564 -1.138139 8 1 0 -2.102645 0.505675 -1.147978 9 6 0 0.018202 -0.692730 1.290018 10 1 0 -0.061215 -1.755537 1.438353 11 6 0 -1.212710 0.007911 0.778862 12 1 0 -2.112607 -0.483873 1.130621 13 1 0 -1.236532 1.035534 1.122231 14 6 0 1.183007 -0.096042 1.432951 15 1 0 1.301650 0.958057 1.278459 16 1 0 2.069585 -0.635903 1.709014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 C 1.316381 2.074807 0.000000 4 H 2.094854 2.424120 1.074103 0.000000 5 H 2.090503 3.040967 1.071930 1.820858 0.000000 6 C 1.505195 2.207327 2.482654 3.469594 2.729072 7 H 2.142491 3.045591 2.687424 3.749628 2.540100 8 H 2.147812 2.435151 3.332307 4.226677 3.706978 9 C 2.930255 3.667594 3.051921 3.848876 2.868708 10 H 3.668620 4.540712 3.621005 4.467235 3.123060 11 C 2.511249 3.060575 3.257960 4.160983 3.379520 12 H 3.442828 3.993061 4.211549 5.172644 4.193177 13 H 2.748301 2.919820 3.641024 4.369407 4.016508 14 C 3.061212 3.628027 2.856851 3.318780 2.837593 15 H 2.878715 3.131459 2.837136 3.081033 3.191949 16 H 3.862913 4.478941 3.326825 3.611827 3.090274 6 7 8 9 10 6 C 0.000000 7 H 1.083708 0.000000 8 H 1.084105 1.754185 0.000000 9 C 2.516191 2.755288 3.446446 0.000000 10 H 3.064850 2.927228 3.996202 1.076044 0.000000 11 C 1.571686 2.176603 2.180015 1.505763 2.206948 12 H 2.180207 2.489231 2.484214 2.146945 2.433113 13 H 2.175288 3.056970 2.486916 2.142290 3.044895 14 C 3.269312 3.653387 4.221228 1.316525 2.074137 15 H 3.392082 4.028705 4.204933 2.091045 3.040815 16 H 4.173912 4.383964 5.183928 2.094507 2.422219 11 12 13 14 15 11 C 0.000000 12 H 1.084159 0.000000 13 H 1.083734 1.753903 0.000000 14 C 2.485579 3.332100 2.689086 0.000000 15 H 2.733931 3.709200 2.544165 1.071945 0.000000 16 H 3.471763 4.224734 3.750790 1.074095 1.820936 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6346473 3.4798797 2.2700290 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9036404459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000171 0.000011 -0.000050 Rot= 1.000000 0.000113 -0.000006 -0.000011 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680082067 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-02 4.23D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-05 8.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 4.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-10 4.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-12 2.28D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000446732 0.000671011 -0.003384748 2 1 -0.000283990 -0.000010658 -0.000458992 3 6 -0.000354882 0.002527405 -0.010225822 4 1 -0.000410235 0.000233564 -0.001446730 5 1 0.000232284 0.000285290 -0.000699851 6 6 0.001484106 -0.000747254 0.000588370 7 1 0.000222678 -0.000087751 0.000123908 8 1 0.000051512 -0.000214420 0.000029131 9 6 -0.000695628 -0.000790955 0.003365637 10 1 -0.000285566 -0.000013953 0.000403483 11 6 0.001300450 0.000767378 -0.000187786 12 1 0.000030986 0.000214386 -0.000016900 13 1 0.000212255 0.000083128 -0.000074677 14 6 -0.000814275 -0.002430834 0.009912338 15 1 0.000158808 -0.000260817 0.000716733 16 1 -0.000401772 -0.000225519 0.001355906 ------------------------------------------------------------------- Cartesian Forces: Max 0.010225822 RMS 0.002292356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 69 Maximum DWI gradient std dev = 0.007043841 at pt 71 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 = 0.30903 NET REACTION COORDINATE UP TO THIS POINT = 5.78776 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030600 0.695173 -1.300459 2 1 0 -0.042942 1.757891 -1.452417 3 6 0 1.190581 0.090000 -1.445099 4 1 0 2.080130 0.622493 -1.725695 5 1 0 1.301797 -0.964384 -1.286012 6 6 0 -1.205481 0.001822 -0.791343 7 1 0 -1.233876 -1.025966 -1.133985 8 1 0 -2.101297 0.498128 -1.147401 9 6 0 0.016089 -0.694798 1.298841 10 1 0 -0.070188 -1.756655 1.450401 11 6 0 -1.209094 0.010287 0.778377 12 1 0 -2.111863 -0.476305 1.130395 13 1 0 -1.229179 1.038788 1.119521 14 6 0 1.180747 -0.102430 1.459023 15 1 0 1.306330 0.950574 1.301348 16 1 0 2.060109 -0.645216 1.751710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076044 0.000000 3 C 1.316324 2.074486 0.000000 4 H 2.094441 2.423065 1.074048 0.000000 5 H 2.090521 3.040855 1.072103 1.821346 0.000000 6 C 1.505932 2.207328 2.485213 3.471813 2.732160 7 H 2.142179 3.044599 2.687036 3.748356 2.540972 8 H 2.146448 2.432460 3.330413 4.223058 3.706643 9 C 2.947641 3.686270 3.086186 3.891443 2.899515 10 H 3.686305 4.558412 3.658359 4.513512 3.161960 11 C 2.515446 3.064387 3.272405 4.179015 3.393562 12 H 3.445513 3.992867 4.226110 5.190126 4.210739 13 H 2.749803 2.922179 3.651399 4.384071 4.025560 14 C 3.094147 3.665336 2.910507 3.387747 2.879728 15 H 2.908971 3.171043 2.880443 3.141558 3.218931 16 H 3.902728 4.523735 3.393554 3.701328 3.147167 6 7 8 9 10 6 C 0.000000 7 H 1.083770 0.000000 8 H 1.084243 1.753700 0.000000 9 C 2.519202 2.755127 3.448259 0.000000 10 H 3.067009 2.926965 3.994749 1.076083 0.000000 11 C 1.569746 2.175215 2.177759 1.506354 2.206990 12 H 2.177891 2.490062 2.477496 2.145761 2.431077 13 H 2.174227 3.056390 2.488341 2.142001 3.044214 14 C 3.281630 3.661558 4.233902 1.316429 2.073975 15 H 3.404215 4.036112 4.220545 2.090927 3.040741 16 H 4.189255 4.395742 5.198979 2.094175 2.421622 11 12 13 14 15 11 C 0.000000 12 H 1.084288 0.000000 13 H 1.083788 1.753499 0.000000 14 C 2.487433 3.330024 2.688008 0.000000 15 H 2.735872 3.707998 2.543550 1.072124 0.000000 16 H 3.473435 4.221364 3.748993 1.074039 1.821415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6521074 3.4114847 2.2448599 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3490800451 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000156 0.000010 -0.000044 Rot= 1.000000 0.000093 -0.000006 -0.000010 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681583829 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-02 4.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-05 8.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-07 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-12 2.17D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000449010 0.000563206 -0.002995296 2 1 -0.000258545 -0.000002901 -0.000350018 3 6 -0.000429852 0.002321641 -0.008952082 4 1 -0.000369300 0.000225355 -0.001213078 5 1 0.000194354 0.000250022 -0.000670603 6 6 0.001420053 -0.000893020 0.000435508 7 1 0.000233595 -0.000102174 0.000129824 8 1 0.000047079 -0.000240936 0.000010857 9 6 -0.000650236 -0.000655611 0.002989820 10 1 -0.000259215 -0.000014981 0.000310634 11 6 0.001279650 0.000904720 -0.000128336 12 1 0.000031562 0.000241418 -0.000001523 13 1 0.000226258 0.000098261 -0.000092284 14 6 -0.000791208 -0.002244184 0.008701442 15 1 0.000135282 -0.000231149 0.000680714 16 1 -0.000360466 -0.000219666 0.001144421 ------------------------------------------------------------------- Cartesian Forces: Max 0.008952082 RMS 0.002024364 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000397 at pt 68 Maximum DWI gradient std dev = 0.006930959 at pt 71 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 = 0.30902 NET REACTION COORDINATE UP TO THIS POINT = 6.09678 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028876 0.696861 -1.309259 2 1 0 -0.052109 1.758679 -1.464043 3 6 0 1.189139 0.096864 -1.471768 4 1 0 2.070876 0.633133 -1.769119 5 1 0 1.308268 -0.956477 -1.310289 6 6 0 -1.201087 -0.001241 -0.790085 7 1 0 -1.224895 -1.030417 -1.129081 8 1 0 -2.100025 0.488742 -1.147432 9 6 0 0.013833 -0.696742 1.307645 10 1 0 -0.079439 -1.757830 1.460744 11 6 0 -1.205085 0.013374 0.777968 12 1 0 -2.111098 -0.466895 1.130721 13 1 0 -1.220428 1.043088 1.115854 14 6 0 1.178320 -0.109100 1.484994 15 1 0 1.310895 0.943032 1.325966 16 1 0 2.050373 -0.655252 1.792698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076092 0.000000 3 C 1.316289 2.074219 0.000000 4 H 2.094111 2.422187 1.073993 0.000000 5 H 2.090543 3.040778 1.072285 1.821800 0.000000 6 C 1.506551 2.207190 2.487468 3.473713 2.734949 7 H 2.141936 3.044122 2.686216 3.746886 2.540712 8 H 2.145162 2.430421 3.328268 4.219451 3.705623 9 C 2.964884 3.703470 3.120303 3.932743 2.931996 10 H 3.702722 4.573944 3.694429 4.557694 3.201018 11 C 2.519192 3.066277 3.286426 4.195673 3.408573 12 H 3.447798 3.990666 4.240559 5.206538 4.229690 13 H 2.749873 2.921114 3.660211 4.395886 4.034690 14 C 3.127082 3.701266 2.963947 3.454969 2.923788 15 H 2.940847 3.210485 2.925430 3.202055 3.249304 16 H 3.941675 4.566603 3.458923 3.787730 3.204682 6 7 8 9 10 6 C 0.000000 7 H 1.083830 0.000000 8 H 1.084376 1.753292 0.000000 9 C 2.521947 2.753800 3.449807 0.000000 10 H 3.067560 2.923763 3.991546 1.076126 0.000000 11 C 1.568125 2.174103 2.175789 1.506845 2.206904 12 H 2.175879 2.491910 2.470495 2.144636 2.429623 13 H 2.173384 3.056006 2.490673 2.141773 3.044002 14 C 3.293811 3.668467 4.246720 1.316361 2.073851 15 H 3.417510 4.043759 4.237742 2.090828 3.040699 16 H 4.203628 4.405102 5.213339 2.093919 2.421151 11 12 13 14 15 11 C 0.000000 12 H 1.084414 0.000000 13 H 1.083842 1.753158 0.000000 14 C 2.489077 3.327732 2.686595 0.000000 15 H 2.737649 3.706218 2.541998 1.072309 0.000000 16 H 3.474874 4.218002 3.747081 1.073984 1.821861 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6710832 3.3450566 2.2204659 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8153295517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000135 0.000009 -0.000038 Rot= 1.000000 0.000074 -0.000005 -0.000009 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682906330 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-02 3.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-05 8.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.84D-08 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-10 3.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-12 2.14D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000438922 0.000454614 -0.002605102 2 1 -0.000232935 0.000001594 -0.000255733 3 6 -0.000484714 0.002123214 -0.007817849 4 1 -0.000329807 0.000217799 -0.001013917 5 1 0.000160301 0.000219414 -0.000637041 6 6 0.001338842 -0.001008262 0.000323140 7 1 0.000239866 -0.000110546 0.000135099 8 1 0.000045010 -0.000261287 -0.000004066 9 6 -0.000597500 -0.000521493 0.002608256 10 1 -0.000233284 -0.000013397 0.000229213 11 6 0.001234534 0.001012716 -0.000094474 12 1 0.000033861 0.000261371 0.000010754 13 1 0.000234450 0.000107102 -0.000106965 14 6 -0.000761923 -0.002063244 0.007622835 15 1 0.000114666 -0.000205849 0.000641909 16 1 -0.000322444 -0.000213747 0.000963940 ------------------------------------------------------------------- Cartesian Forces: Max 0.007817849 RMS 0.001783254 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000364 at pt 68 Maximum DWI gradient std dev = 0.006904213 at pt 36 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 = 0.30902 NET REACTION COORDINATE UP TO THIS POINT = 6.40580 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026960 0.698427 -1.317871 2 1 0 -0.061503 1.759584 -1.473458 3 6 0 1.187407 0.103962 -1.498220 4 1 0 2.061331 0.644455 -1.810424 5 1 0 1.314362 -0.948606 -1.336427 6 6 0 -1.196396 -0.005066 -0.789000 7 1 0 -1.214549 -1.035932 -1.123365 8 1 0 -2.098813 0.477458 -1.148114 9 6 0 0.011453 -0.698505 1.316286 10 1 0 -0.088907 -1.759021 1.469210 11 6 0 -1.200715 0.017204 0.777590 12 1 0 -2.110287 -0.455607 1.131629 13 1 0 -1.210277 1.048444 1.111174 14 6 0 1.175734 -0.116035 1.510836 15 1 0 1.315348 0.935448 1.352282 16 1 0 2.040401 -0.666065 1.832000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076145 0.000000 3 C 1.316264 2.074000 0.000000 4 H 2.093845 2.421463 1.073940 0.000000 5 H 2.090565 3.040736 1.072471 1.822218 0.000000 6 C 1.507053 2.206912 2.489458 3.475338 2.737489 7 H 2.141769 3.044174 2.685008 3.745282 2.539372 8 H 2.143957 2.429059 3.325856 4.215844 3.703900 9 C 2.981684 3.718897 3.154087 3.972638 2.965974 10 H 3.717565 4.587006 3.728985 4.599589 3.239990 11 C 2.522341 3.066090 3.299994 4.210962 3.424538 12 H 3.449589 3.986360 4.254881 5.221897 4.250008 13 H 2.748368 2.916457 3.667407 4.404811 4.043854 14 C 3.159844 3.735601 3.017110 3.520426 2.969730 15 H 2.974196 3.249573 2.972053 3.262495 3.283110 16 H 3.979631 4.607366 3.522911 3.871066 3.262804 6 7 8 9 10 6 C 0.000000 7 H 1.083889 0.000000 8 H 1.084504 1.752965 0.000000 9 C 2.524279 2.751151 3.450996 0.000000 10 H 3.066333 2.917426 3.986470 1.076174 0.000000 11 C 1.566753 2.173227 2.174108 1.507243 2.206678 12 H 2.174166 2.494820 2.463325 2.143566 2.428750 13 H 2.172726 3.055783 2.493973 2.141618 3.044260 14 C 3.305837 3.674055 4.259683 1.316310 2.073753 15 H 3.431984 4.051611 4.256551 2.090752 3.040685 16 H 4.217039 4.411993 5.227027 2.093716 2.420768 11 12 13 14 15 11 C 0.000000 12 H 1.084535 0.000000 13 H 1.083894 1.752885 0.000000 14 C 2.490564 3.325213 2.684919 0.000000 15 H 2.739346 3.703876 2.539623 1.072496 0.000000 16 H 3.476128 4.214620 3.745136 1.073931 1.822272 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6914624 3.2808724 2.1969511 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3053142189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000108 0.000007 -0.000031 Rot= 1.000000 0.000055 -0.000004 -0.000008 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684070184 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700329. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-02 3.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-05 8.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-08 3.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.99D-10 3.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-12 2.12D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416939 0.000349791 -0.002231966 2 1 -0.000207291 0.000002763 -0.000176009 3 6 -0.000522241 0.001932036 -0.006813630 4 1 -0.000292994 0.000209783 -0.000845646 5 1 0.000130020 0.000193725 -0.000600569 6 6 0.001245507 -0.001088234 0.000240360 7 1 0.000241073 -0.000112377 0.000138675 8 1 0.000045267 -0.000274654 -0.000015085 9 6 -0.000538688 -0.000394601 0.002240886 10 1 -0.000207670 -0.000009530 0.000159540 11 6 0.001170882 0.001086698 -0.000076228 12 1 0.000037712 0.000273999 0.000019553 13 1 0.000236930 0.000109318 -0.000118096 14 6 -0.000729733 -0.001887173 0.006666001 15 1 0.000096162 -0.000184769 0.000601562 16 1 -0.000287997 -0.000206774 0.000810653 ------------------------------------------------------------------- Cartesian Forces: Max 0.006813630 RMS 0.001567737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000330 at pt 68 Maximum DWI gradient std dev = 0.007055472 at pt 36 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 = 0.30902 NET REACTION COORDINATE UP TO THIS POINT = 6.71482 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024877 0.699826 -1.326181 2 1 0 -0.071032 1.760571 -1.480571 3 6 0 1.185390 0.111264 -1.524423 4 1 0 2.051538 0.656467 -1.849659 5 1 0 1.320043 -0.940800 -1.364353 6 6 0 -1.191446 -0.009651 -0.788051 7 1 0 -1.202881 -1.042469 -1.116825 8 1 0 -2.097629 0.464311 -1.149443 9 6 0 0.008975 -0.700040 1.324646 10 1 0 -0.098509 -1.760181 1.475694 11 6 0 -1.196019 0.021773 0.777207 12 1 0 -2.109397 -0.442485 1.133118 13 1 0 -1.198779 1.054812 1.105476 14 6 0 1.172991 -0.123205 1.536522 15 1 0 1.319671 0.927845 1.380236 16 1 0 2.030210 -0.677660 1.869654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076204 0.000000 3 C 1.316243 2.073820 0.000000 4 H 2.093625 2.420862 1.073889 0.000000 5 H 2.090590 3.040723 1.072657 1.822600 0.000000 6 C 1.507442 2.206490 2.491227 3.476733 2.739843 7 H 2.141683 3.044737 2.683481 3.743617 2.537075 8 H 2.142833 2.428380 3.323171 4.212222 3.701487 9 C 2.997792 3.732325 3.187375 4.011033 3.001263 10 H 3.730598 4.597385 3.761835 4.639058 3.278650 11 C 2.524793 3.063752 3.313097 4.224912 3.441423 12 H 3.450819 3.979920 4.269050 5.236223 4.271620 13 H 2.745233 2.908187 3.672998 4.410903 4.053022 14 C 3.192274 3.768163 3.069937 3.584126 3.017477 15 H 3.008850 3.288116 3.020245 3.322875 3.320332 16 H 4.016490 4.645879 3.585510 3.951410 3.321503 6 7 8 9 10 6 C 0.000000 7 H 1.083944 0.000000 8 H 1.084625 1.752719 0.000000 9 C 2.526090 2.747113 3.451754 0.000000 10 H 3.063235 2.907903 3.979471 1.076228 0.000000 11 C 1.565579 2.172559 2.172722 1.507552 2.206303 12 H 2.172756 2.498799 2.456116 2.142549 2.428446 13 H 2.172229 3.055687 2.498256 2.141544 3.044969 14 C 3.317694 3.678323 4.272767 1.316269 2.073668 15 H 3.447618 4.059644 4.276924 2.090699 3.040695 16 H 4.229503 4.416448 5.240048 2.093544 2.420434 11 12 13 14 15 11 C 0.000000 12 H 1.084651 0.000000 13 H 1.083946 1.752680 0.000000 14 C 2.491944 3.322460 2.683061 0.000000 15 H 2.741041 3.700997 2.536573 1.072682 0.000000 16 H 3.477240 4.211192 3.743233 1.073882 1.822647 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7131402 3.2191110 2.1743825 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8209728160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000079 0.000005 -0.000024 Rot= 1.000000 0.000035 -0.000003 -0.000006 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685094116 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-02 3.75D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 8.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.53D-08 3.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-10 3.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 2.10D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000383902 0.000253459 -0.001889114 2 1 -0.000181835 0.000000713 -0.000110850 3 6 -0.000545252 0.001747486 -0.005929321 4 1 -0.000259759 0.000200181 -0.000704803 5 1 0.000103220 0.000173001 -0.000561859 6 6 0.001145150 -0.001129345 0.000180283 7 1 0.000237075 -0.000107696 0.000139803 8 1 0.000047583 -0.000280429 -0.000021829 9 6 -0.000475149 -0.000280528 0.001901862 10 1 -0.000182419 -0.000003734 0.000101962 11 6 0.001094231 0.001123192 -0.000067264 12 1 0.000042817 0.000279040 0.000024585 13 1 0.000233854 0.000105015 -0.000125171 14 6 -0.000697364 -0.001714939 0.005820322 15 1 0.000079073 -0.000167654 0.000560137 16 1 -0.000257322 -0.000197762 0.000681256 ------------------------------------------------------------------- Cartesian Forces: Max 0.005929321 RMS 0.001376087 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000298 at pt 68 Maximum DWI gradient std dev = 0.007524525 at pt 36 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 = 0.30902 NET REACTION COORDINATE UP TO THIS POINT = 7.02384 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022663 0.701025 -1.334110 2 1 0 -0.080584 1.761592 -1.485403 3 6 0 1.183092 0.118727 -1.550361 4 1 0 2.041528 0.669123 -1.886944 5 1 0 1.325274 -0.933083 -1.393951 6 6 0 -1.186270 -0.014943 -0.787200 7 1 0 -1.189999 -1.049911 -1.109501 8 1 0 -2.096430 0.449442 -1.151365 9 6 0 0.006433 -0.701319 1.332644 10 1 0 -0.108140 -1.761271 1.480182 11 6 0 -1.191035 0.027029 0.776791 12 1 0 -2.108392 -0.427675 1.135137 13 1 0 -1.186045 1.062075 1.098817 14 6 0 1.170085 -0.130566 1.562030 15 1 0 1.323817 0.920245 1.409728 16 1 0 2.019813 -0.689982 1.905746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076267 0.000000 3 C 1.316219 2.073669 0.000000 4 H 2.093432 2.420347 1.073842 0.000000 5 H 2.090619 3.040735 1.072840 1.822945 0.000000 6 C 1.507727 2.205925 2.492822 3.477939 2.742076 7 H 2.141676 3.045759 2.681722 3.741960 2.534000 8 H 2.141786 2.428364 3.320217 4.208567 3.698416 9 C 3.013040 3.743646 3.220050 4.047897 3.037660 10 H 3.741691 4.604999 3.792870 4.676048 3.316808 11 C 2.526508 3.059302 3.325738 4.237598 3.459155 12 H 3.451455 3.971412 4.283027 5.249550 4.294390 13 H 2.740523 2.896474 3.677073 4.414341 4.062176 14 C 3.224244 3.798852 3.122387 3.646141 3.066912 15 H 3.044619 3.325956 3.069913 3.383226 3.360870 16 H 4.052181 4.682069 3.646750 4.028913 3.380752 6 7 8 9 10 6 C 0.000000 7 H 1.083997 0.000000 8 H 1.084741 1.752549 0.000000 9 C 2.527329 2.741722 3.452041 0.000000 10 H 3.058275 2.895326 3.970591 1.076286 0.000000 11 C 1.564562 2.172073 2.171626 1.507778 2.205774 12 H 2.171643 2.503802 2.448993 2.141582 2.428692 13 H 2.171873 3.055679 2.503486 2.141550 3.046080 14 C 3.329363 3.681341 4.285912 1.316231 2.073586 15 H 3.464333 4.067838 4.298714 2.090673 3.040723 16 H 4.241061 4.418614 5.252396 2.093387 2.420113 11 12 13 14 15 11 C 0.000000 12 H 1.084762 0.000000 13 H 1.083995 1.752540 0.000000 14 C 2.493256 3.319476 2.681101 0.000000 15 H 2.742795 3.697613 2.533019 1.072862 0.000000 16 H 3.478245 4.207697 3.741438 1.073836 1.822986 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7360390 3.1598330 2.1527800 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3630726398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000049 0.000003 -0.000018 Rot= 1.000000 0.000016 -0.000002 -0.000005 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685994647 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 3.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-05 8.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-08 3.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-10 3.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.08D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000341046 0.000169699 -0.001585297 2 1 -0.000156806 -0.000004062 -0.000059982 3 6 -0.000556381 0.001568684 -0.005153943 4 1 -0.000230541 0.000188130 -0.000587943 5 1 0.000079522 0.000156821 -0.000521254 6 6 0.001042148 -0.001129887 0.000137615 7 1 0.000227988 -0.000097202 0.000137916 8 1 0.000051391 -0.000278263 -0.000024330 9 6 -0.000408180 -0.000183620 0.001600321 10 1 -0.000157639 0.000003443 0.000056512 11 6 0.001009358 0.001120552 -0.000063118 12 1 0.000048659 0.000276334 0.000025885 13 1 0.000225487 0.000094905 -0.000127803 14 6 -0.000666480 -0.001545583 0.005074960 15 1 0.000062898 -0.000153952 0.000517771 16 1 -0.000230378 -0.000185999 0.000572691 ------------------------------------------------------------------- Cartesian Forces: Max 0.005153943 RMS 0.001206084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000266 at pt 69 Maximum DWI gradient std dev = 0.008456219 at pt 72 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 = 0.30903 NET REACTION COORDINATE UP TO THIS POINT = 7.33286 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020367 0.702011 -1.341625 2 1 0 -0.090035 1.762602 -1.488092 3 6 0 1.180518 0.126296 -1.576045 4 1 0 2.031317 0.682323 -1.922484 5 1 0 1.330012 -0.925472 -1.425061 6 6 0 -1.180898 -0.020841 -0.786413 7 1 0 -1.176078 -1.058075 -1.101497 8 1 0 -2.095162 0.433106 -1.153769 9 6 0 0.003868 -0.702335 1.340244 10 1 0 -0.117678 -1.762260 1.482770 11 6 0 -1.185802 0.032873 0.776326 12 1 0 -2.107229 -0.411424 1.137585 13 1 0 -1.172247 1.070052 1.091321 14 6 0 1.167002 -0.138055 1.587361 15 1 0 1.327712 0.912679 1.440621 16 1 0 2.009211 -0.702916 1.940422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076334 0.000000 3 C 1.316188 2.073533 0.000000 4 H 2.093253 2.419884 1.073799 0.000000 5 H 2.090654 3.040765 1.073015 1.823256 0.000000 6 C 1.507916 2.205222 2.494284 3.478997 2.744248 7 H 2.141738 3.047156 2.679827 3.740372 2.530368 8 H 2.140808 2.428963 3.317006 4.204861 3.694746 9 C 3.027355 3.752894 3.252057 4.083285 3.074957 10 H 3.750853 4.609928 3.822082 4.710618 3.354326 11 C 2.527510 3.052909 3.337941 4.249143 3.477622 12 H 3.451504 3.961014 4.296767 5.261926 4.318105 13 H 2.734412 2.881697 3.679813 4.415448 4.071314 14 C 3.255678 3.827669 3.174461 3.706625 3.117897 15 H 3.081303 3.362995 3.120952 3.443632 3.404547 16 H 4.086705 4.715965 3.706733 4.103829 3.440541 6 7 8 9 10 6 C 0.000000 7 H 1.084046 0.000000 8 H 1.084848 1.752446 0.000000 9 C 2.527998 2.735127 3.451848 0.000000 10 H 3.051585 2.880021 3.959977 1.076350 0.000000 11 C 1.563670 2.171746 2.170804 1.507928 2.205098 12 H 2.170809 2.509718 2.442065 2.140661 2.429450 13 H 2.171637 3.055714 2.509562 2.141627 3.047514 14 C 3.340835 3.683261 4.299038 1.316191 2.073495 15 H 3.481992 4.076174 4.321680 2.090672 3.040761 16 H 4.251783 4.418764 5.264071 2.093232 2.419776 11 12 13 14 15 11 C 0.000000 12 H 1.084867 0.000000 13 H 1.084042 1.752456 0.000000 14 C 2.494529 3.316266 2.679117 0.000000 15 H 2.744649 3.693765 2.529145 1.073034 0.000000 16 H 3.479168 4.204117 3.739795 1.073795 1.823290 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7601229 3.1029642 2.1321060 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9309675720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000021 0.000001 -0.000013 Rot= 1.000000 -0.000002 -0.000002 -0.000004 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686785857 A.U. after 9 cycles NFock= 9 Conv=0.72D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-02 3.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-05 8.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.35D-08 3.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-10 3.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.11D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289914 0.000101272 -0.001324614 2 1 -0.000132393 -0.000010642 -0.000022493 3 6 -0.000558080 0.001394763 -0.004475632 4 1 -0.000205264 0.000173222 -0.000491538 5 1 0.000058498 0.000144250 -0.000479142 6 6 0.000939840 -0.001090717 0.000107695 7 1 0.000214177 -0.000082249 0.000132649 8 1 0.000055822 -0.000268178 -0.000023066 9 6 -0.000338906 -0.000106346 0.001340586 10 1 -0.000133446 0.000011206 0.000022610 11 6 0.000920141 0.001079584 -0.000060564 12 1 0.000054475 0.000265959 0.000023870 13 1 0.000212261 0.000080315 -0.000125815 14 6 -0.000637714 -0.001378420 0.004418841 15 1 0.000047337 -0.000142811 0.000474658 16 1 -0.000206835 -0.000171208 0.000481956 ------------------------------------------------------------------- Cartesian Forces: Max 0.004475632 RMS 0.001055121 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000237 at pt 69 Maximum DWI gradient std dev = 0.009928565 at pt 72 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 = 0.30904 NET REACTION COORDINATE UP TO THIS POINT = 7.64190 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018044 0.702791 -1.348734 2 1 0 -0.099247 1.763567 -1.488878 3 6 0 1.177664 0.133902 -1.601519 4 1 0 2.020909 0.695907 -1.956559 5 1 0 1.334201 -0.917987 -1.457509 6 6 0 -1.175356 -0.027195 -0.785660 7 1 0 -1.161343 -1.066720 -1.092969 8 1 0 -2.093762 0.415658 -1.156503 9 6 0 0.001325 -0.703108 1.347451 10 1 0 -0.126985 -1.763136 1.483646 11 6 0 -1.180352 0.039159 0.775804 12 1 0 -2.105867 -0.394080 1.140321 13 1 0 -1.157613 1.078507 1.083175 14 6 0 1.163718 -0.145600 1.612543 15 1 0 1.331252 0.905181 1.472767 16 1 0 1.998405 -0.716284 1.973895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076404 0.000000 3 C 1.316151 2.073403 0.000000 4 H 2.093075 2.419439 1.073761 0.000000 5 H 2.090698 3.040804 1.073179 1.823533 0.000000 6 C 1.508024 2.204394 2.495653 3.479941 2.746410 7 H 2.141854 3.048822 2.677886 3.738899 2.526410 8 H 2.139889 2.430108 3.313557 4.201089 3.690548 9 C 3.040764 3.760234 3.283410 4.117334 3.112962 10 H 3.758218 4.612408 3.849559 4.742926 3.391126 11 C 2.527889 3.044857 3.349759 4.259718 3.496683 12 H 3.451018 3.949007 4.310224 5.273425 4.342495 13 H 2.727181 2.864421 3.681492 4.414677 4.080466 14 C 3.286563 3.854713 3.226222 3.765820 3.170310 15 H 3.118709 3.399190 3.173278 3.504240 3.451155 16 H 4.120130 4.747695 3.765637 4.176513 3.500913 6 7 8 9 10 6 C 0.000000 7 H 1.084089 0.000000 8 H 1.084948 1.752395 0.000000 9 C 2.528161 2.727574 3.451204 0.000000 10 H 3.043407 2.862488 3.947878 1.076416 0.000000 11 C 1.562882 2.171553 2.170225 1.508013 2.204289 12 H 2.170221 2.516378 2.435410 2.139780 2.430670 13 H 2.171506 3.055751 2.516327 2.141759 3.049181 14 C 3.352114 3.684313 4.312053 1.316148 2.073391 15 H 3.500415 4.084657 4.345505 2.090695 3.040804 16 H 4.261778 4.417292 5.275084 2.093068 2.419406 11 12 13 14 15 11 C 0.000000 12 H 1.084964 0.000000 13 H 1.084083 1.752416 0.000000 14 C 2.495784 3.312842 2.677172 0.000000 15 H 2.746618 3.689497 2.525129 1.073195 0.000000 16 H 3.480031 4.200441 3.738330 1.073759 1.823561 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7854035 3.0482988 2.1122649 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5225325174 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= 0.000003 0.000000 -0.000009 Rot= 1.000000 -0.000018 -0.000001 -0.000003 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723822. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687479388 A.U. after 9 cycles NFock= 9 Conv=0.56D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700044. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-02 3.72D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-05 8.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.29D-08 3.71D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-10 3.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-12 2.21D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232352 0.000049261 -0.001106474 2 1 -0.000108757 -0.000017836 0.000003087 3 6 -0.000552555 0.001225099 -0.003881913 4 1 -0.000183440 0.000155573 -0.000412234 5 1 0.000039732 0.000134023 -0.000435923 6 6 0.000840435 -0.001015536 0.000086568 7 1 0.000196312 -0.000064655 0.000123894 8 1 0.000059901 -0.000250660 -0.000018938 9 6 -0.000268382 -0.000049148 0.001122295 10 1 -0.000109955 0.000018680 -0.000000869 11 6 0.000829529 0.001003780 -0.000057584 12 1 0.000059426 0.000248390 0.000019330 13 1 0.000194861 0.000063052 -0.000119322 14 6 -0.000610951 -0.001213260 0.003840771 15 1 0.000032301 -0.000133156 0.000431033 16 1 -0.000186107 -0.000153607 0.000406278 ------------------------------------------------------------------- Cartesian Forces: Max 0.003881913 RMS 0.000920456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000211 at pt 69 Maximum DWI gradient std dev = 0.011908650 at pt 72 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 = 0.30905 NET REACTION COORDINATE UP TO THIS POINT = 7.95095 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015762 0.703394 -1.355483 2 1 0 -0.108064 1.764472 -1.488064 3 6 0 1.174522 0.141465 -1.626863 4 1 0 2.010298 0.709670 -1.989511 5 1 0 1.337757 -0.910661 -1.491134 6 6 0 -1.169663 -0.033822 -0.784919 7 1 0 -1.146057 -1.075572 -1.084127 8 1 0 -2.092171 0.397530 -1.159385 9 6 0 -0.001140 -0.703681 1.354306 10 1 0 -0.135903 -1.763907 1.483058 11 6 0 -1.174718 0.045707 0.775226 12 1 0 -2.104263 -0.376068 1.143181 13 1 0 -1.142407 1.087165 1.074620 14 6 0 1.160203 -0.153112 1.637641 15 1 0 1.334303 0.897807 1.506026 16 1 0 1.987388 -0.729865 2.006434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076474 0.000000 3 C 1.316106 2.073269 0.000000 4 H 2.092893 2.418990 1.073728 0.000000 5 H 2.090753 3.040846 1.073330 1.823777 0.000000 6 C 1.508066 2.203466 2.496958 3.480800 2.748590 7 H 2.142004 3.050647 2.675973 3.737564 2.522337 8 H 2.139016 2.431715 3.309892 4.197236 3.685896 9 C 3.053375 3.765936 3.314185 4.150247 3.151510 10 H 3.764026 4.612786 3.875469 4.773205 3.427173 11 C 2.527789 3.035521 3.361269 4.269536 3.516185 12 H 3.450083 3.935756 4.323357 5.284146 4.367254 13 H 2.719198 2.845340 3.682461 4.412590 4.089697 14 C 3.316947 3.880163 3.277799 3.824040 3.224071 15 H 3.156672 3.434546 3.226853 3.565269 3.500505 16 H 4.152592 4.777463 3.823718 4.247394 3.561978 6 7 8 9 10 6 C 0.000000 7 H 1.084125 0.000000 8 H 1.085039 1.752377 0.000000 9 C 2.527932 2.719392 3.450176 0.000000 10 H 3.034069 2.843353 3.934628 1.076484 0.000000 11 C 1.562180 2.171471 2.169844 1.508045 2.203375 12 H 2.169834 2.523563 2.429076 2.138932 2.432294 13 H 2.171461 3.055755 2.523574 2.141925 3.050980 14 C 3.363228 3.684805 4.324869 1.316101 2.073269 15 H 3.519405 4.093325 4.369830 2.090739 3.040847 16 H 4.271195 4.414698 5.285473 2.092893 2.418994 11 12 13 14 15 11 C 0.000000 12 H 1.085053 0.000000 13 H 1.084120 1.752404 0.000000 14 C 2.497026 3.309220 2.675311 0.000000 15 H 2.748695 3.684854 2.521122 1.073342 0.000000 16 H 3.480847 4.196664 3.737043 1.073726 1.823799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8119387 2.9955273 2.0931141 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1343840558 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= 0.000019 -0.000001 -0.000006 Rot= 1.000000 -0.000033 -0.000001 -0.000002 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688084734 A.U. after 9 cycles NFock= 9 Conv=0.49D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-02 3.74D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 8.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.26D-08 3.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-10 3.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-12 2.30D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170292 0.000013071 -0.000926530 2 1 -0.000086000 -0.000024492 0.000018889 3 6 -0.000541824 0.001059562 -0.003360367 4 1 -0.000164323 0.000135740 -0.000346771 5 1 0.000022821 0.000124849 -0.000392269 6 6 0.000745206 -0.000910820 0.000070863 7 1 0.000175315 -0.000046414 0.000111904 8 1 0.000062677 -0.000226741 -0.000013081 9 6 -0.000197483 -0.000010547 0.000941379 10 1 -0.000087262 0.000025057 -0.000015681 11 6 0.000739687 0.000899340 -0.000053052 12 1 0.000062695 0.000224592 0.000013289 13 1 0.000174218 0.000045096 -0.000108812 14 6 -0.000585727 -0.001050491 0.003329855 15 1 0.000017794 -0.000123986 0.000387408 16 1 -0.000167501 -0.000133818 0.000342976 ------------------------------------------------------------------- Cartesian Forces: Max 0.003360367 RMS 0.000799558 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 69 Maximum DWI gradient std dev = 0.014301086 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30906 NET REACTION COORDINATE UP TO THIS POINT = 8.26001 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013596 0.703872 -1.361931 2 1 0 -0.116303 1.765330 -1.485948 3 6 0 1.171070 0.148888 -1.652186 4 1 0 1.999480 0.723363 -2.021699 5 1 0 1.340561 -0.903556 -1.525819 6 6 0 -1.163836 -0.040513 -0.784179 7 1 0 -1.130506 -1.084341 -1.075219 8 1 0 -2.090333 0.379211 -1.162231 9 6 0 -0.003466 -0.704114 1.360866 10 1 0 -0.144248 -1.764609 1.481253 11 6 0 -1.168925 0.052313 0.774605 12 1 0 -2.102382 -0.357867 1.145991 13 1 0 -1.126916 1.095741 1.065934 14 6 0 1.156415 -0.160488 1.662749 15 1 0 1.336693 0.890635 1.540308 16 1 0 1.976159 -0.743395 2.038333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076544 0.000000 3 C 1.316055 2.073125 0.000000 4 H 2.092704 2.418525 1.073697 0.000000 5 H 2.090818 3.040887 1.073468 1.823989 0.000000 6 C 1.508062 2.202470 2.498218 3.481599 2.750796 7 H 2.142166 3.052528 2.674134 3.736366 2.518312 8 H 2.138177 2.433703 3.306032 4.193292 3.680859 9 C 3.065345 3.770309 3.344492 4.182252 3.190476 10 H 3.768555 4.611456 3.899996 4.801693 3.462449 11 C 2.527384 3.025316 3.372568 4.278834 3.535981 12 H 3.448814 3.921680 4.336136 5.294203 4.392061 13 H 2.710877 2.825205 3.683130 4.409818 4.099124 14 C 3.346915 3.904212 3.329372 3.881637 3.279181 15 H 3.195068 3.469080 3.281713 3.627005 3.552503 16 H 4.184260 4.805481 3.881271 4.316918 3.623922 6 7 8 9 10 6 C 0.000000 7 H 1.084155 0.000000 8 H 1.085121 1.752376 0.000000 9 C 2.527457 2.710960 3.448858 0.000000 10 H 3.023946 2.823300 3.920615 1.076551 0.000000 11 C 1.561554 2.171476 2.169606 1.508037 2.202389 12 H 2.169594 2.531024 2.423080 2.138108 2.434258 13 H 2.171487 3.055701 2.531068 2.142102 3.052823 14 C 3.374228 3.685103 4.337414 1.316049 2.073130 15 H 3.538774 4.102266 4.394289 2.090801 3.040887 16 H 4.280208 4.411555 5.295301 2.092706 2.418541 11 12 13 14 15 11 C 0.000000 12 H 1.085134 0.000000 13 H 1.084149 1.752403 0.000000 14 C 2.498257 3.305413 2.673556 0.000000 15 H 2.750856 3.679875 2.517234 1.073477 0.000000 16 H 3.481625 4.192780 3.735915 1.073697 1.824007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8398204 2.9442889 2.0744872 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7623880128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= 0.000027 -0.000001 -0.000004 Rot= 1.000000 -0.000047 0.000000 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688609764 A.U. after 9 cycles NFock= 9 Conv=0.42D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-02 3.75D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-05 8.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.23D-08 3.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-10 3.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-12 2.37D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105583 -0.000009340 -0.000777799 2 1 -0.000064170 -0.000029821 0.000027437 3 6 -0.000527729 0.000898680 -0.002899449 4 1 -0.000147066 0.000114625 -0.000292208 5 1 0.000007377 0.000115774 -0.000349062 6 6 0.000654702 -0.000785216 0.000058074 7 1 0.000152303 -0.000029384 0.000097300 8 1 0.000063419 -0.000197949 -0.000006698 9 6 -0.000126938 0.000012412 0.000791163 10 1 -0.000065428 0.000029849 -0.000023990 11 6 0.000652099 0.000774606 -0.000046662 12 1 0.000063665 0.000196019 0.000006853 13 1 0.000151456 0.000028307 -0.000095136 14 6 -0.000561643 -0.000891173 0.002876045 15 1 0.000003843 -0.000114616 0.000344519 16 1 -0.000150305 -0.000112772 0.000289613 ------------------------------------------------------------------- Cartesian Forces: Max 0.002899449 RMS 0.000690391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000173 at pt 70 Maximum DWI gradient std dev = 0.017004331 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30906 NET REACTION COORDINATE UP TO THIS POINT = 8.56907 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011629 0.704285 -1.368129 2 1 0 -0.123736 1.766185 -1.482751 3 6 0 1.167275 0.156051 -1.677612 4 1 0 1.988462 0.736702 -2.053460 5 1 0 1.342434 -0.896776 -1.561529 6 6 0 -1.157890 -0.047052 -0.783439 7 1 0 -1.114984 -1.092742 -1.066519 8 1 0 -2.088202 0.361216 -1.164870 9 6 0 -0.005576 -0.704478 1.367179 10 1 0 -0.151788 -1.765305 1.478416 11 6 0 -1.163001 0.058761 0.773959 12 1 0 -2.100193 -0.339989 1.148588 13 1 0 -1.111441 1.103953 1.057414 14 6 0 1.152309 -0.167604 1.687979 15 1 0 1.338206 0.883787 1.575592 16 1 0 1.964731 -0.756578 2.069875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076612 0.000000 3 C 1.316001 2.072973 0.000000 4 H 2.092510 2.418042 1.073670 0.000000 5 H 2.090895 3.040925 1.073593 1.824171 0.000000 6 C 1.508027 2.201441 2.499438 3.482350 2.753013 7 H 2.142320 3.054388 2.672382 3.735277 2.514427 8 H 2.137359 2.436004 3.301989 4.189245 3.675480 9 C 3.076820 3.773624 3.374439 4.213545 3.229774 10 H 3.772056 4.608766 3.923270 4.828547 3.496900 11 C 2.526856 3.014649 3.383763 4.287846 3.555947 12 H 3.447342 3.907211 4.348541 5.303723 4.416608 13 H 2.702644 2.804737 3.683943 4.407019 4.108928 14 C 3.376557 3.927004 3.381151 3.938946 3.335737 15 H 3.233809 3.502765 3.337986 3.689782 3.607208 16 H 4.215282 4.831892 3.938590 4.385470 3.687005 6 7 8 9 10 6 C 0.000000 7 H 1.084178 0.000000 8 H 1.085197 1.752376 0.000000 9 C 2.526894 2.702669 3.447363 0.000000 10 H 3.013408 2.802995 3.906246 1.076618 0.000000 11 C 1.560997 2.171548 2.169455 1.508004 2.201370 12 H 2.169442 2.538498 2.417421 2.137301 2.436513 13 H 2.171569 3.055580 2.538556 2.142269 3.054639 14 C 3.385183 3.685614 4.349634 1.315995 2.072977 15 H 3.558369 4.111637 4.418539 2.090879 3.040924 16 H 4.289009 4.408471 5.304650 2.092512 2.418058 11 12 13 14 15 11 C 0.000000 12 H 1.085208 0.000000 13 H 1.084173 1.752401 0.000000 14 C 2.499467 3.301428 2.671897 0.000000 15 H 2.753057 3.674582 2.513514 1.073598 0.000000 16 H 3.482368 4.188786 3.734902 1.073669 1.824184 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8691533 2.8942353 2.0562243 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4023560511 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= 0.000026 -0.000001 -0.000003 Rot= 1.000000 -0.000060 0.000000 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689061355 A.U. after 9 cycles NFock= 9 Conv=0.58D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-02 3.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.21D-08 3.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-10 3.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-12 2.41D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039851 -0.000021071 -0.000652327 2 1 -0.000043248 -0.000033624 0.000031347 3 6 -0.000511940 0.000743762 -0.002489241 4 1 -0.000130879 0.000093332 -0.000246044 5 1 -0.000006961 0.000106436 -0.000307324 6 6 0.000569039 -0.000648572 0.000046655 7 1 0.000128460 -0.000015040 0.000081004 8 1 0.000061716 -0.000166154 -0.000000882 9 6 -0.000057365 0.000023598 0.000663967 10 1 -0.000044447 0.000033075 -0.000028093 11 6 0.000567746 0.000639137 -0.000038711 12 1 0.000062023 0.000164485 0.000001036 13 1 0.000127778 0.000014180 -0.000079421 14 6 -0.000538646 -0.000737100 0.002470678 15 1 -0.000009557 -0.000104854 0.000303254 16 1 -0.000133867 -0.000091591 0.000244100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489241 RMS 0.000591572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000161 at pt 70 Maximum DWI gradient std dev = 0.019976169 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30906 NET REACTION COORDINATE UP TO THIS POINT = 8.87813 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009965 0.704703 -1.374090 2 1 0 -0.130068 1.767113 -1.478548 3 6 0 1.163094 0.162807 -1.703266 4 1 0 1.977276 0.749365 -2.085059 5 1 0 1.343125 -0.890483 -1.598325 6 6 0 -1.151853 -0.053219 -0.782710 7 1 0 -1.099795 -1.100507 -1.058316 8 1 0 -2.085746 0.344082 -1.167162 9 6 0 -0.007376 -0.704849 1.373255 10 1 0 -0.158226 -1.766083 1.474595 11 6 0 -1.156980 0.064834 0.773310 12 1 0 -2.097676 -0.322969 1.150839 13 1 0 -1.096295 1.111534 1.049368 14 6 0 1.147829 -0.174310 1.713447 15 1 0 1.338564 0.877435 1.611952 16 1 0 1.953141 -0.769087 2.101291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076678 0.000000 3 C 1.315946 2.072815 0.000000 4 H 2.092315 2.417554 1.073643 0.000000 5 H 2.090984 3.040964 1.073705 1.824324 0.000000 6 C 1.507978 2.200418 2.500613 3.483059 2.755205 7 H 2.142443 3.056175 2.670691 3.734246 2.510693 8 H 2.136556 2.438576 3.297761 4.185085 3.669769 9 C 3.087886 3.776033 3.404086 4.244233 3.269343 10 H 3.774663 4.604923 3.945288 4.853760 3.530378 11 C 2.526365 3.003858 3.394962 4.296791 3.576005 12 H 3.445798 3.892762 4.360563 5.312830 4.440618 13 H 2.694897 2.784554 3.685365 4.404843 4.119360 14 C 3.405919 3.948542 3.433338 3.996224 3.393948 15 H 3.272836 3.535477 3.395902 3.753964 3.664892 16 H 4.245735 4.856678 3.995905 4.453292 3.751536 6 7 8 9 10 6 C 0.000000 7 H 1.084196 0.000000 8 H 1.085268 1.752364 0.000000 9 C 2.526388 2.694896 3.445808 0.000000 10 H 3.002770 2.783017 3.891916 1.076682 0.000000 11 C 1.560500 2.171668 2.169336 1.507958 2.200357 12 H 2.169322 2.545721 2.412100 2.136505 2.439029 13 H 2.171692 3.055400 2.545782 2.142404 3.056382 14 C 3.396175 3.686777 4.361496 1.315941 2.072817 15 H 3.578086 4.121672 4.442279 2.090969 3.040960 16 H 4.297781 4.406061 5.313618 2.092317 2.417564 11 12 13 14 15 11 C 0.000000 12 H 1.085278 0.000000 13 H 1.084192 1.752387 0.000000 14 C 2.500639 3.297261 2.670298 0.000000 15 H 2.755246 3.668970 2.509949 1.073708 0.000000 16 H 3.483075 4.184674 3.733944 1.073643 1.824333 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9000248 2.8450958 2.0382046 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0507987072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= 0.000016 -0.000001 -0.000002 Rot= 1.000000 -0.000074 0.000000 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689445969 A.U. after 9 cycles NFock= 9 Conv=0.69D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-02 3.78D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-05 8.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-08 3.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-10 3.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-12 2.44D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025811 -0.000025770 -0.000542931 2 1 -0.000023155 -0.000036439 0.000032919 3 6 -0.000496143 0.000596942 -0.002121980 4 1 -0.000115124 0.000073014 -0.000206357 5 1 -0.000020538 0.000097265 -0.000268058 6 6 0.000488216 -0.000510701 0.000035967 7 1 0.000104877 -0.000004350 0.000064115 8 1 0.000057466 -0.000133318 0.000003543 9 6 0.000010955 0.000027277 0.000552841 10 1 -0.000024268 0.000035335 -0.000030053 11 6 0.000487309 0.000502564 -0.000029938 12 1 0.000057732 0.000131911 -0.000003375 13 1 0.000104304 0.000003678 -0.000062910 14 6 -0.000517219 -0.000590723 0.002106915 15 1 -0.000022513 -0.000095259 0.000264519 16 1 -0.000117710 -0.000071426 0.000204782 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121980 RMS 0.000502405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000154 at pt 94 Maximum DWI gradient std dev = 0.023334607 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30904 NET REACTION COORDINATE UP TO THIS POINT = 9.18717 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008725 0.705188 -1.379761 2 1 0 -0.134912 1.768207 -1.473212 3 6 0 1.158467 0.168975 -1.729252 4 1 0 1.965989 0.760995 -2.116647 5 1 0 1.342293 -0.884899 -1.636384 6 6 0 -1.145767 -0.058796 -0.782010 7 1 0 -1.085267 -1.107388 -1.050909 8 1 0 -2.082942 0.328362 -1.169005 9 6 0 -0.008746 -0.705293 1.379042 10 1 0 -0.163172 -1.767047 1.469646 11 6 0 -1.150911 0.070318 0.772684 12 1 0 -2.094818 -0.307360 1.152644 13 1 0 -1.081809 1.118241 1.042104 14 6 0 1.142914 -0.180423 1.739254 15 1 0 1.337412 0.871810 1.649570 16 1 0 1.941462 -0.780562 2.132712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076742 0.000000 3 C 1.315893 2.072663 0.000000 4 H 2.092127 2.417079 1.073617 0.000000 5 H 2.091085 3.041008 1.073809 1.824449 0.000000 6 C 1.507923 2.199437 2.501728 3.483724 2.757326 7 H 2.142521 3.057868 2.669006 3.733204 2.507056 8 H 2.135764 2.441416 3.293328 4.180794 3.663697 9 C 3.098509 3.777496 3.433398 4.274274 3.309133 10 H 3.776324 4.599917 3.965837 4.877071 3.562588 11 C 2.526032 2.993180 3.406265 4.305848 3.596125 12 H 3.444303 3.878702 4.372194 5.321635 4.463850 13 H 2.687994 2.765119 3.687867 4.403908 4.130755 14 C 3.434960 3.968619 3.486094 4.053602 3.454123 15 H 3.312102 3.566936 3.455783 3.819918 3.726062 16 H 4.275557 4.879574 4.053328 4.520403 3.817849 6 7 8 9 10 6 C 0.000000 7 H 1.084211 0.000000 8 H 1.085335 1.752336 0.000000 9 C 2.526049 2.687981 3.444310 0.000000 10 H 2.992252 2.763803 3.877981 1.076744 0.000000 11 C 1.560054 2.171818 2.169199 1.507907 2.199385 12 H 2.169186 2.552427 2.407143 2.135721 2.441809 13 H 2.171842 3.055183 2.552485 2.142491 3.058034 14 C 3.407290 3.689046 4.372983 1.315888 2.072661 15 H 3.597886 4.132697 4.465257 2.091072 3.041002 16 H 4.306684 4.404923 5.322299 2.092127 2.417084 11 12 13 14 15 11 C 0.000000 12 H 1.085344 0.000000 13 H 1.084207 1.752354 0.000000 14 C 2.501752 3.292892 2.668697 0.000000 15 H 2.757366 3.663002 2.506466 1.073810 0.000000 16 H 3.483740 4.180432 3.732967 1.073617 1.824455 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9324689 2.7967349 2.0203741 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7056011558 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000001 -0.000001 -0.000002 Rot= 1.000000 -0.000090 0.000000 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689770120 A.U. after 9 cycles NFock= 9 Conv=0.84D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-02 3.79D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 8.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-08 3.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-10 3.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-12 2.43D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090770 -0.000027020 -0.000444717 2 1 -0.000003722 -0.000039526 0.000033819 3 6 -0.000482055 0.000460924 -0.001792291 4 1 -0.000099353 0.000054770 -0.000171894 5 1 -0.000033730 0.000089560 -0.000232067 6 6 0.000412335 -0.000380195 0.000026106 7 1 0.000082475 0.000002295 0.000047722 8 1 0.000050853 -0.000101260 0.000006102 9 6 0.000077926 0.000027372 0.000453022 10 1 -0.000004721 0.000037919 -0.000031381 11 6 0.000411387 0.000373342 -0.000021264 12 1 0.000051031 0.000100105 -0.000005934 13 1 0.000081980 -0.000002796 -0.000046795 14 6 -0.000498440 -0.000454978 0.001779950 15 1 -0.000035251 -0.000087140 0.000229044 16 1 -0.000101486 -0.000053371 0.000170578 ------------------------------------------------------------------- Cartesian Forces: Max 0.001792291 RMS 0.000422828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000173 at pt 37 Maximum DWI gradient std dev = 0.027505328 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30901 NET REACTION COORDINATE UP TO THIS POINT = 9.49617 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008061 0.705791 -1.385012 2 1 0 -0.137770 1.769567 -1.466389 3 6 0 1.153333 0.174337 -1.755632 4 1 0 1.954721 0.771198 -2.148228 5 1 0 1.339509 -0.880305 -1.675973 6 6 0 -1.139700 -0.063571 -0.781361 7 1 0 -1.071762 -1.113158 -1.044601 8 1 0 -2.079782 0.314638 -1.170338 9 6 0 -0.009537 -0.705862 1.384409 10 1 0 -0.166124 -1.768304 1.463208 11 6 0 -1.144865 0.075001 0.772107 12 1 0 -2.091619 -0.293744 1.153944 13 1 0 -1.068355 1.123849 1.035926 14 6 0 1.137500 -0.185724 1.765457 15 1 0 1.334311 0.867202 1.688718 16 1 0 1.929819 -0.790609 2.164132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076805 0.000000 3 C 1.315845 2.072527 0.000000 4 H 2.091951 2.416643 1.073590 0.000000 5 H 2.091198 3.041069 1.073908 1.824548 0.000000 6 C 1.507868 2.198527 2.502759 3.484337 2.759322 7 H 2.142539 3.059469 2.667257 3.732076 2.503413 8 H 2.134988 2.444560 3.288660 4.176353 3.657199 9 C 3.108499 3.777729 3.462207 4.303433 3.349073 10 H 3.776751 4.593460 3.984440 4.897910 3.593039 11 C 2.525925 2.982726 3.417755 4.315145 3.616326 12 H 3.442967 3.865349 4.383428 5.330225 4.486102 13 H 2.682235 2.746729 3.691919 4.404791 4.143529 14 C 3.463508 3.986767 3.539487 4.111019 3.516630 15 H 3.351538 3.596663 3.518006 3.887966 3.791431 16 H 4.304508 4.900011 4.110792 4.586536 3.886247 6 7 8 9 10 6 C 0.000000 7 H 1.084225 0.000000 8 H 1.085402 1.752288 0.000000 9 C 2.525938 2.682219 3.442973 0.000000 10 H 2.981956 2.745633 3.864751 1.076807 0.000000 11 C 1.559645 2.171978 2.169006 1.507856 2.198484 12 H 2.168994 2.558347 2.402614 2.134951 2.444893 13 H 2.172001 3.054963 2.558399 2.142517 3.059599 14 C 3.418603 3.692885 4.384080 1.315841 2.072523 15 H 3.617784 4.145123 4.487266 2.091187 3.041061 16 H 4.315839 4.405621 5.330775 2.091950 2.416642 11 12 13 14 15 11 C 0.000000 12 H 1.085410 0.000000 13 H 1.084222 1.752304 0.000000 14 C 2.502782 3.288286 2.667020 0.000000 15 H 2.759361 3.656607 2.502960 1.073907 0.000000 16 H 3.484351 4.176041 3.731896 1.073590 1.824551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9664221 2.7491979 2.0027667 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3665352823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000026 -0.000001 -0.000002 Rot= 1.000000 -0.000109 0.000000 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690040676 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 3.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-03 9.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 8.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.16D-08 3.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-10 3.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-12 2.42D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154872 -0.000027661 -0.000356012 2 1 0.000015297 -0.000044941 0.000034842 3 6 -0.000471552 0.000338655 -0.001497104 4 1 -0.000083336 0.000039442 -0.000142067 5 1 -0.000046974 0.000085558 -0.000199796 6 6 0.000341809 -0.000263510 0.000017558 7 1 0.000061945 0.000005095 0.000032755 8 1 0.000042300 -0.000071483 0.000006724 9 6 0.000143708 0.000026904 0.000362910 10 1 0.000014440 0.000042855 -0.000032794 11 6 0.000340687 0.000257872 -0.000013600 12 1 0.000042376 0.000070568 -0.000006577 13 1 0.000061517 -0.000005450 -0.000032056 14 6 -0.000483896 -0.000332916 0.001487006 15 1 -0.000048152 -0.000082727 0.000197238 16 1 -0.000085042 -0.000038260 0.000140973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001497104 RMS 0.000353357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 47 Maximum DWI gradient std dev = 0.033574121 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30896 NET REACTION COORDINATE UP TO THIS POINT = 9.80513 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008149 0.706535 -1.389630 2 1 0 -0.138039 1.771274 -1.457536 3 6 0 1.147629 0.178649 -1.782391 4 1 0 1.943649 0.779554 -2.179634 5 1 0 1.334266 -0.877018 -1.717385 6 6 0 -1.133757 -0.067335 -0.780789 7 1 0 -1.059708 -1.117604 -1.039691 8 1 0 -2.076275 0.303526 -1.171137 9 6 0 -0.009570 -0.706585 1.389141 10 1 0 -0.166473 -1.769943 1.454737 11 6 0 -1.138950 0.078676 0.771603 12 1 0 -2.088091 -0.282737 1.154715 13 1 0 -1.056363 1.128150 1.031134 14 6 0 1.131529 -0.189967 1.792042 15 1 0 1.328754 0.863931 1.729692 16 1 0 1.918397 -0.798811 2.195382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076871 0.000000 3 C 1.315804 2.072421 0.000000 4 H 2.091793 2.416270 1.073562 0.000000 5 H 2.091327 3.041160 1.074007 1.824624 0.000000 6 C 1.507817 2.197709 2.503685 3.484884 2.761147 7 H 2.142489 3.060995 2.665373 3.730795 2.499652 8 H 2.134239 2.448075 3.283715 4.171745 3.650186 9 C 3.117497 3.776223 3.490181 4.331261 3.389018 10 H 3.775428 4.585015 4.000359 4.915404 3.621034 11 C 2.526059 2.972503 3.429479 4.324749 3.636648 12 H 3.441885 3.852989 4.394242 5.338659 4.507178 13 H 2.677880 2.729543 3.697980 4.408017 4.158143 14 C 3.491237 4.002253 3.593426 4.168179 3.581790 15 H 3.391009 3.623972 3.582896 3.958288 3.861771 16 H 4.332138 4.917121 4.167996 4.651089 3.956901 6 7 8 9 10 6 C 0.000000 7 H 1.084241 0.000000 8 H 1.085472 1.752226 0.000000 9 C 2.526070 2.677863 3.441891 0.000000 10 H 2.971883 2.728660 3.852509 1.076871 0.000000 11 C 1.559253 2.172131 2.168726 1.507808 2.197674 12 H 2.168716 2.563200 2.398631 2.134210 2.448348 13 H 2.172151 3.054790 2.563244 2.142474 3.061092 14 C 3.430163 3.698748 4.394766 1.315800 2.072415 15 H 3.637820 4.159413 4.508113 2.091317 3.041150 16 H 4.325309 4.408677 5.339101 2.091791 2.416265 11 12 13 14 15 11 C 0.000000 12 H 1.085478 0.000000 13 H 1.084239 1.752239 0.000000 14 C 2.503705 3.283404 2.665198 0.000000 15 H 2.761182 3.649695 2.499315 1.074005 0.000000 16 H 3.484896 4.171483 3.730663 1.073562 1.824625 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0016775 2.7027410 1.9855144 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0355150047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000058 0.000000 -0.000002 Rot= 1.000000 -0.000133 0.000000 -0.000001 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690265019 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699354. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-02 3.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-03 9.91D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-05 8.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-08 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.09D-10 3.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-12 2.38D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217834 -0.000029264 -0.000278247 2 1 0.000034154 -0.000055448 0.000035986 3 6 -0.000466271 0.000232773 -0.001235350 4 1 -0.000067121 0.000027420 -0.000116746 5 1 -0.000060739 0.000088287 -0.000171309 6 6 0.000277377 -0.000164653 0.000010818 7 1 0.000043800 0.000004890 0.000019908 8 1 0.000032548 -0.000045167 0.000005780 9 6 0.000208173 0.000027516 0.000283970 10 1 0.000033488 0.000052891 -0.000034260 11 6 0.000276099 0.000160138 -0.000007609 12 1 0.000032532 0.000044477 -0.000005671 13 1 0.000043438 -0.000005132 -0.000019408 14 6 -0.000475156 -0.000227210 0.001227129 15 1 -0.000061689 -0.000085049 0.000169148 16 1 -0.000068469 -0.000026470 0.000115862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235350 RMS 0.000294997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 59 Maximum DWI gradient std dev = 0.043727641 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30889 NET REACTION COORDINATE UP TO THIS POINT = 10.11402 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009175 0.707417 -1.393349 2 1 0 -0.135074 1.773353 -1.446046 3 6 0 1.141318 0.181667 -1.809395 4 1 0 1.933011 0.785652 -2.210515 5 1 0 1.326057 -0.875322 -1.760806 6 6 0 -1.128077 -0.069895 -0.780317 7 1 0 -1.049577 -1.120541 -1.036459 8 1 0 -2.072451 0.295644 -1.171407 9 6 0 -0.008656 -0.707457 1.392973 10 1 0 -0.163567 -1.771995 1.443621 11 6 0 -1.133306 0.081151 0.771197 12 1 0 -2.084270 -0.274956 1.154965 13 1 0 -1.046308 1.130963 1.028003 14 6 0 1.124963 -0.192910 1.818877 15 1 0 1.320232 0.862289 1.772683 16 1 0 1.907440 -0.804760 2.226114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076942 0.000000 3 C 1.315772 2.072358 0.000000 4 H 2.091657 2.415977 1.073533 0.000000 5 H 2.091474 3.041292 1.074111 1.824682 0.000000 6 C 1.507768 2.197001 2.504484 3.485353 2.762760 7 H 2.142372 3.062467 2.663306 3.729318 2.495686 8 H 2.133537 2.452036 3.278465 4.166963 3.642582 9 C 3.125024 3.772324 3.516837 4.357129 3.428696 10 H 3.771700 4.573891 4.012684 4.928479 3.645731 11 C 2.526406 2.962462 3.441434 4.334654 3.657094 12 H 3.441144 3.841899 4.404583 5.346952 4.526863 13 H 2.675141 2.713656 3.706440 4.414021 4.175015 14 C 3.517665 4.014176 3.647593 4.224515 3.649693 15 H 3.430249 3.648036 3.650553 4.030786 3.937622 16 H 4.357821 4.929837 4.224372 4.713146 4.029704 6 7 8 9 10 6 C 0.000000 7 H 1.084264 0.000000 8 H 1.085547 1.752159 0.000000 9 C 2.526416 2.675126 3.441149 0.000000 10 H 2.961980 2.712970 3.841528 1.076941 0.000000 11 C 1.558857 2.172255 2.168342 1.507762 2.196974 12 H 2.168333 2.566699 2.395355 2.133514 2.452254 13 H 2.172272 3.054716 2.566735 2.142362 3.062538 14 C 3.441966 3.707031 4.404990 1.315768 2.072350 15 H 3.658004 4.175990 4.527587 2.091465 3.041281 16 H 4.335092 4.414528 5.347296 2.091654 2.415969 11 12 13 14 15 11 C 0.000000 12 H 1.085552 0.000000 13 H 1.084262 1.752168 0.000000 14 C 2.504501 3.278214 2.663182 0.000000 15 H 2.762789 3.642189 2.495445 1.074108 0.000000 16 H 3.485364 4.166750 3.729226 1.073533 1.824682 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0378508 2.6578342 1.9688400 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7164985242 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000094 0.000000 -0.000003 Rot= 1.000000 -0.000162 0.000000 -0.000001 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690451018 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-02 3.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-03 9.84D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-05 8.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-08 3.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-10 3.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-12 2.34D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278489 -0.000031949 -0.000214583 2 1 0.000052839 -0.000074065 0.000036619 3 6 -0.000466818 0.000145010 -0.001007514 4 1 -0.000051233 0.000018363 -0.000096008 5 1 -0.000075264 0.000101027 -0.000146258 6 6 0.000219904 -0.000085404 0.000006156 7 1 0.000028449 0.000003301 0.000009633 8 1 0.000022827 -0.000023281 0.000004049 9 6 0.000270228 0.000029347 0.000219377 10 1 0.000052452 0.000071078 -0.000035144 11 6 0.000218545 0.000081906 -0.000003599 12 1 0.000022745 0.000022796 -0.000003987 13 1 0.000028146 -0.000003462 -0.000009309 14 6 -0.000472873 -0.000139599 0.001000821 15 1 -0.000076138 -0.000097419 0.000144424 16 1 -0.000052297 -0.000017650 0.000095323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007514 RMS 0.000248993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 75 Maximum DWI gradient std dev = 0.061413590 at pt 193 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30880 NET REACTION COORDINATE UP TO THIS POINT = 10.42282 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011289 0.708392 -1.395923 2 1 0 -0.128353 1.775730 -1.431468 3 6 0 1.134406 0.183221 -1.836375 4 1 0 1.923065 0.789188 -2.240396 5 1 0 1.314512 -0.875362 -1.806143 6 6 0 -1.122814 -0.071114 -0.779961 7 1 0 -1.041814 -1.121848 -1.035100 8 1 0 -2.068364 0.291488 -1.171177 9 6 0 -0.006639 -0.708438 1.395657 10 1 0 -0.156874 -1.774392 1.429404 11 6 0 -1.128086 0.082292 0.770901 12 1 0 -2.080212 -0.270894 1.154722 13 1 0 -1.038634 1.132173 1.026724 14 6 0 1.117814 -0.194383 1.845698 15 1 0 1.308376 0.862424 1.817606 16 1 0 1.897212 -0.808158 2.255858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077020 0.000000 3 C 1.315748 2.072340 0.000000 4 H 2.091542 2.415770 1.073505 0.000000 5 H 2.091638 3.041468 1.074221 1.824730 0.000000 6 C 1.507723 2.196416 2.505142 3.485738 2.764131 7 H 2.142195 3.063899 2.661049 3.727641 2.491493 8 H 2.132903 2.456494 3.272911 4.162023 3.634360 9 C 3.130599 3.765440 3.541620 4.380357 3.467683 10 H 3.764967 4.559470 4.020568 4.936145 3.666333 11 C 2.526916 2.952563 3.453541 4.344783 3.677573 12 H 3.440809 3.832336 4.414368 5.355075 4.544915 13 H 2.674163 2.699163 3.717518 4.423050 4.194356 14 C 3.542246 4.021702 3.701421 4.279253 3.719995 15 H 3.468851 3.668078 3.720639 4.104947 4.018892 16 H 4.380883 4.937182 4.279144 4.771634 4.104133 6 7 8 9 10 6 C 0.000000 7 H 1.084297 0.000000 8 H 1.085631 1.752096 0.000000 9 C 2.526924 2.674150 3.440814 0.000000 10 H 2.952202 2.698650 3.832059 1.077018 0.000000 11 C 1.558440 2.172334 2.167845 1.507719 2.196396 12 H 2.167838 2.568601 2.392952 2.132886 2.456662 13 H 2.172348 3.054789 2.568630 2.142189 3.063947 14 C 3.453939 3.717954 4.414672 1.315744 2.072332 15 H 3.678251 4.195076 4.545455 2.091629 3.041457 16 H 4.345111 4.423424 5.355332 2.091540 2.415762 11 12 13 14 15 11 C 0.000000 12 H 1.085635 0.000000 13 H 1.084296 1.752103 0.000000 14 C 2.505155 3.272716 2.660965 0.000000 15 H 2.764154 3.634055 2.491328 1.074217 0.000000 16 H 3.485746 4.161857 3.727579 1.073505 1.824729 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0744172 2.6150849 1.9530124 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4147108813 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000134 0.000000 -0.000003 Rot= 1.000000 -0.000194 0.000001 -0.000001 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723138. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690606707 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699132. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-02 3.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 9.76D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 8.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-08 3.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-10 3.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-12 2.31D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333587 -0.000034795 -0.000167600 2 1 0.000070715 -0.000102449 0.000035997 3 6 -0.000471517 0.000075787 -0.000814870 4 1 -0.000036706 0.000011214 -0.000079587 5 1 -0.000090092 0.000125389 -0.000124132 6 6 0.000170057 -0.000025823 0.000003196 7 1 0.000016202 0.000002597 0.000002173 8 1 0.000014953 -0.000006661 0.000002683 9 6 0.000326674 0.000031501 0.000171723 10 1 0.000070726 0.000099161 -0.000034710 11 6 0.000168700 0.000023218 -0.000001206 12 1 0.000014837 0.000006341 -0.000002658 13 1 0.000015938 -0.000002708 -0.000001994 14 6 -0.000475438 -0.000070507 0.000809348 15 1 -0.000091083 -0.000121543 0.000122555 16 1 -0.000037552 -0.000010723 0.000079082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814870 RMS 0.000216090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000176 at pt 91 Maximum DWI gradient std dev = 0.089860640 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30875 NET REACTION COORDINATE UP TO THIS POINT = 10.73157 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014546 0.709380 -1.397219 2 1 0 -0.117683 1.778207 -1.413718 3 6 0 1.126955 0.183301 -1.862981 4 1 0 1.914011 0.790096 -2.268813 5 1 0 1.299557 -0.877031 -1.852971 6 6 0 -1.118090 -0.070973 -0.779725 7 1 0 -1.036672 -1.121534 -1.035635 8 1 0 -2.064084 0.291231 -1.170500 9 6 0 -0.003461 -0.709446 1.397057 10 1 0 -0.146193 -1.776942 1.411997 11 6 0 -1.123410 0.082082 0.770718 12 1 0 -2.075985 -0.270722 1.154040 13 1 0 -1.033592 1.131790 1.027315 14 6 0 1.110147 -0.194376 1.872157 15 1 0 1.293111 0.864230 1.864044 16 1 0 1.887917 -0.808941 2.284153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077102 0.000000 3 C 1.315731 2.072362 0.000000 4 H 2.091449 2.415642 1.073479 0.000000 5 H 2.091809 3.041677 1.074335 1.824772 0.000000 6 C 1.507684 2.195957 2.505658 3.486037 2.765249 7 H 2.141973 3.065288 2.658642 3.725801 2.487125 8 H 2.132358 2.461448 3.267094 4.156969 3.625560 9 C 3.133907 3.755253 3.564083 4.400447 3.505513 10 H 3.754907 4.541427 4.023548 4.937863 3.682397 11 C 2.527528 2.942803 3.465654 4.354993 3.697893 12 H 3.440908 3.824454 4.423503 5.362959 4.561142 13 H 2.674956 2.686148 3.731140 4.435040 4.216040 14 C 3.564539 4.024379 3.754221 4.331630 3.791895 15 H 3.506358 3.683670 3.792359 4.179895 4.104660 16 H 4.400832 4.938625 4.331550 4.825672 4.179306 6 7 8 9 10 6 C 0.000000 7 H 1.084342 0.000000 8 H 1.085726 1.752047 0.000000 9 C 2.527534 2.674946 3.440911 0.000000 10 H 2.942543 2.685780 3.824256 1.077099 0.000000 11 C 1.557989 2.172355 2.167242 1.507682 2.195942 12 H 2.167237 2.568799 2.391531 2.132345 2.461572 13 H 2.172366 3.055036 2.568821 2.141969 3.065319 14 C 3.465941 3.731448 4.423721 1.315727 2.072354 15 H 3.698380 4.216549 4.561528 2.091801 3.041666 16 H 4.355230 4.435305 5.363144 2.091447 2.415634 11 12 13 14 15 11 C 0.000000 12 H 1.085729 0.000000 13 H 1.084341 1.752051 0.000000 14 C 2.505668 3.266949 2.658588 0.000000 15 H 2.765265 3.625332 2.487017 1.074331 0.000000 16 H 3.486044 4.156845 3.725762 1.073479 1.824770 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1108683 2.5750462 1.9382580 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1350273612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000174 0.000001 -0.000002 Rot= 1.000000 -0.000225 0.000001 -0.000001 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690739636 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-02 3.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-03 9.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-05 7.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-08 3.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-10 3.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 2.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000378472 -0.000036752 -0.000137100 2 1 0.000086332 -0.000138913 0.000033514 3 6 -0.000476554 0.000024092 -0.000658178 4 1 -0.000024880 0.000004666 -0.000066865 5 1 -0.000103766 0.000159326 -0.000104297 6 6 0.000128173 0.000015680 0.000001236 7 1 0.000007165 0.000004793 -0.000002531 8 1 0.000010657 0.000004306 0.000002676 9 6 0.000372865 0.000032948 0.000140796 10 1 0.000086857 0.000135545 -0.000032363 11 6 0.000126882 -0.000017543 0.000000271 12 1 0.000010540 -0.000004518 -0.000002664 13 1 0.000006910 -0.000004870 0.000002600 14 6 -0.000479048 -0.000018935 0.000653479 15 1 -0.000105059 -0.000155468 0.000102917 16 1 -0.000025548 -0.000004357 0.000066508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658178 RMS 0.000195389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000194 at pt 111 Maximum DWI gradient std dev = 0.129072143 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30875 NET REACTION COORDINATE UP TO THIS POINT = 11.04032 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018874 0.710276 -1.397278 2 1 0 -0.103299 1.780497 -1.393147 3 6 0 1.119063 0.182088 -1.888917 4 1 0 1.905908 0.788614 -2.295504 5 1 0 1.281467 -0.879948 -1.900665 6 6 0 -1.113943 -0.069605 -0.779595 7 1 0 -1.034093 -1.119765 -1.037870 8 1 0 -2.059670 0.294601 -1.169445 9 6 0 0.000811 -0.710378 1.397212 10 1 0 -0.131757 -1.779353 1.391742 11 6 0 -1.119314 0.080656 0.770633 12 1 0 -2.071646 -0.274168 1.152990 13 1 0 -1.031120 1.129982 1.029582 14 6 0 1.102059 -0.193074 1.897961 15 1 0 1.274711 0.867321 1.911380 16 1 0 1.879614 -0.807349 2.310739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077179 0.000000 3 C 1.315716 2.072406 0.000000 4 H 2.091374 2.415573 1.073458 0.000000 5 H 2.091973 3.041894 1.074445 1.824807 0.000000 6 C 1.507654 2.195614 2.506045 3.486261 2.766124 7 H 2.141720 3.066614 2.656160 3.723864 2.482690 8 H 2.131910 2.466844 3.261080 4.151851 3.616275 9 C 3.134926 3.741845 3.584080 4.417299 3.541868 10 H 3.741600 4.519839 4.021757 4.933793 3.694060 11 C 2.528188 2.933205 3.477619 4.365132 3.717841 12 H 3.441406 3.818227 4.431929 5.370527 4.575494 13 H 2.677366 2.674629 3.746923 4.449592 4.239602 14 C 3.584401 4.022345 3.805454 4.381214 3.864394 15 H 3.542458 3.694956 3.864717 4.254702 4.193409 16 H 4.417570 4.934335 4.381157 4.874964 4.254289 6 7 8 9 10 6 C 0.000000 7 H 1.084398 0.000000 8 H 1.085831 1.752013 0.000000 9 C 2.528192 2.677358 3.441409 0.000000 10 H 2.933025 2.674375 3.818090 1.077177 0.000000 11 C 1.557503 2.172316 2.166551 1.507653 2.195604 12 H 2.166547 2.567376 2.391098 2.131901 2.466932 13 H 2.172324 3.055443 2.567392 2.141718 3.066634 14 C 3.477817 3.747133 4.432080 1.315713 2.072399 15 H 3.718177 4.239948 4.575761 2.091967 3.041884 16 H 4.365297 4.449772 5.370655 2.091372 2.415566 11 12 13 14 15 11 C 0.000000 12 H 1.085833 0.000000 13 H 1.084398 1.752016 0.000000 14 C 2.506052 3.260975 2.656127 0.000000 15 H 2.766135 3.616111 2.482622 1.074442 0.000000 16 H 3.486266 4.151761 3.723840 1.073458 1.824806 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1469482 2.5379741 1.9246598 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8800086592 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000209 0.000001 -0.000002 Rot= 1.000000 -0.000250 0.000001 -0.000001 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690856125 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-02 3.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-03 9.55D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-05 7.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.90D-08 3.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-10 3.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-12 2.27D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000409583 -0.000037638 -0.000120042 2 1 0.000098041 -0.000178085 0.000028980 3 6 -0.000478147 -0.000012027 -0.000535874 4 1 -0.000016594 -0.000001939 -0.000057017 5 1 -0.000114378 0.000196888 -0.000086226 6 6 0.000094374 0.000042109 -0.000000443 7 1 0.000001082 0.000010255 -0.000004912 8 1 0.000010415 0.000010133 0.000004267 9 6 0.000405199 0.000033510 0.000123507 10 1 0.000099129 0.000174882 -0.000027928 11 6 0.000093183 -0.000043397 0.000001551 12 1 0.000010318 -0.000010299 -0.000004238 13 1 0.000000806 -0.000010301 0.000004909 14 6 -0.000479820 0.000017056 0.000531704 15 1 -0.000116086 -0.000193267 0.000084991 16 1 -0.000017105 0.000002120 0.000056770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535874 RMS 0.000183883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000276 at pt 15 Maximum DWI gradient std dev = 0.174203599 at pt 281 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30883 NET REACTION COORDINATE UP TO THIS POINT = 11.34915 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024112 0.710983 -1.396290 2 1 0 -0.085759 1.782298 -1.370377 3 6 0 1.110825 0.179898 -1.914050 4 1 0 1.898658 0.785202 -2.320498 5 1 0 1.260744 -0.883575 -1.948650 6 6 0 -1.110318 -0.067253 -0.779543 7 1 0 -1.033729 -1.116820 -1.041455 8 1 0 -2.055153 0.300971 -1.168087 9 6 0 0.006012 -0.711132 1.396313 10 1 0 -0.114123 -1.781315 1.369263 11 6 0 -1.115742 0.078255 0.770619 12 1 0 -2.067219 -0.280606 1.151644 13 1 0 -1.030866 1.127023 1.033179 14 6 0 1.093642 -0.190792 1.922975 15 1 0 1.253674 0.871154 1.959040 16 1 0 1.872197 -0.803842 2.335644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077246 0.000000 3 C 1.315702 2.072458 0.000000 4 H 2.091314 2.415541 1.073440 0.000000 5 H 2.092122 3.042096 1.074545 1.824835 0.000000 6 C 1.507633 2.195369 2.506325 3.486424 2.766789 7 H 2.141447 3.067853 2.653679 3.721899 2.478308 8 H 2.131555 2.472603 3.254925 4.146704 3.606605 9 C 3.133906 3.725612 3.601812 4.431230 3.576711 10 H 3.725445 4.495083 4.015843 4.924696 3.701992 11 C 2.528854 2.923780 3.489324 4.375087 3.737275 12 H 3.442221 3.813443 4.439652 5.377723 4.588108 13 H 2.681117 2.664525 3.764312 4.466106 4.264420 14 C 3.602029 4.016247 3.854928 4.428056 3.936668 15 H 3.577110 3.702605 3.936885 4.328722 4.283592 16 H 4.431416 4.925069 4.428017 4.919900 4.328442 6 7 8 9 10 6 C 0.000000 7 H 1.084461 0.000000 8 H 1.085941 1.751992 0.000000 9 C 2.528858 2.681111 3.442223 0.000000 10 H 2.923659 2.664356 3.813352 1.077244 0.000000 11 C 1.556986 2.172221 2.165797 1.507632 2.195362 12 H 2.165794 2.564574 2.391554 2.131549 2.472664 13 H 2.172227 3.055969 2.564586 2.141446 3.067865 14 C 3.489457 3.764450 4.439753 1.315700 2.072452 15 H 3.737500 4.264648 4.588286 2.092117 3.042088 16 H 4.375197 4.466224 5.377808 2.091312 2.415536 11 12 13 14 15 11 C 0.000000 12 H 1.085943 0.000000 13 H 1.084460 1.751994 0.000000 14 C 2.506330 3.254853 2.653659 0.000000 15 H 2.766796 3.606491 2.478267 1.074542 0.000000 16 H 3.486428 4.146641 3.721885 1.073440 1.824833 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1827730 2.5037337 1.9121277 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6490461033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000238 0.000001 -0.000002 Rot= 1.000000 -0.000269 0.000001 -0.000001 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722928. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690960836 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698846. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 3.79D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-03 9.42D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-05 7.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.81D-08 3.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.09D-10 3.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-12 2.26D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000427027 -0.000038122 -0.000112339 2 1 0.000105051 -0.000214069 0.000022583 3 6 -0.000475065 -0.000035118 -0.000443199 4 1 -0.000011653 -0.000008321 -0.000049397 5 1 -0.000120779 0.000231713 -0.000069521 6 6 0.000068441 0.000057277 -0.000002090 7 1 -0.000002631 0.000017526 -0.000005672 8 1 0.000013086 0.000012190 0.000006836 9 6 0.000423705 0.000033830 0.000115699 10 1 0.000106664 0.000211205 -0.000021608 11 6 0.000067359 -0.000058152 0.000002885 12 1 0.000013021 -0.000012355 -0.000006769 13 1 -0.000002946 -0.000017544 0.000005629 14 6 -0.000476339 0.000040012 0.000439345 15 1 -0.000122911 -0.000228501 0.000068393 16 1 -0.000012027 0.000008429 0.000049224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476339 RMS 0.000177769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000333 at pt 19 Maximum DWI gradient std dev = 0.218561057 at pt 277 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30892 NET REACTION COORDINATE UP TO THIS POINT = 11.65807 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030069 0.711422 -1.394512 2 1 0 -0.065714 1.783361 -1.346077 3 6 0 1.102306 0.177072 -1.938406 4 1 0 1.892065 0.780382 -2.344040 5 1 0 1.237924 -0.887379 -1.996542 6 6 0 -1.107103 -0.064191 -0.779541 7 1 0 -1.035101 -1.113003 -1.046005 8 1 0 -2.050534 0.309598 -1.166490 9 6 0 0.011951 -0.711628 1.394616 10 1 0 -0.093948 -1.782570 1.345231 11 6 0 -1.112577 0.075152 0.770649 12 1 0 -2.062700 -0.289295 1.150068 13 1 0 -1.032348 1.123211 1.037724 14 6 0 1.084958 -0.187874 1.947226 15 1 0 1.230537 0.875188 2.006635 16 1 0 1.865464 -0.798941 2.359112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077299 0.000000 3 C 1.315692 2.072508 0.000000 4 H 2.091265 2.415532 1.073425 0.000000 5 H 2.092252 3.042273 1.074629 1.824851 0.000000 6 C 1.507622 2.195200 2.506524 3.486541 2.767287 7 H 2.141161 3.068986 2.651260 3.719960 2.474079 8 H 2.131282 2.478656 3.248664 4.141539 3.596623 9 C 3.131236 3.707074 3.617693 4.442800 3.610242 10 H 3.706963 4.467639 4.006682 4.911588 3.707115 11 C 2.529506 2.914520 3.500725 4.384805 3.756151 12 H 3.443255 3.809802 4.446733 5.384530 4.599237 13 H 2.685902 2.655689 3.782760 4.483977 4.289915 14 C 3.617837 4.006951 3.902772 4.472573 4.008243 15 H 3.610505 3.707522 4.008386 4.401702 4.374028 16 H 4.442923 4.911838 4.472547 4.961311 4.401517 6 7 8 9 10 6 C 0.000000 7 H 1.084524 0.000000 8 H 1.086053 1.751975 0.000000 9 C 2.529509 2.685898 3.443257 0.000000 10 H 2.914441 2.655579 3.809743 1.077297 0.000000 11 C 1.556449 2.172083 2.165003 1.507622 2.195195 12 H 2.165001 2.560701 2.392752 2.131278 2.478698 13 H 2.172087 3.056564 2.560709 2.141160 3.068993 14 C 3.500812 3.782849 4.446799 1.315690 2.072504 15 H 3.756297 4.290061 4.599352 2.092248 3.042267 16 H 4.384877 4.484052 5.384586 2.091264 2.415528 11 12 13 14 15 11 C 0.000000 12 H 1.086054 0.000000 13 H 1.084524 1.751976 0.000000 14 C 2.506528 3.248615 2.651250 0.000000 15 H 2.767292 3.596545 2.474056 1.074627 0.000000 16 H 3.486543 4.141497 3.719952 1.073425 1.824850 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2187450 2.4719172 1.9004576 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4391616031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000260 0.000001 -0.000002 Rot= 1.000000 -0.000281 0.000001 -0.000001 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691056854 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-02 3.78D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-03 9.28D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-05 7.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-08 3.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-10 3.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-12 2.25D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000433945 -0.000038990 -0.000110620 2 1 0.000107722 -0.000243546 0.000014719 3 6 -0.000468447 -0.000048030 -0.000373256 4 1 -0.000009145 -0.000013860 -0.000043557 5 1 -0.000123044 0.000260247 -0.000053865 6 6 0.000049517 0.000064814 -0.000003596 7 1 -0.000004667 0.000024717 -0.000005488 8 1 0.000016947 0.000012018 0.000009526 9 6 0.000431471 0.000034645 0.000113938 10 1 0.000109759 0.000241088 -0.000013804 11 6 0.000048535 -0.000065408 0.000004158 12 1 0.000016915 -0.000012206 -0.000009414 13 1 -0.000005020 -0.000024708 0.000005428 14 6 -0.000469554 0.000052787 0.000369584 15 1 -0.000125531 -0.000257500 0.000052817 16 1 -0.000009403 0.000013933 0.000043429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469554 RMS 0.000174134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000377 at pt 21 Maximum DWI gradient std dev = 0.257871194 at pt 273 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30898 NET REACTION COORDINATE UP TO THIS POINT = 11.96705 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036579 0.711546 -1.392189 2 1 0 -0.043739 1.783511 -1.320815 3 6 0 1.093541 0.173905 -1.962103 4 1 0 1.885914 0.774613 -2.366461 5 1 0 1.213460 -0.890926 -2.044139 6 6 0 -1.104173 -0.060656 -0.779563 7 1 0 -1.037746 -1.108576 -1.051183 8 1 0 -2.045796 0.319814 -1.164709 9 6 0 0.018459 -0.711815 1.392368 10 1 0 -0.071812 -1.782935 1.320220 11 6 0 -1.109697 0.071582 0.770699 12 1 0 -2.058068 -0.299568 1.148313 13 1 0 -1.035103 1.118806 1.042885 14 6 0 1.076036 -0.184614 1.970827 15 1 0 1.205750 0.878982 2.053956 16 1 0 1.859192 -0.793098 2.381468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077336 0.000000 3 C 1.315685 2.072555 0.000000 4 H 2.091226 2.415535 1.073411 0.000000 5 H 2.092368 3.042427 1.074699 1.824858 0.000000 6 C 1.507621 2.195091 2.506664 3.486623 2.767657 7 H 2.140865 3.070003 2.648947 3.718084 2.470074 8 H 2.131076 2.484956 3.242308 4.136350 3.586369 9 C 3.127306 3.686717 3.632186 4.452600 3.642759 10 H 3.686644 4.437948 3.995112 4.895443 3.710326 11 C 2.530135 2.905408 3.511828 4.394281 3.774493 12 H 3.444422 3.807010 4.453258 5.390964 4.609160 13 H 2.691458 2.647964 3.801831 4.502716 4.315643 14 C 3.632279 3.995287 3.949276 4.515317 4.078936 15 H 3.642927 3.710590 4.079027 4.473657 4.463970 16 H 4.452680 4.895606 4.515299 5.000126 4.473538 6 7 8 9 10 6 C 0.000000 7 H 1.084586 0.000000 8 H 1.086163 1.751957 0.000000 9 C 2.530137 2.691456 3.444424 0.000000 10 H 2.905357 2.647894 3.806973 1.077335 0.000000 11 C 1.555901 2.171913 2.164187 1.507621 2.195088 12 H 2.164185 2.556039 2.394547 2.131074 2.484983 13 H 2.171915 3.057182 2.556044 2.140865 3.070007 14 C 3.511883 3.801885 4.453299 1.315684 2.072552 15 H 3.774585 4.315734 4.609233 2.092366 3.042422 16 H 4.394327 4.502763 5.391000 2.091225 2.415532 11 12 13 14 15 11 C 0.000000 12 H 1.086164 0.000000 13 H 1.084586 1.751957 0.000000 14 C 2.506666 3.242276 2.648941 0.000000 15 H 2.767660 3.586318 2.470061 1.074697 0.000000 16 H 3.486625 4.136323 3.718080 1.073411 1.824857 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2553763 2.4420378 1.8894168 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2465165250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000277 0.000001 -0.000002 Rot= 1.000000 -0.000288 0.000001 -0.000001 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691146055 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-02 3.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-03 9.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-05 7.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.63D-08 3.71D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-10 3.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-12 2.24D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.84D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000434037 -0.000040602 -0.000112701 2 1 0.000107006 -0.000266092 0.000005793 3 6 -0.000459929 -0.000053530 -0.000318920 4 1 -0.000008092 -0.000018197 -0.000039100 5 1 -0.000121973 0.000281980 -0.000038960 6 6 0.000036177 0.000067490 -0.000004814 7 1 -0.000005608 0.000030679 -0.000004825 8 1 0.000020748 0.000010750 0.000011789 9 6 0.000432191 0.000036272 0.000116003 10 1 0.000109350 0.000264025 -0.000004929 11 6 0.000035281 -0.000067901 0.000005209 12 1 0.000020746 -0.000010968 -0.000011636 13 1 -0.000005993 -0.000030651 0.000004761 14 6 -0.000460967 0.000058157 0.000315357 15 1 -0.000124716 -0.000279671 0.000037974 16 1 -0.000008258 0.000018258 0.000038999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460967 RMS 0.000171380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.291298650 at pt 270 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30902 NET REACTION COORDINATE UP TO THIS POINT = 12.27607 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043516 0.711323 -1.389519 2 1 0 -0.020275 1.782635 -1.295022 3 6 0 1.084544 0.170616 -1.985275 4 1 0 1.880022 0.768240 -2.388068 5 1 0 1.187685 -0.893908 -2.091349 6 6 0 -1.101421 -0.056829 -0.779591 7 1 0 -1.041295 -1.103742 -1.056739 8 1 0 -2.040917 0.331102 -1.162784 9 6 0 0.025406 -0.711660 1.389769 10 1 0 -0.048161 -1.782291 1.294666 11 6 0 -1.106993 0.067724 0.770752 12 1 0 -2.053298 -0.310909 1.146418 13 1 0 -1.038759 1.114003 1.048414 14 6 0 1.066888 -0.181232 1.993909 15 1 0 1.179643 0.882224 2.100906 16 1 0 1.853190 -0.786659 2.403017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077362 0.000000 3 C 1.315685 2.072601 0.000000 4 H 2.091194 2.415548 1.073397 0.000000 5 H 2.092475 3.042562 1.074756 1.824858 0.000000 6 C 1.507630 2.195034 2.506760 3.486680 2.767926 7 H 2.140565 3.070901 2.646764 3.716294 2.466333 8 H 2.130924 2.491472 3.235854 4.131122 3.575857 9 C 3.122443 3.664928 3.645697 4.461138 3.674546 10 H 3.664882 4.406354 3.981818 4.877050 3.712363 11 C 2.530743 2.896429 3.522656 4.403535 3.792348 12 H 3.445659 3.804831 4.459307 5.397051 4.618116 13 H 2.697589 2.641226 3.821212 4.521973 4.341299 14 C 3.645755 3.981930 3.994748 4.556797 4.148715 15 H 3.674651 3.712529 4.148771 4.544712 4.552990 16 H 4.461188 4.877155 4.556786 5.037155 4.544637 6 7 8 9 10 6 C 0.000000 7 H 1.084645 0.000000 8 H 1.086269 1.751933 0.000000 9 C 2.530744 2.697588 3.445660 0.000000 10 H 2.896397 2.641183 3.804808 1.077361 0.000000 11 C 1.555349 2.171721 2.163364 1.507630 2.195032 12 H 2.163363 2.550811 2.396820 2.130923 2.491489 13 H 2.171723 3.057789 2.550815 2.140565 3.070903 14 C 3.522690 3.821245 4.459333 1.315685 2.072599 15 H 3.792405 4.341353 4.618162 2.092474 3.042559 16 H 4.403564 4.522001 5.397073 2.091194 2.415545 11 12 13 14 15 11 C 0.000000 12 H 1.086269 0.000000 13 H 1.084644 1.751933 0.000000 14 C 2.506761 3.235834 2.646761 0.000000 15 H 2.767928 3.575824 2.466326 1.074755 0.000000 16 H 3.486680 4.131105 3.716293 1.073397 1.824858 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2931550 2.4136614 1.8788010 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0675352547 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000290 0.000001 -0.000002 Rot= 1.000000 -0.000292 0.000001 -0.000001 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691229463 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-02 3.75D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-03 8.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-05 7.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-08 3.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-12 2.20D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D-15 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000429951 -0.000042877 -0.000117317 2 1 0.000103837 -0.000282790 -0.000003890 3 6 -0.000450442 -0.000053921 -0.000274114 4 1 -0.000007796 -0.000021329 -0.000035622 5 1 -0.000118441 0.000297972 -0.000024502 6 6 0.000026843 0.000067088 -0.000005699 7 1 -0.000005858 0.000035111 -0.000003933 8 1 0.000023933 0.000009002 0.000013450 9 6 0.000428542 0.000038601 0.000120605 10 1 0.000106381 0.000281061 0.000004708 11 6 0.000026022 -0.000067378 0.000005980 12 1 0.000023959 -0.000009246 -0.000013266 13 1 -0.000006263 -0.000035070 0.000003872 14 6 -0.000451430 0.000058424 0.000270625 15 1 -0.000121345 -0.000296038 0.000023568 16 1 -0.000007893 0.000021390 0.000035536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451430 RMS 0.000168775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000442 at pt 23 Maximum DWI gradient std dev = 0.320195137 at pt 268 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30904 NET REACTION COORDINATE UP TO THIS POINT = 12.58511 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050789 0.710737 -1.386650 2 1 0 0.004363 1.780665 -1.269009 3 6 0 1.075320 0.167358 -2.008036 4 1 0 1.874245 0.761507 -2.409108 5 1 0 1.160831 -0.896112 -2.138129 6 6 0 -1.098765 -0.052837 -0.779616 7 1 0 -1.045472 -1.098643 -1.062494 8 1 0 -2.035879 0.343091 -1.160744 9 6 0 0.032698 -0.711147 1.386968 10 1 0 -0.023315 -1.780566 1.268883 11 6 0 -1.104383 0.063703 0.770799 12 1 0 -2.048371 -0.322951 1.144413 13 1 0 -1.043042 1.108943 1.054138 14 6 0 1.057516 -0.177878 2.016585 15 1 0 1.152448 0.884699 2.147436 16 1 0 1.847312 -0.779863 2.424005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077377 0.000000 3 C 1.315693 2.072648 0.000000 4 H 2.091170 2.415568 1.073384 0.000000 5 H 2.092577 3.042684 1.074804 1.824854 0.000000 6 C 1.507650 2.195023 2.506820 3.486716 2.768112 7 H 2.140262 3.071680 2.644724 3.714603 2.462880 8 H 2.130817 2.498185 3.229295 4.125840 3.565089 9 C 3.116895 3.641997 3.658535 4.468802 3.705833 10 H 3.641969 4.373103 3.967317 4.857004 3.713784 11 C 2.531336 2.887576 3.533239 4.412592 3.809764 12 H 3.446920 3.803094 4.464950 5.402821 4.626291 13 H 2.704159 2.635390 3.840696 4.541513 4.366677 14 C 3.658571 3.967386 4.039441 4.597418 4.217604 15 H 3.705898 3.713887 4.217639 4.615004 4.640843 16 H 4.468833 4.857069 4.597411 5.073019 4.614958 6 7 8 9 10 6 C 0.000000 7 H 1.084698 0.000000 8 H 1.086370 1.751901 0.000000 9 C 2.531336 2.704158 3.446921 0.000000 10 H 2.887557 2.635364 3.803080 1.077376 0.000000 11 C 1.554799 2.171517 2.162545 1.507650 2.195022 12 H 2.162545 2.545181 2.399482 2.130816 2.498196 13 H 2.171518 3.058361 2.545183 2.140262 3.071680 14 C 3.533260 3.840716 4.464966 1.315692 2.072647 15 H 3.809799 4.366709 4.626318 2.092576 3.042682 16 H 4.412609 4.541530 5.402834 2.091170 2.415566 11 12 13 14 15 11 C 0.000000 12 H 1.086371 0.000000 13 H 1.084698 1.751901 0.000000 14 C 2.506821 3.229282 2.644723 0.000000 15 H 2.768113 3.565069 2.462877 1.074804 0.000000 16 H 3.486717 4.125829 3.714602 1.073384 1.824853 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3324904 2.3864521 1.8684521 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8993455805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000300 0.000002 -0.000001 Rot= 1.000000 -0.000293 0.000001 -0.000001 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691307494 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-02 3.73D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-03 8.77D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-05 7.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.45D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-12 2.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000423047 -0.000045488 -0.000123779 2 1 0.000098865 -0.000294999 -0.000014152 3 6 -0.000440080 -0.000050877 -0.000234139 4 1 -0.000007847 -0.000023428 -0.000032744 5 1 -0.000113081 0.000309582 -0.000010192 6 6 0.000020139 0.000064597 -0.000006292 7 1 -0.000005654 0.000038156 -0.000002921 8 1 0.000026380 0.000007028 0.000014543 9 6 0.000421921 0.000041291 0.000127041 10 1 0.000101525 0.000293547 0.000014924 11 6 0.000019386 -0.000064807 0.000006492 12 1 0.000026430 -0.000007294 -0.000014335 13 1 -0.000006071 -0.000038110 0.000002865 14 6 -0.000441000 0.000055257 0.000230714 15 1 -0.000116069 -0.000307950 0.000009309 16 1 -0.000007892 0.000023493 0.000032666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441000 RMS 0.000165982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000467 at pt 23 Maximum DWI gradient std dev = 0.350495069 at pt 178 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30904 NET REACTION COORDINATE UP TO THIS POINT = 12.89415 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058334 0.709781 -1.383690 2 1 0 0.029948 1.777561 -1.243003 3 6 0 1.065871 0.164233 -2.030476 4 1 0 1.868481 0.754580 -2.429769 5 1 0 1.133060 -0.897402 -2.184452 6 6 0 -1.096143 -0.048769 -0.779629 7 1 0 -1.050080 -1.093379 -1.068327 8 1 0 -2.030666 0.355521 -1.158611 9 6 0 0.040270 -0.710266 1.384075 10 1 0 0.002495 -1.777717 1.243103 11 6 0 -1.101806 0.059607 0.770834 12 1 0 -2.043268 -0.335435 1.142318 13 1 0 -1.047755 1.103723 1.059934 14 6 0 1.047920 -0.174657 2.038942 15 1 0 1.124329 0.886267 2.193514 16 1 0 1.841451 -0.772874 2.444615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077383 0.000000 3 C 1.315708 2.072698 0.000000 4 H 2.091153 2.415597 1.073371 0.000000 5 H 2.092676 3.042796 1.074845 1.824847 0.000000 6 C 1.507682 2.195058 2.506850 3.486736 2.768222 7 H 2.139958 3.072339 2.642834 3.713014 2.459725 8 H 2.130746 2.505084 3.222620 4.120490 3.554058 9 C 3.110849 3.618139 3.670936 4.475884 3.736790 10 H 3.618122 4.338373 3.951995 4.835744 3.715006 11 C 2.531921 2.878850 3.543602 4.421476 3.826776 12 H 3.448177 3.801675 4.470240 5.408301 4.633818 13 H 2.711074 2.630403 3.860141 4.561179 4.391639 14 C 3.670957 3.952036 4.083545 4.637476 4.285635 15 H 3.736828 3.715068 4.285656 4.684640 4.727382 16 H 4.475902 4.835783 4.637472 5.108177 4.684612 6 7 8 9 10 6 C 0.000000 7 H 1.084748 0.000000 8 H 1.086467 1.751859 0.000000 9 C 2.531922 2.711073 3.448177 0.000000 10 H 2.878838 2.630388 3.801667 1.077382 0.000000 11 C 1.554257 2.171305 2.161736 1.507682 2.195057 12 H 2.161736 2.539262 2.402468 2.130746 2.505091 13 H 2.171306 3.058882 2.539264 2.139958 3.072340 14 C 3.543614 3.860152 4.470249 1.315707 2.072698 15 H 3.826796 4.391658 4.633834 2.092675 3.042795 16 H 4.421486 4.561189 5.408309 2.091153 2.415596 11 12 13 14 15 11 C 0.000000 12 H 1.086467 0.000000 13 H 1.084748 1.751859 0.000000 14 C 2.506850 3.222613 2.642833 0.000000 15 H 2.768223 3.554045 2.459723 1.074844 0.000000 16 H 3.486736 4.120483 3.713014 1.073371 1.824847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3737131 2.3601635 1.8582542 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7397565683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000308 0.000002 -0.000001 Rot= 1.000000 -0.000292 0.000001 -0.000001 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691380093 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 3.70D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 8.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-05 7.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.35D-08 3.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-10 3.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-12 1.96D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.35D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000413758 -0.000048030 -0.000131736 2 1 0.000092456 -0.000303776 -0.000024910 3 6 -0.000428410 -0.000045491 -0.000195498 4 1 -0.000008017 -0.000024681 -0.000030145 5 1 -0.000106251 0.000317878 0.000004238 6 6 0.000015019 0.000060479 -0.000006657 7 1 -0.000005127 0.000040059 -0.000001823 8 1 0.000028126 0.000004898 0.000015155 9 6 0.000412800 0.000043934 0.000134953 10 1 0.000095168 0.000302548 0.000025632 11 6 0.000014334 -0.000060631 0.000006800 12 1 0.000028200 -0.000005179 -0.000014931 13 1 -0.000005547 -0.000040013 0.000001774 14 6 -0.000429226 0.000049742 0.000192145 15 1 -0.000109260 -0.000316489 -0.000005068 16 1 -0.000008024 0.000024751 0.000030072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429226 RMS 0.000162815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000489 at pt 19 Maximum DWI gradient std dev = 0.373570746 at pt 352 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30905 NET REACTION COORDINATE UP TO THIS POINT = 13.20320 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066102 0.708452 -1.380726 2 1 0 0.056308 1.773302 -1.217183 3 6 0 1.056198 0.161317 -2.052664 4 1 0 1.862650 0.747578 -2.450196 5 1 0 1.104495 -0.897683 -2.230296 6 6 0 -1.093509 -0.044689 -0.779626 7 1 0 -1.054972 -1.088024 -1.074148 8 1 0 -2.025266 0.368200 -1.156403 9 6 0 0.048071 -0.709014 1.381177 10 1 0 0.029094 -1.773721 1.217507 11 6 0 -1.099214 0.055500 0.770854 12 1 0 -2.037979 -0.348167 1.140151 13 1 0 -1.052750 1.098416 1.065716 14 6 0 1.038099 -0.171643 2.061047 15 1 0 1.095406 0.886834 2.239114 16 1 0 1.835527 -0.765813 2.464993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.315730 2.072753 0.000000 4 H 2.091144 2.415637 1.073360 0.000000 5 H 2.092773 3.042903 1.074879 1.824840 0.000000 6 C 1.507726 2.195137 2.506851 3.486742 2.768260 7 H 2.139655 3.072880 2.641095 3.711532 2.456870 8 H 2.130706 2.512162 3.215820 4.115060 3.542754 9 C 3.104455 3.593527 3.683077 4.482609 3.767541 10 H 3.593517 4.302305 3.936156 4.813618 3.716352 11 C 2.532509 2.870255 3.553765 4.430212 3.843409 12 H 3.449409 3.800487 4.475218 5.413517 4.640801 13 H 2.718268 2.626234 3.879447 4.580860 4.416085 14 C 3.683090 3.936181 4.127203 4.677197 4.352835 15 H 3.767563 3.716388 4.352846 4.753703 4.812506 16 H 4.482619 4.813641 4.677194 5.142973 4.753687 6 7 8 9 10 6 C 0.000000 7 H 1.084793 0.000000 8 H 1.086558 1.751805 0.000000 9 C 2.532509 2.718267 3.449410 0.000000 10 H 2.870249 2.626226 3.800482 1.077381 0.000000 11 C 1.553724 2.171091 2.160942 1.507726 2.195137 12 H 2.160942 2.533143 2.405724 2.130706 2.512166 13 H 2.171092 3.059337 2.533144 2.139655 3.072880 14 C 3.553772 3.879453 4.475223 1.315730 2.072753 15 H 3.843420 4.416096 4.640810 2.092772 3.042902 16 H 4.430217 4.580865 5.413522 2.091144 2.415637 11 12 13 14 15 11 C 0.000000 12 H 1.086558 0.000000 13 H 1.084793 1.751806 0.000000 14 C 2.506851 3.215816 2.641095 0.000000 15 H 2.768260 3.542747 2.456869 1.074879 0.000000 16 H 3.486742 4.115056 3.711532 1.073360 1.824839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4170990 2.3346110 1.8481199 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5870478057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000315 0.000002 -0.000001 Rot= 1.000000 -0.000290 0.000001 -0.000001 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722793. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691446825 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 3.67D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-03 8.37D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-08 3.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 1.91D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 4.58D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000402002 -0.000050103 -0.000141029 2 1 0.000084777 -0.000309725 -0.000036122 3 6 -0.000414765 -0.000038431 -0.000155592 4 1 -0.000008171 -0.000025210 -0.000027570 5 1 -0.000098107 0.000323485 0.000019003 6 6 0.000010744 0.000054885 -0.000006856 7 1 -0.000004341 0.000041005 -0.000000645 8 1 0.000029220 0.000002609 0.000015359 9 6 0.000401126 0.000046129 0.000144176 10 1 0.000087491 0.000308683 0.000036787 11 6 0.000010130 -0.000054990 0.000006954 12 1 0.000029316 -0.000002900 -0.000015125 13 1 -0.000004756 -0.000040963 0.000000605 14 6 -0.000415432 0.000042538 0.000152329 15 1 -0.000101088 -0.000322297 -0.000019773 16 1 -0.000008148 0.000025284 0.000027499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415432 RMS 0.000159154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.403345507 at pt 262 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30905 NET REACTION COORDINATE UP TO THIS POINT = 13.51224 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074052 0.706751 -1.377831 2 1 0 0.083296 1.767883 -1.191705 3 6 0 1.046300 0.158667 -2.074656 4 1 0 1.856685 0.740601 -2.470514 5 1 0 1.075240 -0.896890 -2.275635 6 6 0 -1.090821 -0.040650 -0.779606 7 1 0 -1.060023 -1.082643 -1.079885 8 1 0 -2.019670 0.380967 -1.154139 9 6 0 0.056058 -0.707392 1.378349 10 1 0 0.056332 -1.768570 1.192254 11 6 0 -1.096568 0.051434 0.770855 12 1 0 -2.032494 -0.360990 1.137931 13 1 0 -1.057901 1.093085 1.071412 14 6 0 1.028052 -0.168894 2.082957 15 1 0 1.065786 0.886332 2.284210 16 1 0 1.829469 -0.758775 2.485261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077372 0.000000 3 C 1.315761 2.072814 0.000000 4 H 2.091144 2.415692 1.073348 0.000000 5 H 2.092867 3.043004 1.074909 1.824832 0.000000 6 C 1.507784 2.195261 2.506824 3.486734 2.768225 7 H 2.139353 3.073302 2.639510 3.710156 2.454317 8 H 2.130691 2.519408 3.208884 4.109539 3.531167 9 C 3.097847 3.568320 3.695115 4.489174 3.798189 10 H 3.568314 4.265031 3.920073 4.790937 3.718098 11 C 2.533110 2.861804 3.563750 4.438821 3.859686 12 H 3.450604 3.799457 4.479925 5.418495 4.647326 13 H 2.725687 2.622858 3.898531 4.600467 4.439935 14 C 3.695122 3.920087 4.170536 4.716769 4.419223 15 H 3.798201 3.718118 4.419229 4.822256 4.896137 16 H 4.489180 4.790950 4.716767 5.177700 4.822248 6 7 8 9 10 6 C 0.000000 7 H 1.084834 0.000000 8 H 1.086644 1.751739 0.000000 9 C 2.533110 2.725686 3.450604 0.000000 10 H 2.861800 2.622854 3.799454 1.077372 0.000000 11 C 1.553205 2.170878 2.160165 1.507784 2.195261 12 H 2.160165 2.526894 2.409201 2.130691 2.519410 13 H 2.170878 3.059719 2.526894 2.139353 3.073302 14 C 3.563754 3.898534 4.479927 1.315760 2.072813 15 H 3.859692 4.439940 4.647330 2.092867 3.043004 16 H 4.438824 4.600470 5.418498 2.091143 2.415692 11 12 13 14 15 11 C 0.000000 12 H 1.086644 0.000000 13 H 1.084834 1.751739 0.000000 14 C 2.506824 3.208882 2.639510 0.000000 15 H 2.768226 3.531163 2.454317 1.074909 0.000000 16 H 3.486735 4.109536 3.710156 1.073348 1.824831 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4628999 2.3096423 1.8379771 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4397267781 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000322 0.000002 -0.000001 Rot= 1.000000 -0.000287 0.000001 -0.000001 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691506929 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 3.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-03 8.17D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 6.83D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-08 3.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-12 1.88D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.47D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000387472 -0.000051342 -0.000151573 2 1 0.000075895 -0.000313020 -0.000047726 3 6 -0.000398421 -0.000030105 -0.000112454 4 1 -0.000008205 -0.000025059 -0.000024816 5 1 -0.000088693 0.000326605 0.000034227 6 6 0.000006800 0.000047822 -0.000006933 7 1 -0.000003332 0.000041074 0.000000609 8 1 0.000029656 0.000000152 0.000015188 9 6 0.000386610 0.000047517 0.000154624 10 1 0.000078569 0.000312140 0.000048325 11 6 0.000006264 -0.000047887 0.000006993 12 1 0.000029774 -0.000000446 -0.000014950 13 1 -0.000003735 -0.000041040 -0.000000640 14 6 -0.000398892 0.000034044 0.000109305 15 1 -0.000091605 -0.000325589 -0.000034927 16 1 -0.000008159 0.000025136 0.000024747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398892 RMS 0.000154932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 15 Maximum DWI gradient std dev = 0.439500342 at pt 260 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30904 NET REACTION COORDINATE UP TO THIS POINT = 13.82129 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082144 0.704686 -1.375082 2 1 0 0.110766 1.761315 -1.166732 3 6 0 1.036177 0.156336 -2.096508 4 1 0 1.850518 0.733745 -2.490845 5 1 0 1.045398 -0.894973 -2.320444 6 6 0 -1.088040 -0.036705 -0.779567 7 1 0 -1.065110 -1.077303 -1.085468 8 1 0 -2.013873 0.393666 -1.151839 9 6 0 0.064190 -0.705407 1.375666 10 1 0 0.084061 -1.762275 1.167506 11 6 0 -1.093827 0.047461 0.770839 12 1 0 -2.026805 -0.373746 1.135675 13 1 0 -1.063086 1.087795 1.076954 14 6 0 1.017779 -0.166462 2.104727 15 1 0 1.035571 0.884713 2.328773 16 1 0 1.823207 -0.751856 2.505542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077355 0.000000 3 C 1.315797 2.072879 0.000000 4 H 2.091152 2.415764 1.073337 0.000000 5 H 2.092959 3.043100 1.074934 1.824823 0.000000 6 C 1.507856 2.195429 2.506770 3.486716 2.768119 7 H 2.139054 3.073604 2.638082 3.708890 2.452071 8 H 2.130694 2.526812 3.201801 4.103913 3.519285 9 C 3.091165 3.542693 3.707203 4.495779 3.828829 10 H 3.542690 4.226709 3.904021 4.768020 3.720507 11 C 2.533738 2.853510 3.573577 4.447329 3.875628 12 H 3.451751 3.798523 4.484402 5.423267 4.653480 13 H 2.733277 2.620245 3.917318 4.619916 4.463114 14 C 3.707207 3.904028 4.213658 4.756375 4.484821 15 H 3.828835 3.720517 4.484825 4.890363 4.978212 16 H 4.495782 4.768027 4.756374 5.212642 4.890359 6 7 8 9 10 6 C 0.000000 7 H 1.084871 0.000000 8 H 1.086725 1.751658 0.000000 9 C 2.533738 2.733277 3.451751 0.000000 10 H 2.853508 2.620243 3.798522 1.077355 0.000000 11 C 1.552700 2.170667 2.159405 1.507856 2.195429 12 H 2.159405 2.520581 2.412843 2.130694 2.526813 13 H 2.170667 3.060020 2.520581 2.139054 3.073604 14 C 3.573579 3.917320 4.484403 1.315797 2.072879 15 H 3.875631 4.463116 4.653482 2.092959 3.043100 16 H 4.447330 4.619918 5.423268 2.091152 2.415763 11 12 13 14 15 11 C 0.000000 12 H 1.086725 0.000000 13 H 1.084871 1.751658 0.000000 14 C 2.506771 3.201800 2.638082 0.000000 15 H 2.768119 3.519283 2.452071 1.074934 0.000000 16 H 3.486716 4.103912 3.708890 1.073337 1.824822 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5113736 2.2851125 1.8277573 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2963075180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000328 0.000002 -0.000001 Rot= 1.000000 -0.000284 0.000001 -0.000001 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691559376 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 3.60D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-03 8.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-05 6.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-08 3.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-12 1.84D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.47D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000369813 -0.000051451 -0.000163242 2 1 0.000065857 -0.000313457 -0.000059583 3 6 -0.000378684 -0.000020804 -0.000064549 4 1 -0.000008018 -0.000024204 -0.000021712 5 1 -0.000078022 0.000327057 0.000049914 6 6 0.000002808 0.000039289 -0.000006916 7 1 -0.000002141 0.000040244 0.000001920 8 1 0.000029364 -0.000002448 0.000014639 9 6 0.000368914 0.000047804 0.000166166 10 1 0.000068453 0.000312723 0.000060107 11 6 0.000002362 -0.000039314 0.000006941 12 1 0.000029503 0.000002157 -0.000014403 13 1 -0.000002524 -0.000040221 -0.000001940 14 6 -0.000378906 0.000024544 0.000061546 15 1 -0.000080826 -0.000326199 -0.000050534 16 1 -0.000007954 0.000024280 0.000021646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378906 RMS 0.000150149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000493 at pt 17 Maximum DWI gradient std dev = 0.486913205 at pt 258 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30904 NET REACTION COORDINATE UP TO THIS POINT = 14.13033 # OF POINTS ALONG THE PATH = 46 # 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 0.090331 0.702269 -1.372565 2 1 0 0.138550 1.753632 -1.142449 3 6 0 1.025828 0.154383 -2.118288 4 1 0 1.844067 0.727125 -2.511331 5 1 0 1.015087 -0.891895 -2.364691 6 6 0 -1.085119 -0.032913 -0.779509 7 1 0 -1.070089 -1.072085 -1.090814 8 1 0 -2.007871 0.406116 -1.149528 9 6 0 0.072420 -0.703071 1.373216 10 1 0 0.112112 -1.754867 1.143449 11 6 0 -1.090943 0.043641 0.770803 12 1 0 -2.020909 -0.386256 1.133412 13 1 0 -1.068160 1.082627 1.082260 14 6 0 1.007276 -0.164406 2.126422 15 1 0 1.004878 0.881936 2.372774 16 1 0 1.816658 -0.745172 2.525975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077331 0.000000 3 C 1.315841 2.072949 0.000000 4 H 2.091171 2.415852 1.073327 0.000000 5 H 2.093047 3.043189 1.074955 1.824812 0.000000 6 C 1.507943 2.195640 2.506693 3.486689 2.767944 7 H 2.138760 3.073785 2.636816 3.707740 2.450140 8 H 2.130705 2.534358 3.194557 4.098168 3.507097 9 C 3.084577 3.516864 3.719517 4.502654 3.859562 10 H 3.516862 4.187552 3.888321 4.745247 3.723860 11 C 2.534409 2.845392 3.583271 4.455765 3.891261 12 H 3.452846 3.797621 4.488703 5.427873 4.659363 13 H 2.740974 2.618344 3.935725 4.639110 4.485546 14 C 3.719519 3.888324 4.256704 4.796227 4.549658 15 H 3.859565 3.723865 4.549660 4.958092 5.058671 16 H 4.502656 4.745250 4.796226 5.248129 4.958090 6 7 8 9 10 6 C 0.000000 7 H 1.084904 0.000000 8 H 1.086799 1.751560 0.000000 9 C 2.534409 2.740974 3.452846 0.000000 10 H 2.845391 2.618343 3.797620 1.077331 0.000000 11 C 1.552212 2.170461 2.158662 1.507943 2.195640 12 H 2.158662 2.514280 2.416576 2.130705 2.534359 13 H 2.170461 3.060235 2.514280 2.138760 3.073785 14 C 3.583272 3.935725 4.488703 1.315840 2.072949 15 H 3.891262 4.485547 4.659364 2.093047 3.043189 16 H 4.455765 4.639111 5.427874 2.091171 2.415852 11 12 13 14 15 11 C 0.000000 12 H 1.086799 0.000000 13 H 1.084904 1.751560 0.000000 14 C 2.506693 3.194557 2.636816 0.000000 15 H 2.767944 3.507095 2.450140 1.074955 0.000000 16 H 3.486689 4.098167 3.707740 1.073327 1.824812 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5628139 2.2608623 1.8173852 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1551055398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section f II\TShypothesis_trailtwo.chk" B after Tr= -0.000333 0.000002 -0.000001 Rot= 1.000000 -0.000278 0.000001 -0.000001 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691602926 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 3.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-03 7.97D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 6.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.96D-08 3.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-10 3.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-12 1.81D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.80D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000348745 -0.000050241 -0.000175738 2 1 0.000054764 -0.000310462 -0.000071408 3 6 -0.000354924 -0.000010808 -0.000010636 4 1 -0.000007487 -0.000022570 -0.000018093 5 1 -0.000066142 0.000324279 0.000065899 6 6 -0.000001552 0.000029387 -0.000006821 7 1 -0.000000836 0.000038400 0.000003236 8 1 0.000028199 -0.000005094 0.000013676 9 6 0.000347768 0.000046805 0.000178505 10 1 0.000057243 0.000309869 0.000071847 11 6 -0.000001897 -0.000029369 0.000006809 12 1 0.000028357 0.000004814 -0.000013449 13 1 -0.000001190 -0.000038390 -0.000003245 14 6 -0.000354841 0.000014309 0.000007815 15 1 -0.000068799 -0.000323571 -0.000066429 16 1 -0.000007410 0.000022642 0.000018033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354924 RMS 0.000144890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000452 at pt 47 Maximum DWI gradient std dev = 0.553794896 at pt 339 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30904 NET REACTION COORDINATE UP TO THIS POINT = 14.43937 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001248 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.566031 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.01028 0.23609 3 -0.02525 0.54432 4 -0.03672 0.85211 5 -0.04567 1.15907 6 -0.05330 1.46599 7 -0.06051 1.77385 8 -0.06759 2.08234 9 -0.07444 2.39109 10 -0.08088 2.69991 11 -0.08672 3.00870 12 -0.09182 3.31737 13 -0.09616 3.62582 14 -0.09983 3.93422 15 -0.10300 4.24284 16 -0.10578 4.55171 17 -0.10824 4.86069 18 -0.11042 5.16971 19 -0.11235 5.47873 20 -0.11405 5.78776 21 -0.11555 6.09678 22 -0.11688 6.40580 23 -0.11804 6.71482 24 -0.11906 7.02384 25 -0.11996 7.33286 26 -0.12075 7.64190 27 -0.12145 7.95095 28 -0.12205 8.26001 29 -0.12258 8.56907 30 -0.12303 8.87813 31 -0.12341 9.18717 32 -0.12374 9.49617 33 -0.12401 9.80513 34 -0.12423 10.11402 35 -0.12442 10.42282 36 -0.12458 10.73157 37 -0.12471 11.04032 38 -0.12483 11.34915 39 -0.12493 11.65807 40 -0.12503 11.96705 41 -0.12512 12.27607 42 -0.12520 12.58511 43 -0.12528 12.89415 44 -0.12535 13.20320 45 -0.12542 13.51224 46 -0.12548 13.82129 47 -0.12553 14.13033 48 -0.12557 14.43937 -------------------------------------------------------------------------- Total number of points: 47 Total number of gradient calculations: 49 Total number of Hessian calculations: 48 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090331 0.702269 -1.372565 2 1 0 0.138550 1.753632 -1.142449 3 6 0 1.025828 0.154383 -2.118288 4 1 0 1.844067 0.727125 -2.511331 5 1 0 1.015087 -0.891895 -2.364691 6 6 0 -1.085119 -0.032913 -0.779509 7 1 0 -1.070089 -1.072085 -1.090814 8 1 0 -2.007871 0.406116 -1.149528 9 6 0 0.072420 -0.703071 1.373216 10 1 0 0.112112 -1.754867 1.143449 11 6 0 -1.090943 0.043641 0.770803 12 1 0 -2.020909 -0.386256 1.133412 13 1 0 -1.068160 1.082627 1.082260 14 6 0 1.007276 -0.164406 2.126422 15 1 0 1.004878 0.881936 2.372774 16 1 0 1.816658 -0.745172 2.525975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077331 0.000000 3 C 1.315841 2.072949 0.000000 4 H 2.091171 2.415852 1.073327 0.000000 5 H 2.093047 3.043189 1.074955 1.824812 0.000000 6 C 1.507943 2.195640 2.506693 3.486689 2.767944 7 H 2.138760 3.073785 2.636816 3.707740 2.450140 8 H 2.130705 2.534358 3.194557 4.098168 3.507097 9 C 3.084577 3.516864 3.719517 4.502654 3.859562 10 H 3.516862 4.187552 3.888321 4.745247 3.723860 11 C 2.534409 2.845392 3.583271 4.455765 3.891261 12 H 3.452846 3.797621 4.488703 5.427873 4.659363 13 H 2.740974 2.618344 3.935725 4.639110 4.485546 14 C 3.719519 3.888324 4.256704 4.796227 4.549658 15 H 3.859565 3.723865 4.549660 4.958092 5.058671 16 H 4.502656 4.745250 4.796226 5.248129 4.958090 6 7 8 9 10 6 C 0.000000 7 H 1.084904 0.000000 8 H 1.086799 1.751560 0.000000 9 C 2.534409 2.740974 3.452846 0.000000 10 H 2.845391 2.618343 3.797620 1.077331 0.000000 11 C 1.552212 2.170461 2.158662 1.507943 2.195640 12 H 2.158662 2.514280 2.416576 2.130705 2.534359 13 H 2.170461 3.060235 2.514280 2.138760 3.073785 14 C 3.583272 3.935725 4.488703 1.315840 2.072949 15 H 3.891262 4.485547 4.659364 2.093047 3.043189 16 H 4.455765 4.639111 5.427874 2.091171 2.415852 11 12 13 14 15 11 C 0.000000 12 H 1.086799 0.000000 13 H 1.084904 1.751560 0.000000 14 C 2.506693 3.194557 2.636816 0.000000 15 H 2.767944 3.507095 2.450140 1.074955 0.000000 16 H 3.486689 4.098167 3.707740 1.073327 1.824812 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5628139 2.2608623 1.8173852 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16964 -11.16940 -11.16862 -11.16842 -11.15422 Alpha occ. eigenvalues -- -11.15422 -1.09884 -1.04763 -0.97673 -0.86522 Alpha occ. eigenvalues -- -0.75746 -0.75501 -0.64786 -0.63611 -0.60039 Alpha occ. eigenvalues -- -0.59572 -0.55558 -0.52044 -0.50167 -0.47267 Alpha occ. eigenvalues -- -0.46655 -0.36016 -0.35715 Alpha virt. eigenvalues -- 0.19289 0.19323 0.28422 0.28947 0.30621 Alpha virt. eigenvalues -- 0.32687 0.33146 0.35958 0.36240 0.37614 Alpha virt. eigenvalues -- 0.38427 0.38662 0.43733 0.50274 0.52781 Alpha virt. eigenvalues -- 0.59453 0.61905 0.84873 0.89908 0.93246 Alpha virt. eigenvalues -- 0.94396 0.94989 1.01851 1.02664 1.05393 Alpha virt. eigenvalues -- 1.08900 1.09176 1.11882 1.12264 1.14772 Alpha virt. eigenvalues -- 1.19776 1.22857 1.28104 1.30643 1.34595 Alpha virt. eigenvalues -- 1.34977 1.37124 1.40154 1.40356 1.44185 Alpha virt. eigenvalues -- 1.46274 1.48916 1.62446 1.62969 1.66517 Alpha virt. eigenvalues -- 1.71826 1.77701 1.97626 2.18396 2.27298 Alpha virt. eigenvalues -- 2.48371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267616 0.398234 0.548452 -0.051174 -0.054799 0.268552 2 H 0.398234 0.462247 -0.040377 -0.002169 0.002327 -0.041339 3 C 0.548452 -0.040377 5.186109 0.396290 0.399843 -0.078551 4 H -0.051174 -0.002169 0.396290 0.467620 -0.021813 0.002623 5 H -0.054799 0.002327 0.399843 -0.021813 0.471618 -0.001997 6 C 0.268552 -0.041339 -0.078551 0.002623 -0.001997 5.459544 7 H -0.050048 0.002265 0.001902 0.000054 0.002353 0.391176 8 H -0.048516 -0.000396 0.000856 -0.000063 0.000068 0.387649 9 C 0.001202 0.000149 0.000801 0.000007 0.000053 -0.091529 10 H 0.000149 0.000013 0.000030 0.000000 0.000032 -0.000237 11 C -0.091529 -0.000237 0.000755 -0.000071 -0.000005 0.246931 12 H 0.003916 -0.000031 -0.000048 0.000001 0.000000 -0.044782 13 H -0.001460 0.001938 0.000111 0.000000 0.000005 -0.041262 14 C 0.000801 0.000030 -0.000026 0.000008 0.000001 0.000755 15 H 0.000053 0.000032 0.000001 0.000000 0.000000 -0.000005 16 H 0.000007 0.000000 0.000008 0.000000 0.000000 -0.000071 7 8 9 10 11 12 1 C -0.050048 -0.048516 0.001202 0.000149 -0.091529 0.003916 2 H 0.002265 -0.000396 0.000149 0.000013 -0.000237 -0.000031 3 C 0.001902 0.000856 0.000801 0.000030 0.000755 -0.000048 4 H 0.000054 -0.000063 0.000007 0.000000 -0.000071 0.000001 5 H 0.002353 0.000068 0.000053 0.000032 -0.000005 0.000000 6 C 0.391176 0.387649 -0.091529 -0.000237 0.246931 -0.044782 7 H 0.500438 -0.023285 -0.001460 0.001938 -0.041262 -0.001038 8 H -0.023285 0.504388 0.003916 -0.000031 -0.044782 -0.001518 9 C -0.001460 0.003916 5.267616 0.398234 0.268552 -0.048516 10 H 0.001938 -0.000031 0.398234 0.462247 -0.041339 -0.000396 11 C -0.041262 -0.044782 0.268552 -0.041339 5.459544 0.387649 12 H -0.001038 -0.001518 -0.048516 -0.000396 0.387649 0.504388 13 H 0.002896 -0.001038 -0.050048 0.002265 0.391176 -0.023285 14 C 0.000111 -0.000048 0.548452 -0.040377 -0.078551 0.000856 15 H 0.000005 0.000000 -0.054799 0.002327 -0.001997 0.000068 16 H 0.000000 0.000001 -0.051174 -0.002169 0.002623 -0.000063 13 14 15 16 1 C -0.001460 0.000801 0.000053 0.000007 2 H 0.001938 0.000030 0.000032 0.000000 3 C 0.000111 -0.000026 0.000001 0.000008 4 H 0.000000 0.000008 0.000000 0.000000 5 H 0.000005 0.000001 0.000000 0.000000 6 C -0.041262 0.000755 -0.000005 -0.000071 7 H 0.002896 0.000111 0.000005 0.000000 8 H -0.001038 -0.000048 0.000000 0.000001 9 C -0.050048 0.548452 -0.054799 -0.051174 10 H 0.002265 -0.040377 0.002327 -0.002169 11 C 0.391176 -0.078551 -0.001997 0.002623 12 H -0.023285 0.000856 0.000068 -0.000063 13 H 0.500438 0.001902 0.002353 0.000054 14 C 0.001902 5.186109 0.399843 0.396290 15 H 0.002353 0.399843 0.471618 -0.021813 16 H 0.000054 0.396290 -0.021813 0.467620 Mulliken charges: 1 1 C -0.191455 2 H 0.217314 3 C -0.416156 4 H 0.208687 5 H 0.202313 6 C -0.457457 7 H 0.213954 8 H 0.222799 9 C -0.191454 10 H 0.217314 11 C -0.457457 12 H 0.222799 13 H 0.213954 14 C -0.416156 15 H 0.202313 16 H 0.208687 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025859 3 C -0.005156 6 C -0.020703 9 C 0.025859 11 C -0.020703 14 C -0.005156 APT charges: 1 1 C -0.479019 2 H 0.420814 3 C -0.904492 4 H 0.595942 5 H 0.397608 6 C -0.914592 7 H 0.382513 8 H 0.501226 9 C -0.479019 10 H 0.420814 11 C -0.914592 12 H 0.501226 13 H 0.382513 14 C -0.904493 15 H 0.397609 16 H 0.595942 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.058205 3 C 0.089058 6 C -0.030853 9 C -0.058205 11 C -0.030853 14 C 0.089058 Electronic spatial extent (au): = 725.5565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3660 Y= 0.0018 Z= -0.0015 Tot= 0.3660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2280 YY= -36.4943 ZZ= -41.7462 XY= 0.0040 XZ= 0.0196 YZ= 1.1263 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5948 YY= 2.3286 ZZ= -2.9234 XY= 0.0040 XZ= 0.0196 YZ= 1.1263 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6529 YYY= -0.0178 ZZZ= 0.0929 XYY= 1.2066 XXY= 0.0238 XXZ= -0.0752 XZZ= 7.7352 YZZ= -0.0468 YYZ= 0.0155 XYZ= -1.0808 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -257.5004 YYYY= -109.7651 ZZZZ= -670.8995 XXXY= 0.2408 XXXZ= 0.7014 YYYX= 0.1942 YYYZ= 45.7069 ZZZX= 1.3813 ZZZY= 59.4147 XXYY= -62.0838 XXZZ= -132.9442 YYZZ= -119.8867 XXYZ= 9.2022 YYXZ= 0.3658 ZZXY= -0.0997 N-N= 2.191551055398D+02 E-N=-9.765693090306D+02 KE= 2.312753316748D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.196 -0.053 48.155 0.086 8.284 40.815 This type of calculation cannot be archived. THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 0 hours 13 minutes 48.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 22:25:52 2015.