Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395863/Gau-76003.inp" -scrdir="/scratch/webmo-1704971/395863/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 76004. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 1-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) IRC=(Calcall,LQA,MaxPoints=300,Stepsize=3,VeryT ight) ---------------------------------------------------------------------- 1/7=1,10=4,18=10,26=3,38=1,39=3,42=300,44=3,45=2,71=1,172=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=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; 1/7=1,10=4,18=10,26=3,39=3,42=300,44=3,45=2,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=2,74=-5,140=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; 1/7=1,10=4,18=10,26=3,39=3,42=300,44=3,45=2,71=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; -------------------------------------- C8H11B anti-Markovnikov BH3 styrene TS -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 H 9 B10 8 A9 5 D8 0 H 8 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 H 9 B16 2 A15 3 D14 0 B 8 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 19 A18 1 D17 0 Variables: B1 1.38941 B2 1.39284 B3 1.38801 B4 1.39872 B5 1.39098 B6 1.0846 B7 1.48564 B8 1.39876 B9 1.08084 B10 1.08209 B11 1.08203 B12 1.08369 B13 1.08373 B14 1.08329 B15 1.08366 B16 1.73429 B17 1.79122 B18 1.18851 B19 1.19058 A1 119.34304 A2 120.42669 A3 120.79851 A4 120.14373 A5 119.60024 A6 118.52879 A7 124.13909 A8 120.14485 A9 120.56585 A10 114.35857 A11 120.11776 A12 119.5838 A13 120.37758 A14 120.17449 A15 113.14418 A16 118.46257 A17 70.59309 A18 123.85817 D1 -0.12585 D2 -0.29664 D3 0.23538 D4 -179.98983 D5 178.34496 D6 -153.37092 D7 152.86488 D8 -4.23384 D9 0.42255 D10 -178.06151 D11 -179.85161 D12 179.89349 D13 -179.68077 D14 -59.57241 D15 -55.73749 D16 -42.34299 D17 108.51676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 300 Step size = 0.030 bohr Integration scheme = LQA 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 0.000000 0.000000 2 6 0 0.000000 0.000000 1.389412 3 6 0 1.214137 0.000000 2.071953 4 6 0 2.413391 -0.002629 1.373124 5 6 0 2.427263 -0.011542 -0.025500 6 6 0 1.202869 -0.004942 -0.698512 7 1 0 1.192582 -0.004732 -1.783060 8 6 0 3.677337 -0.054290 -0.827127 9 6 0 4.887055 -0.584920 -0.367177 10 1 0 5.604032 -0.988648 -1.068002 11 1 0 4.981002 -0.938593 0.651155 12 1 0 3.520693 -0.069984 -1.897640 13 1 0 3.345044 0.024316 1.926001 14 1 0 1.226360 0.009382 3.155576 15 1 0 -0.934548 0.005577 1.937226 16 1 0 -0.936805 0.005220 -0.544684 17 1 0 5.903911 0.776257 -0.019387 18 5 0 4.875390 1.242589 -0.525057 19 1 0 4.391634 1.898490 0.340006 20 1 0 5.186554 1.674620 -1.589956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389412 0.000000 3 C 2.401483 1.392836 0.000000 4 C 2.776677 2.413448 1.388013 0.000000 5 C 2.427424 2.809575 2.423039 1.398721 0.000000 6 C 1.390985 2.409636 2.770493 2.399384 1.397186 7 H 2.145129 3.389226 3.855077 3.384062 2.147906 8 C 3.769601 4.294042 3.804598 2.537978 1.485637 9 C 4.935611 5.225997 4.447675 3.080052 2.548742 10 H 5.789924 6.198506 5.487068 4.136607 3.483304 11 H 5.110317 5.122144 4.133871 2.826639 2.799798 12 H 4.000152 4.817145 4.591598 3.453774 2.168851 13 H 3.859973 3.387896 2.136038 1.083687 2.156842 14 H 3.385514 2.150205 1.083732 2.141571 3.400272 15 H 2.150873 1.083287 2.152912 3.395140 3.892860 16 H 1.083657 2.149036 3.387237 3.860294 3.403937 17 H 5.954756 6.119106 5.193290 3.837901 3.564793 18 B 5.058571 5.383182 4.657603 3.348895 2.795663 19 H 4.796490 4.898159 4.086611 2.931728 2.764158 20 H 5.677381 6.211387 5.656326 4.391291 3.592263 6 7 8 9 10 6 C 0.000000 7 H 1.084597 0.000000 8 C 2.478299 2.662756 0.000000 9 C 3.744247 3.998809 1.398764 0.000000 10 H 4.524868 4.576056 2.154808 1.080836 0.000000 11 H 4.119173 4.598872 2.160289 1.082086 1.829255 12 H 2.610449 2.331842 1.082027 2.115283 2.423333 13 H 3.387896 4.288481 2.774223 2.829776 3.884993 14 H 3.854186 4.938772 4.676887 5.115044 6.164308 15 H 3.393491 4.285478 5.377240 6.288881 7.264496 16 H 2.145221 2.463324 4.623162 5.856375 6.636579 17 H 4.813655 5.090885 2.509957 1.734289 2.074707 18 B 3.882503 4.086742 1.791221 1.834353 2.409175 19 H 3.856137 4.285277 2.384485 2.629234 3.433360 20 H 4.414221 4.336972 2.418424 2.586582 2.745854 11 12 13 14 15 11 H 0.000000 12 H 3.063224 0.000000 13 H 2.286653 3.828835 0.000000 14 H 4.611737 5.550249 2.449674 0.000000 15 H 6.126921 5.878867 4.279648 2.480708 0.000000 16 H 6.110749 4.658910 4.943570 4.286167 2.481911 17 H 2.059636 3.150189 3.301174 5.705084 7.154496 18 B 2.480359 2.332817 3.135894 5.327597 6.430274 19 H 2.914310 3.104914 2.668943 4.638440 5.873878 20 H 3.448725 2.431749 4.298443 6.401268 7.259105 16 17 18 19 20 16 H 0.000000 17 H 6.904045 0.000000 18 B 5.942482 1.237345 0.000000 19 H 5.723584 1.917173 1.188512 0.000000 20 H 6.432342 1.946366 1.190581 2.099231 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9761610 1.0757004 0.9351615 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.2241137209 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.26D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.369553299 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17417806D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.31D-02 4.55D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.52D-04 3.38D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.05D-06 1.28D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-09 5.15D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.96D-12 1.98D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.95D-15 6.96D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 343 with 63 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 -- -10.23165 -10.20197 -10.19334 -10.17883 -10.17835 Alpha occ. eigenvalues -- -10.17776 -10.17765 -10.17601 -6.70450 -0.87340 Alpha occ. eigenvalues -- -0.83161 -0.75618 -0.75218 -0.64721 -0.61498 Alpha occ. eigenvalues -- -0.58533 -0.53489 -0.52040 -0.49808 -0.47028 Alpha occ. eigenvalues -- -0.45671 -0.43730 -0.42814 -0.39848 -0.38382 Alpha occ. eigenvalues -- -0.35878 -0.35179 -0.34123 -0.32375 -0.31622 Alpha occ. eigenvalues -- -0.26194 -0.24141 Alpha virt. eigenvalues -- -0.04308 -0.01839 -0.00542 0.00335 0.01019 Alpha virt. eigenvalues -- 0.01609 0.02934 0.03261 0.03830 0.04796 Alpha virt. eigenvalues -- 0.05813 0.05887 0.06242 0.06435 0.07559 Alpha virt. eigenvalues -- 0.08756 0.09424 0.09767 0.09981 0.10887 Alpha virt. eigenvalues -- 0.11373 0.12337 0.13188 0.13534 0.14108 Alpha virt. eigenvalues -- 0.14657 0.15014 0.15446 0.15993 0.16767 Alpha virt. eigenvalues -- 0.17261 0.17883 0.18415 0.18757 0.19965 Alpha virt. eigenvalues -- 0.20159 0.20464 0.21014 0.21369 0.21666 Alpha virt. eigenvalues -- 0.22258 0.23107 0.23661 0.23986 0.24484 Alpha virt. eigenvalues -- 0.25228 0.25729 0.26038 0.27046 0.27297 Alpha virt. eigenvalues -- 0.28298 0.29259 0.31248 0.31961 0.32077 Alpha virt. eigenvalues -- 0.33429 0.34340 0.35580 0.36909 0.38728 Alpha virt. eigenvalues -- 0.39674 0.40816 0.43085 0.46897 0.48570 Alpha virt. eigenvalues -- 0.49507 0.50404 0.51337 0.51762 0.52056 Alpha virt. eigenvalues -- 0.52528 0.53204 0.53560 0.54610 0.55516 Alpha virt. eigenvalues -- 0.55668 0.56942 0.58571 0.60270 0.60665 Alpha virt. eigenvalues -- 0.61170 0.62658 0.63254 0.63956 0.64128 Alpha virt. eigenvalues -- 0.65031 0.65711 0.66110 0.66949 0.67618 Alpha virt. eigenvalues -- 0.68903 0.69720 0.70851 0.71658 0.72432 Alpha virt. eigenvalues -- 0.73971 0.74152 0.76708 0.76921 0.77829 Alpha virt. eigenvalues -- 0.78172 0.79926 0.80488 0.80926 0.81910 Alpha virt. eigenvalues -- 0.82105 0.83170 0.83966 0.84703 0.86861 Alpha virt. eigenvalues -- 0.89100 0.90910 0.92700 0.94430 0.96911 Alpha virt. eigenvalues -- 0.99156 0.99748 1.05199 1.05763 1.07450 Alpha virt. eigenvalues -- 1.09940 1.11665 1.13930 1.15702 1.17057 Alpha virt. eigenvalues -- 1.19835 1.21988 1.22136 1.24371 1.26206 Alpha virt. eigenvalues -- 1.28328 1.29864 1.32289 1.33095 1.33480 Alpha virt. eigenvalues -- 1.35798 1.36243 1.40205 1.41742 1.42524 Alpha virt. eigenvalues -- 1.46135 1.48890 1.49579 1.50355 1.52800 Alpha virt. eigenvalues -- 1.56179 1.57614 1.59756 1.62303 1.63911 Alpha virt. eigenvalues -- 1.65335 1.67633 1.71933 1.74352 1.77156 Alpha virt. eigenvalues -- 1.78040 1.81607 1.83763 1.85362 1.90133 Alpha virt. eigenvalues -- 1.91711 1.93160 1.95314 2.00080 2.01258 Alpha virt. eigenvalues -- 2.04123 2.07883 2.09095 2.11792 2.14406 Alpha virt. eigenvalues -- 2.16581 2.20907 2.22013 2.23511 2.26420 Alpha virt. eigenvalues -- 2.30562 2.32985 2.33725 2.34554 2.36626 Alpha virt. eigenvalues -- 2.40222 2.44091 2.49731 2.57106 2.58461 Alpha virt. eigenvalues -- 2.62996 2.64984 2.66083 2.66678 2.67800 Alpha virt. eigenvalues -- 2.70808 2.72883 2.73440 2.75292 2.76281 Alpha virt. eigenvalues -- 2.77570 2.79914 2.84167 2.84280 2.86644 Alpha virt. eigenvalues -- 2.87803 2.90985 2.94294 2.97546 2.99972 Alpha virt. eigenvalues -- 3.02850 3.07090 3.08562 3.09330 3.13323 Alpha virt. eigenvalues -- 3.14568 3.16866 3.18180 3.20844 3.21283 Alpha virt. eigenvalues -- 3.25275 3.26612 3.28947 3.29874 3.30647 Alpha virt. eigenvalues -- 3.31390 3.32163 3.33767 3.34810 3.38231 Alpha virt. eigenvalues -- 3.39817 3.42894 3.44988 3.45654 3.48506 Alpha virt. eigenvalues -- 3.50464 3.53972 3.55594 3.58083 3.59337 Alpha virt. eigenvalues -- 3.59396 3.60744 3.62988 3.64217 3.65194 Alpha virt. eigenvalues -- 3.66763 3.68191 3.72444 3.74451 3.75398 Alpha virt. eigenvalues -- 3.76778 3.77846 3.79176 3.84618 3.87785 Alpha virt. eigenvalues -- 3.90210 3.92860 3.93843 3.94710 3.97230 Alpha virt. eigenvalues -- 4.04962 4.06883 4.12568 4.13246 4.19475 Alpha virt. eigenvalues -- 4.26958 4.54122 4.58108 4.65336 4.79809 Alpha virt. eigenvalues -- 4.82789 5.01422 5.30141 14.84645 23.66880 Alpha virt. eigenvalues -- 23.95681 23.98415 24.00927 24.07520 24.11280 Alpha virt. eigenvalues -- 24.13989 24.16776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.555216 0.282725 0.294864 -0.386388 0.159719 -0.058701 2 C 0.282725 5.219914 0.234543 0.389596 -0.441378 0.118045 3 C 0.294864 0.234543 5.694648 -0.034728 0.262498 -0.438526 4 C -0.386388 0.389596 -0.034728 7.826423 0.565345 -1.355114 5 C 0.159719 -0.441378 0.262498 0.565345 7.071545 -1.152492 6 C -0.058701 0.118045 -0.438526 -1.355114 -1.152492 7.546823 7 H -0.039625 0.028576 -0.006751 -0.002729 -0.107617 0.458031 8 C 0.034720 -0.105289 -0.177371 -1.513271 -1.379559 1.541516 9 C -0.089107 0.035341 0.008219 0.506661 0.391076 -0.386601 10 H -0.000616 0.000196 0.001895 0.011484 0.005419 -0.003553 11 H 0.002468 0.001436 0.014975 0.050774 -0.037702 -0.015036 12 H 0.012247 0.003114 -0.007452 0.019908 -0.103092 0.007744 13 H -0.006032 0.020488 -0.055751 0.391826 -0.063046 0.031822 14 H 0.025376 -0.074648 0.418231 -0.060828 0.036145 -0.008425 15 H -0.075931 0.432574 -0.076390 0.029748 -0.005145 0.030386 16 H 0.423269 -0.064407 0.026610 -0.011545 0.016406 -0.057562 17 H -0.002872 0.000669 -0.010299 -0.020165 0.007137 0.004426 18 B 0.006882 0.008005 -0.017186 0.072154 -0.116967 0.013262 19 H 0.001981 0.003186 -0.005378 0.120455 -0.048022 -0.052478 20 H -0.003325 0.000598 0.005810 0.014691 0.004411 -0.002723 7 8 9 10 11 12 1 C -0.039625 0.034720 -0.089107 -0.000616 0.002468 0.012247 2 C 0.028576 -0.105289 0.035341 0.000196 0.001436 0.003114 3 C -0.006751 -0.177371 0.008219 0.001895 0.014975 -0.007452 4 C -0.002729 -1.513271 0.506661 0.011484 0.050774 0.019908 5 C -0.107617 -1.379559 0.391076 0.005419 -0.037702 -0.103092 6 C 0.458031 1.541516 -0.386601 -0.003553 -0.015036 0.007744 7 H 0.592613 -0.007437 0.003429 -0.000070 0.000064 0.007812 8 C -0.007437 7.929317 -0.733947 -0.018598 -0.050315 0.426519 9 C 0.003429 -0.733947 5.975177 0.393627 0.395360 -0.036304 10 H -0.000070 -0.018598 0.393627 0.528082 -0.027717 -0.008792 11 H 0.000064 -0.050315 0.395360 -0.027717 0.535529 0.005657 12 H 0.007812 0.426519 -0.036304 -0.008792 0.005657 0.583863 13 H -0.000456 0.026588 -0.019621 0.000011 0.004032 -0.000030 14 H 0.000102 -0.000621 -0.000193 -0.000001 0.000040 0.000028 15 H -0.000425 0.001510 -0.000068 -0.000000 -0.000002 -0.000005 16 H -0.006527 0.003141 -0.000435 -0.000000 0.000002 -0.000057 17 H 0.000012 -0.136345 0.195168 -0.024463 -0.021560 0.002525 18 B 0.001256 0.210791 -0.068252 -0.015759 -0.007130 -0.004145 19 H 0.000056 -0.039030 -0.049384 0.001569 0.000661 0.001883 20 H -0.000033 -0.017399 -0.059304 0.000076 0.001325 -0.010882 13 14 15 16 17 18 1 C -0.006032 0.025376 -0.075931 0.423269 -0.002872 0.006882 2 C 0.020488 -0.074648 0.432574 -0.064407 0.000669 0.008005 3 C -0.055751 0.418231 -0.076390 0.026610 -0.010299 -0.017186 4 C 0.391826 -0.060828 0.029748 -0.011545 -0.020165 0.072154 5 C -0.063046 0.036145 -0.005145 0.016406 0.007137 -0.116967 6 C 0.031822 -0.008425 0.030386 -0.057562 0.004426 0.013262 7 H -0.000456 0.000102 -0.000425 -0.006527 0.000012 0.001256 8 C 0.026588 -0.000621 0.001510 0.003141 -0.136345 0.210791 9 C -0.019621 -0.000193 -0.000068 -0.000435 0.195168 -0.068252 10 H 0.000011 -0.000001 -0.000000 -0.000000 -0.024463 -0.015759 11 H 0.004032 0.000040 -0.000002 0.000002 -0.021560 -0.007130 12 H -0.000030 0.000028 -0.000005 -0.000057 0.002525 -0.004145 13 H 0.595041 -0.006264 -0.000475 0.000111 -0.000521 0.000426 14 H -0.006264 0.592790 -0.005495 -0.000433 0.000003 0.000307 15 H -0.000475 -0.005495 0.592651 -0.005696 0.000000 -0.000283 16 H 0.000111 -0.000433 -0.005696 0.593025 -0.000001 0.000028 17 H -0.000521 0.000003 0.000000 -0.000001 0.634672 0.294267 18 B 0.000426 0.000307 -0.000283 0.000028 0.294267 3.849640 19 H -0.000083 0.000032 -0.000001 0.000005 -0.018229 0.464183 20 H 0.000007 -0.000000 -0.000000 0.000000 -0.011950 0.461193 19 20 1 C 0.001981 -0.003325 2 C 0.003186 0.000598 3 C -0.005378 0.005810 4 C 0.120455 0.014691 5 C -0.048022 0.004411 6 C -0.052478 -0.002723 7 H 0.000056 -0.000033 8 C -0.039030 -0.017399 9 C -0.049384 -0.059304 10 H 0.001569 0.000076 11 H 0.000661 0.001325 12 H 0.001883 -0.010882 13 H -0.000083 0.000007 14 H 0.000032 -0.000000 15 H -0.000001 -0.000000 16 H 0.000005 0.000000 17 H -0.018229 -0.011950 18 B 0.464183 0.461193 19 H 0.655670 -0.016980 20 H -0.016980 0.667466 Mulliken charges: 1 1 C -0.136871 2 C -0.093284 3 C -0.132462 4 C -0.614297 5 C 0.935320 6 C -0.220842 7 H 0.079719 8 C 0.005080 9 C -0.460843 10 H 0.157211 11 H 0.147140 12 H 0.099458 13 H 0.081927 14 H 0.083854 15 H 0.083046 16 H 0.084066 17 H 0.107524 18 B -0.152672 19 H -0.020093 20 H -0.032981 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052805 2 C -0.010238 3 C -0.048607 4 C -0.532370 5 C 0.935320 6 C -0.141124 8 C 0.104538 9 C -0.156493 18 B -0.098221 APT charges: 1 1 C -0.414929 2 C -0.547132 3 C -0.443025 4 C -0.974130 5 C 0.257061 6 C -0.479943 7 H 0.329578 8 C -0.082492 9 C -0.930156 10 H 0.948587 11 H 0.395351 12 H 0.337991 13 H 0.686637 14 H 0.581436 15 H 0.350570 16 H 0.234569 17 H 0.529665 18 B -1.060814 19 H -0.104788 20 H 0.385964 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.180360 2 C -0.196562 3 C 0.138411 4 C -0.287492 5 C 0.257061 6 C -0.150365 8 C 0.255499 9 C 0.413782 18 B -0.249973 Electronic spatial extent (au): = 2631.5746 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1381 Y= -2.2605 Z= 0.1238 Tot= 2.2681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.2217 YY= -63.2059 ZZ= -51.8754 XY= -12.3475 XZ= 1.0918 YZ= 1.3135 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8793 YY= -7.1049 ZZ= 4.2256 XY= -12.3475 XZ= 1.0918 YZ= 1.3135 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -403.0098 YYY= -25.9041 ZZZ= -32.0584 XYY= -156.6017 XXY= -72.1959 XXZ= -3.7797 XZZ= -132.2023 YZZ= -9.3678 YYZ= -13.6660 XYZ= 7.0102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3276.5848 YYYY= -199.2503 ZZZZ= -457.5624 XXXY= -447.3822 XXXZ= 111.7099 YYYX= -129.6999 YYYZ= 15.3647 ZZZX= 74.1483 ZZZY= 16.5248 XXYY= -665.3769 XXZZ= -621.4293 YYZZ= -126.1343 XXYZ= 43.3358 YYXZ= 29.0706 ZZXY= -49.2345 N-N= 3.992241137209D+02 E-N=-1.576697766363D+03 KE= 3.347819587155D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 223.700 5.287 125.069 -3.193 -0.328 181.763 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 -0.000003646 0.000001596 -0.000006781 2 6 -0.000002184 -0.000001159 -0.000000772 3 6 0.000001143 -0.000002489 0.000001354 4 6 0.000002444 0.000001401 0.000000767 5 6 -0.000005515 0.000005280 0.000006491 6 6 -0.000001996 0.000000094 0.000001362 7 1 -0.000001673 -0.000003838 0.000000238 8 6 -0.000006180 -0.000002510 -0.000008112 9 6 0.000008567 -0.000008107 0.000009850 10 1 -0.000000739 -0.000003364 0.000000735 11 1 0.000001549 -0.000001315 -0.000002502 12 1 0.000002725 0.000005047 0.000000298 13 1 0.000005785 -0.000000594 0.000003308 14 1 -0.000000211 0.000000226 -0.000000336 15 1 0.000000379 -0.000000014 0.000000076 16 1 -0.000000093 0.000000190 -0.000000005 17 1 -0.000002037 0.000002487 -0.000003774 18 5 0.000001819 0.000005457 0.000004779 19 1 0.000001117 0.000001771 -0.000007357 20 1 -0.000001253 -0.000000159 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009850 RMS 0.000003648 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000004( 1) 3 C 2 0.000010( 2) 1 0.000012( 20) 4 C 3 0.000006( 3) 2 0.000018( 21) 1 -0.000036( 38) 0 5 C 4 0.000001( 4) 3 -0.000000( 22) 2 -0.000019( 39) 0 6 C 1 -0.000005( 5) 2 0.000003( 23) 3 -0.000015( 40) 0 7 H 6 -0.000000( 6) 1 -0.000003( 24) 2 -0.000007( 41) 0 8 C 5 0.000008( 7) 6 -0.000004( 25) 1 -0.000003( 42) 0 9 C 8 0.000012( 8) 5 -0.000006( 26) 6 0.000016( 43) 0 10 H 9 0.000000( 9) 8 0.000002( 27) 5 -0.000006( 44) 0 11 H 9 -0.000002( 10) 8 0.000005( 28) 5 0.000003( 45) 0 12 H 8 -0.000001( 11) 5 0.000005( 29) 6 0.000010( 46) 0 13 H 4 0.000007( 12) 5 -0.000000( 30) 6 -0.000001( 47) 0 14 H 3 -0.000000( 13) 4 0.000000( 31) 5 0.000000( 48) 0 15 H 2 -0.000000( 14) 1 0.000001( 32) 6 0.000000( 49) 0 16 H 1 0.000000( 15) 2 -0.000000( 33) 3 0.000000( 50) 0 17 H 9 0.000000( 16) 2 -0.000003( 34) 3 -0.000015( 51) 0 18 B 8 0.000006( 17) 2 -0.000001( 35) 3 -0.000014( 52) 0 19 H 18 -0.000005( 18) 1 0.000003( 36) 2 -0.000012( 53) 0 20 H 18 -0.000001( 19) 19 -0.000001( 37) 1 -0.000002( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000036211 RMS 0.000008593 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 0.0300 bohr. Integration on MW PES will use step size of 0.0392 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 -2.347887 -0.069362 -0.256798 2 6 0 -2.347967 -0.069351 1.132642 3 6 0 -1.133837 -0.069387 1.815111 4 6 0 0.065460 -0.071999 1.116232 5 6 0 0.079492 -0.080916 -0.282394 6 6 0 -1.145028 -0.074401 -0.955293 7 1 0 -1.155355 -0.074222 -2.039847 8 6 0 1.329911 -0.121612 -1.084082 9 6 0 2.540512 -0.653489 -0.623297 10 1 0 3.255485 -1.060573 -1.324346 11 1 0 2.632466 -1.009473 0.394489 12 1 0 1.172804 -0.141523 -2.154480 13 1 0 0.997055 -0.045073 1.669256 14 1 0 -1.121567 -0.060048 2.898743 15 1 0 -3.282520 -0.063787 1.680446 16 1 0 -3.284686 -0.064153 -0.801514 17 1 0 3.550993 0.695116 -0.277890 18 5 0 2.524782 1.172087 -0.782775 19 1 0 2.048781 1.828461 0.086137 20 1 0 2.842676 1.605003 -1.845217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389440 0.000000 3 C 2.401400 1.392794 0.000000 4 C 2.776591 2.413484 1.388075 0.000000 5 C 2.427541 2.809807 2.423185 1.398725 0.000000 6 C 1.390967 2.409681 2.770431 2.399270 1.397241 7 H 2.145091 3.389253 3.855021 3.383966 2.147913 8 C 3.770056 4.294576 3.805010 2.538244 1.485903 9 C 4.936797 5.227023 4.448354 3.080581 2.549642 10 H 5.789641 6.198225 5.486784 4.136419 3.483149 11 H 5.109980 5.121857 4.133639 2.826534 2.799655 12 H 4.000208 4.817282 4.591672 3.453781 2.168804 13 H 3.859911 3.387878 2.136017 1.083712 2.156883 14 H 3.385466 2.150175 1.083741 2.141616 3.400384 15 H 2.150927 1.083287 2.152906 3.395199 3.893091 16 H 1.083667 2.149053 3.387167 3.860218 3.404035 17 H 5.948248 6.113243 5.187750 3.831577 3.557186 18 B 5.055764 5.380863 4.655724 3.346976 2.792820 19 H 4.801044 4.901863 4.089039 2.933668 2.767605 20 H 5.680538 6.214007 5.658113 4.392658 3.594430 6 7 8 9 10 6 C 0.000000 7 H 1.084603 0.000000 8 C 2.478737 2.663133 0.000000 9 C 3.745499 4.000200 1.400275 0.000000 10 H 4.524738 4.576062 2.155739 1.080913 0.000000 11 H 4.118947 4.598725 2.161277 1.082159 1.828977 12 H 2.610536 2.331951 1.082049 2.115953 2.423085 13 H 3.387866 4.288492 2.774441 2.829882 3.885023 14 H 3.854133 4.938725 4.677225 5.115444 6.163937 15 H 3.393539 4.285501 5.377777 6.289888 7.264150 16 H 2.145201 2.463253 4.623597 5.857645 6.636267 17 H 4.806625 5.083905 2.500040 1.720208 2.065149 18 B 3.879562 4.083740 1.786662 1.832596 2.410808 19 H 3.860813 4.290280 2.385157 2.627769 3.433965 20 H 4.417482 4.340730 2.418467 2.585570 2.747182 11 12 13 14 15 11 H 0.000000 12 H 3.062873 0.000000 13 H 2.286847 3.828988 0.000000 14 H 4.611449 5.550301 2.449576 0.000000 15 H 6.126588 5.878998 4.279631 2.480721 0.000000 16 H 6.110379 4.658939 4.943518 4.286140 2.481961 17 H 2.049734 3.142824 3.295733 5.700359 7.148980 18 B 2.481280 2.331307 3.134946 5.326124 6.428033 19 H 2.913698 3.109427 2.668806 4.639863 5.877516 20 H 3.449051 2.436076 4.298906 6.402560 7.261763 16 17 18 19 20 16 H 0.000000 17 H 6.897621 0.000000 18 B 5.939576 1.239161 0.000000 19 H 5.728506 1.916671 1.188450 0.000000 20 H 6.435834 1.945796 1.190485 2.100079 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9780000 1.0759238 0.9352514 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.2581913835 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.26D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -4.436905 -0.130571 -0.485359 Rot= 1.000000 -0.000039 0.000010 0.000080 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.369560752 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17339124D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.30D-02 4.56D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.52D-04 3.35D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.06D-06 1.27D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.29D-09 5.16D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.96D-12 1.95D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.90D-15 7.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 343 with 63 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 0.000009482 0.000000906 -0.000001955 2 6 -0.000006371 0.000000217 0.000010569 3 6 -0.000004780 -0.000008564 -0.000002984 4 6 0.000005849 -0.000001584 -0.000014301 5 6 0.000033501 -0.000000993 -0.000009997 6 6 0.000008536 -0.000022098 0.000010255 7 1 -0.000001459 -0.000006374 0.000000902 8 6 0.000091227 0.000452231 -0.000047091 9 6 0.000347901 0.000164304 0.000173923 10 1 -0.000016216 -0.000051809 0.000011049 11 1 -0.000011764 -0.000031942 -0.000001930 12 1 0.000003951 -0.000036670 0.000005254 13 1 0.000005071 -0.000001272 0.000004714 14 1 0.000000143 -0.000001064 -0.000000545 15 1 -0.000000082 -0.000000154 0.000000840 16 1 0.000001122 -0.000000097 -0.000000150 17 1 -0.000101963 -0.000224496 -0.000037533 18 5 -0.000539506 -0.000201362 -0.000176603 19 1 0.000101763 -0.000019357 0.000037900 20 1 0.000073598 -0.000009821 0.000037681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539506 RMS 0.000118718 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000017( 1) 3 C 2 -0.000021( 2) 1 -0.000043( 20) 4 C 3 -0.000019( 3) 2 -0.000093( 21) 1 0.000063( 38) 0 5 C 4 -0.000015( 4) 3 -0.000078( 22) 2 0.000036( 39) 0 6 C 1 0.000027( 5) 2 0.000010( 23) 3 0.000167( 40) 0 7 H 6 -0.000001( 6) 1 -0.000003( 24) 2 -0.000011( 41) 0 8 C 5 -0.000041( 7) 6 0.000078( 25) 1 -0.000126( 42) 0 9 C 8 0.000291( 8) 5 -0.000225( 26) 6 0.000100( 43) 0 10 H 9 0.000001( 9) 8 0.000020( 27) 5 -0.000096( 44) 0 11 H 9 0.000008( 10) 8 -0.000006( 28) 5 0.000058( 45) 0 12 H 8 -0.000005( 11) 5 0.000008( 29) 6 -0.000068( 46) 0 13 H 4 0.000007( 12) 5 0.000003( 30) 6 -0.000003( 47) 0 14 H 3 -0.000001( 13) 4 -0.000000( 31) 5 -0.000002( 48) 0 15 H 2 0.000000( 14) 1 0.000001( 32) 6 0.000000( 49) 0 16 H 1 -0.000001( 15) 2 0.000001( 33) 3 -0.000000( 50) 0 17 H 9 -0.000244( 16) 2 0.000136( 34) 3 0.000104( 51) 0 18 B 8 -0.000438( 17) 2 -0.000169( 35) 3 -0.000257( 52) 0 19 H 18 -0.000025( 18) 1 0.000116( 36) 2 0.000112( 53) 0 20 H 18 -0.000018( 19) 19 0.000049( 37) 1 0.000146( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000437545 RMS 0.000110904 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 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03916 NET REACTION COORDINATE UP TO THIS POINT = 0.03916 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.347839 -0.069360 -0.256783 2 6 0 -2.347988 -0.069346 1.132690 3 6 0 -1.133863 -0.069418 1.815092 4 6 0 0.065484 -0.072009 1.116172 5 6 0 0.079656 -0.080935 -0.282459 6 6 0 -1.144990 -0.074504 -0.955249 7 1 0 -1.155360 -0.074427 -2.039809 8 6 0 1.330396 -0.119610 -1.084224 9 6 0 2.541957 -0.652709 -0.622579 10 1 0 3.254841 -1.063205 -1.323883 11 1 0 2.631854 -1.011103 0.394621 12 1 0 1.172860 -0.143673 -2.154486 13 1 0 0.997034 -0.045120 1.669342 14 1 0 -1.121557 -0.060120 2.898732 15 1 0 -3.282542 -0.063796 1.680491 16 1 0 -3.284633 -0.064168 -0.801526 17 1 0 3.545945 0.683179 -0.279604 18 5 0 2.522160 1.171028 -0.783675 19 1 0 2.053871 1.827825 0.088955 20 1 0 2.846767 1.604675 -1.843654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389473 0.000000 3 C 2.401334 1.392757 0.000000 4 C 2.776534 2.413530 1.388139 0.000000 5 C 2.427659 2.810024 2.423320 1.398731 0.000000 6 C 1.390944 2.409714 2.770369 2.399175 1.397300 7 H 2.145044 3.389268 3.854965 3.383886 2.147926 8 C 3.770490 4.295083 3.805408 2.538506 1.486160 9 C 4.938037 5.228082 4.449058 3.081134 2.550594 10 H 5.789339 6.197919 5.486483 4.136222 3.482989 11 H 5.109653 5.121570 4.133417 2.826445 2.799529 12 H 4.000265 4.817408 4.591735 3.453783 2.168759 13 H 3.859886 3.387883 2.136014 1.083746 2.156940 14 H 3.385429 2.150145 1.083750 2.141665 3.400489 15 H 2.150983 1.083285 2.152898 3.395262 3.893307 16 H 1.083677 2.149076 3.387113 3.860170 3.404138 17 H 5.941677 6.107316 5.182158 3.825194 3.549512 18 B 5.053026 5.378599 4.653902 3.345119 2.790064 19 H 4.805611 4.905609 4.091544 2.935682 2.771071 20 H 5.683703 6.216627 5.659896 4.394016 3.596598 6 7 8 9 10 6 C 0.000000 7 H 1.084609 0.000000 8 C 2.479154 2.663487 0.000000 9 C 3.746808 4.001638 1.401853 0.000000 10 H 4.524592 4.576036 2.156687 1.080989 0.000000 11 H 4.118728 4.598565 2.162299 1.082230 1.828683 12 H 2.610628 2.332070 1.082061 2.116668 2.422826 13 H 3.387862 4.288526 2.774672 2.829991 3.885046 14 H 3.854080 4.938678 4.677559 5.115870 6.163563 15 H 3.393577 4.285516 5.378286 6.290925 7.263777 16 H 2.145182 2.463179 4.624011 5.858972 6.635936 17 H 4.799527 5.076865 2.490089 1.705937 2.055509 18 B 3.876697 4.080832 1.782240 1.830945 2.412560 19 H 3.865479 4.295272 2.385848 2.626320 3.434603 20 H 4.420750 4.344523 2.418528 2.584515 2.748504 11 12 13 14 15 11 H 0.000000 12 H 3.062523 0.000000 13 H 2.287067 3.829136 0.000000 14 H 4.611187 5.550346 2.449501 0.000000 15 H 6.126250 5.879118 4.279631 2.480722 0.000000 16 H 6.110015 4.658976 4.943503 4.286121 2.482018 17 H 2.039788 3.135347 3.290252 5.695603 7.143401 18 B 2.482360 2.329844 3.134058 5.324709 6.425844 19 H 2.913248 3.113842 2.668792 4.641393 5.881200 20 H 3.449400 2.440349 4.299358 6.403855 7.264421 16 17 18 19 20 16 H 0.000000 17 H 6.891134 0.000000 18 B 5.936739 1.241056 0.000000 19 H 5.733430 1.916334 1.188343 0.000000 20 H 6.439342 1.945317 1.190367 2.100823 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9797186 1.0761329 0.9353334 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.2900516251 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.26D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000081 -0.000261 0.000061 Rot= 1.000000 -0.000037 0.000010 0.000081 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.369584217 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17217126D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.30D-02 4.57D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.53D-04 3.34D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.27D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.30D-09 5.15D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.95D-12 1.94D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.85D-15 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 343 with 63 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 0.000023886 0.000000143 0.000009357 2 6 -0.000009062 0.000003046 0.000023306 3 6 -0.000012709 -0.000013017 -0.000008761 4 6 0.000007991 -0.000006031 -0.000029688 5 6 0.000078832 -0.000015145 -0.000032724 6 6 0.000018358 -0.000047895 0.000019438 7 1 0.000000261 -0.000006223 0.000001417 8 6 0.000212811 0.000940961 -0.000072547 9 6 0.000697985 0.000366184 0.000340601 10 1 -0.000029223 -0.000102369 0.000019513 11 1 -0.000026493 -0.000064969 0.000002831 12 1 0.000001601 -0.000087678 0.000004978 13 1 -0.000001412 -0.000001646 0.000003048 14 1 0.000000509 -0.000002804 -0.000000398 15 1 -0.000000910 -0.000000383 0.000001682 16 1 0.000002176 -0.000000573 -0.000000295 17 1 -0.000205133 -0.000475843 -0.000068248 18 5 -0.001125762 -0.000434669 -0.000386397 19 1 0.000205685 -0.000034221 0.000103484 20 1 0.000160610 -0.000016868 0.000069403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125762 RMS 0.000247478 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000028( 1) 3 C 2 -0.000059( 2) 1 -0.000101( 20) 4 C 3 -0.000045( 3) 2 -0.000208( 21) 1 0.000208( 38) 0 5 C 4 -0.000030( 4) 3 -0.000145( 22) 2 0.000115( 39) 0 6 C 1 0.000063( 5) 2 0.000019( 23) 3 0.000385( 40) 0 7 H 6 -0.000001( 6) 1 0.000001( 24) 2 -0.000011( 41) 0 8 C 5 -0.000091( 7) 6 0.000173( 25) 1 -0.000255( 42) 0 9 C 8 0.000580( 8) 5 -0.000457( 26) 6 0.000172( 43) 0 10 H 9 0.000006( 9) 8 0.000040( 27) 5 -0.000188( 44) 0 11 H 9 0.000022( 10) 8 -0.000020( 28) 5 0.000116( 45) 0 12 H 8 -0.000004( 11) 5 0.000006( 29) 6 -0.000163( 46) 0 13 H 4 0.000000( 12) 5 0.000007( 30) 6 -0.000003( 47) 0 14 H 3 -0.000000( 13) 4 -0.000001( 31) 5 -0.000005( 48) 0 15 H 2 0.000002( 14) 1 0.000002( 32) 6 0.000001( 49) 0 16 H 1 -0.000002( 15) 2 0.000003( 33) 3 -0.000001( 50) 0 17 H 9 -0.000507( 16) 2 0.000299( 34) 3 0.000259( 51) 0 18 B 8 -0.000917( 17) 2 -0.000339( 35) 3 -0.000534( 52) 0 19 H 18 -0.000027( 18) 1 0.000239( 36) 2 0.000254( 53) 0 20 H 18 -0.000026( 19) 19 0.000105( 37) 1 0.000313( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000916610 RMS 0.000233039 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 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 0.07829 # 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 -2.347788 -0.069360 -0.256762 2 6 0 -2.348007 -0.069339 1.132741 3 6 0 -1.133890 -0.069444 1.815074 4 6 0 0.065500 -0.072023 1.116109 5 6 0 0.079820 -0.080972 -0.282528 6 6 0 -1.144953 -0.074605 -0.955208 7 1 0 -1.155355 -0.074574 -2.039774 8 6 0 1.330860 -0.117627 -1.084365 9 6 0 2.543415 -0.651920 -0.621864 10 1 0 3.254177 -1.065814 -1.323446 11 1 0 2.631212 -1.012761 0.394736 12 1 0 1.172876 -0.145896 -2.154473 13 1 0 0.996997 -0.045163 1.669418 14 1 0 -1.121544 -0.060187 2.898723 15 1 0 -3.282565 -0.063806 1.680533 16 1 0 -3.284579 -0.064180 -0.801532 17 1 0 3.540845 0.671152 -0.281276 18 5 0 2.519565 1.170009 -0.784572 19 1 0 2.058954 1.827124 0.091770 20 1 0 2.850888 1.604329 -1.842065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389503 0.000000 3 C 2.401261 1.392716 0.000000 4 C 2.776462 2.413566 1.388199 0.000000 5 C 2.427773 2.810243 2.423461 1.398739 0.000000 6 C 1.390923 2.409750 2.770310 2.399074 1.397358 7 H 2.145007 3.389291 3.854911 3.383798 2.147932 8 C 3.770903 4.295573 3.805794 2.538760 1.486400 9 C 4.939286 5.229154 4.449778 3.081703 2.551554 10 H 5.789020 6.197603 5.486183 4.136026 3.482810 11 H 5.109296 5.121262 4.133184 2.826349 2.799378 12 H 4.000280 4.817495 4.591767 3.453758 2.168678 13 H 3.859837 3.387869 2.135998 1.083771 2.156986 14 H 3.385388 2.150114 1.083759 2.141711 3.400598 15 H 2.151035 1.083285 2.152890 3.395317 3.893525 16 H 1.083687 2.149094 3.387052 3.860108 3.404237 17 H 5.935062 6.101340 5.176516 3.818772 3.541805 18 B 5.050321 5.376368 4.652112 3.343302 2.787357 19 H 4.810145 4.909327 4.094020 2.937667 2.774508 20 H 5.686884 6.219256 5.661682 4.395377 3.598779 6 7 8 9 10 6 C 0.000000 7 H 1.084616 0.000000 8 C 2.479553 2.663817 0.000000 9 C 3.748129 4.003086 1.403448 0.000000 10 H 4.524428 4.575987 2.157630 1.081068 0.000000 11 H 4.118484 4.598383 2.163313 1.082308 1.828401 12 H 2.610680 2.332146 1.082076 2.117387 2.422534 13 H 3.387843 4.288541 2.774894 2.830113 3.885077 14 H 3.854029 4.938634 4.677881 5.116308 6.163192 15 H 3.393617 4.285537 5.378778 6.291976 7.263395 16 H 2.145162 2.463117 4.624405 5.860310 6.635585 17 H 4.792394 5.069785 2.480153 1.691563 2.045812 18 B 3.873871 4.077935 1.777893 1.829336 2.414320 19 H 3.870110 4.300199 2.386518 2.624811 3.435183 20 H 4.424034 4.348308 2.418621 2.583426 2.749777 11 12 13 14 15 11 H 0.000000 12 H 3.062134 0.000000 13 H 2.287295 3.829259 0.000000 14 H 4.610914 5.550361 2.449414 0.000000 15 H 6.125892 5.879198 4.279617 2.480728 0.000000 16 H 6.109619 4.658973 4.943465 4.286097 2.482066 17 H 2.029775 3.127893 3.284734 5.690793 7.137772 18 B 2.483489 2.328478 3.133197 5.323319 6.423687 19 H 2.912767 3.118261 2.668742 4.642897 5.884862 20 H 3.449739 2.444711 4.299796 6.405146 7.267091 16 17 18 19 20 16 H 0.000000 17 H 6.884605 0.000000 18 B 5.933936 1.243052 0.000000 19 H 5.738323 1.916099 1.188250 0.000000 20 H 6.442870 1.944974 1.190252 2.101550 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9814131 1.0763371 0.9354132 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.3219206157 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.25D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000079 -0.000264 0.000062 Rot= 1.000000 -0.000038 0.000010 0.000082 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.369625104 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17054648D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.30D-02 4.57D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.53D-04 3.34D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.31D-09 5.14D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.95D-12 1.93D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.86D-15 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 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 0.000037169 0.000000723 0.000015008 2 6 -0.000014364 0.000004922 0.000037142 3 6 -0.000020677 -0.000017961 -0.000012754 4 6 0.000010464 -0.000011817 -0.000046700 5 6 0.000120245 -0.000032228 -0.000051552 6 6 0.000026219 -0.000072620 0.000029681 7 1 0.000000277 -0.000008726 0.000002145 8 6 0.000325466 0.001460760 -0.000112139 9 6 0.001100298 0.000580291 0.000532885 10 1 -0.000045279 -0.000161610 0.000028264 11 1 -0.000041849 -0.000104865 0.000004396 12 1 0.000001058 -0.000138763 0.000005715 13 1 -0.000002316 -0.000002820 0.000004624 14 1 0.000000797 -0.000003938 -0.000000542 15 1 -0.000001472 -0.000000638 0.000002612 16 1 0.000003312 -0.000000683 -0.000000308 17 1 -0.000322086 -0.000751459 -0.000105005 18 5 -0.001751215 -0.000662399 -0.000604869 19 1 0.000319292 -0.000050715 0.000165591 20 1 0.000254661 -0.000025455 0.000105804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001751215 RMS 0.000385917 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000045( 1) 3 C 2 -0.000089( 2) 1 -0.000139( 20) 4 C 3 -0.000068( 3) 2 -0.000307( 21) 1 0.000284( 38) 0 5 C 4 -0.000047( 4) 3 -0.000212( 22) 2 0.000162( 39) 0 6 C 1 0.000098( 5) 2 0.000036( 23) 3 0.000571( 40) 0 7 H 6 -0.000002( 6) 1 0.000001( 24) 2 -0.000016( 41) 0 8 C 5 -0.000134( 7) 6 0.000273( 25) 1 -0.000383( 42) 0 9 C 8 0.000915( 8) 5 -0.000705( 26) 6 0.000280( 43) 0 10 H 9 0.000012( 9) 8 0.000060( 27) 5 -0.000295( 44) 0 11 H 9 0.000035( 10) 8 -0.000030( 28) 5 0.000188( 45) 0 12 H 8 -0.000004( 11) 5 0.000008( 29) 6 -0.000259( 46) 0 13 H 4 0.000000( 12) 5 0.000011( 30) 6 -0.000005( 47) 0 14 H 3 -0.000001( 13) 4 -0.000002( 31) 5 -0.000007( 48) 0 15 H 2 0.000003( 14) 1 0.000003( 32) 6 0.000001( 49) 0 16 H 1 -0.000003( 15) 2 0.000004( 33) 3 -0.000001( 50) 0 17 H 9 -0.000800( 16) 2 0.000472( 34) 3 0.000417( 51) 0 18 B 8 -0.001411( 17) 2 -0.000539( 35) 3 -0.000854( 52) 0 19 H 18 -0.000037( 18) 1 0.000371( 36) 2 0.000395( 53) 0 20 H 18 -0.000037( 19) 19 0.000167( 37) 1 0.000494( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001411088 RMS 0.000362181 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 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 0.11744 # 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 -2.347739 -0.069358 -0.256742 2 6 0 -2.348027 -0.069333 1.132791 3 6 0 -1.133919 -0.069468 1.815058 4 6 0 0.065513 -0.072041 1.116046 5 6 0 0.079981 -0.081020 -0.282597 6 6 0 -1.144920 -0.074702 -0.955168 7 1 0 -1.155352 -0.074711 -2.039740 8 6 0 1.331302 -0.115664 -1.084510 9 6 0 2.544895 -0.651130 -0.621148 10 1 0 3.253488 -1.068432 -1.323029 11 1 0 2.630549 -1.014470 0.394832 12 1 0 1.172877 -0.148134 -2.154450 13 1 0 0.996959 -0.045211 1.669492 14 1 0 -1.121531 -0.060248 2.898715 15 1 0 -3.282589 -0.063816 1.680575 16 1 0 -3.284527 -0.064190 -0.801537 17 1 0 3.535697 0.659038 -0.282938 18 5 0 2.516994 1.169034 -0.785465 19 1 0 2.064025 1.826399 0.094540 20 1 0 2.855024 1.603959 -1.840455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389533 0.000000 3 C 2.401190 1.392676 0.000000 4 C 2.776389 2.413599 1.388258 0.000000 5 C 2.427885 2.810459 2.423601 1.398747 0.000000 6 C 1.390899 2.409786 2.770253 2.398975 1.397416 7 H 2.144970 3.389315 3.854861 3.383711 2.147937 8 C 3.771297 4.296048 3.806171 2.539009 1.486630 9 C 4.940558 5.230245 4.450516 3.082291 2.552537 10 H 5.788684 6.197275 5.485878 4.135827 3.482619 11 H 5.108927 5.120946 4.132952 2.826258 2.799221 12 H 4.000279 4.817564 4.591784 3.453720 2.168584 13 H 3.859788 3.387855 2.135982 1.083796 2.157032 14 H 3.385348 2.150084 1.083768 2.141757 3.400708 15 H 2.151087 1.083284 2.152882 3.395372 3.893740 16 H 1.083697 2.149112 3.386991 3.860046 3.404334 17 H 5.928411 6.095327 5.170843 3.812323 3.534071 18 B 5.047652 5.374168 4.650351 3.341522 2.784699 19 H 4.814661 4.913040 4.096503 2.939659 2.777933 20 H 5.690068 6.221884 5.663461 4.396731 3.600964 6 7 8 9 10 6 C 0.000000 7 H 1.084622 0.000000 8 C 2.479936 2.664130 0.000000 9 C 3.749476 4.004558 1.405075 0.000000 10 H 4.524248 4.575918 2.158578 1.081149 0.000000 11 H 4.118232 4.598188 2.164335 1.082390 1.828116 12 H 2.610718 2.332209 1.082093 2.118125 2.422221 13 H 3.387825 4.288556 2.775117 2.830242 3.885111 14 H 3.853982 4.938592 4.678199 5.116762 6.162820 15 H 3.393654 4.285557 5.379254 6.293046 7.263002 16 H 2.145141 2.463056 4.624781 5.861672 6.635217 17 H 4.785231 5.062675 2.470230 1.677085 2.036070 18 B 3.871084 4.075075 1.773624 1.827779 2.416124 19 H 3.874713 4.305086 2.387185 2.623279 3.435749 20 H 4.427323 4.352099 2.418736 2.582308 2.751032 11 12 13 14 15 11 H 0.000000 12 H 3.061729 0.000000 13 H 2.287540 3.829369 0.000000 14 H 4.610649 5.550361 2.449330 0.000000 15 H 6.125527 5.879260 4.279603 2.480735 0.000000 16 H 6.109211 4.658955 4.943426 4.286074 2.482113 17 H 2.019726 3.120417 3.279198 5.685954 7.132105 18 B 2.484690 2.327167 3.132365 5.321953 6.421560 19 H 2.912330 3.122640 2.668712 4.644417 5.888523 20 H 3.450082 2.449090 4.300220 6.406428 7.269761 16 17 18 19 20 16 H 0.000000 17 H 6.878041 0.000000 18 B 5.931168 1.245144 0.000000 19 H 5.743195 1.915996 1.188158 0.000000 20 H 6.446407 1.944749 1.190138 2.102229 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9830542 1.0765346 0.9354896 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.3530790890 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.25D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000077 -0.000268 0.000061 Rot= 1.000000 -0.000039 0.000009 0.000083 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.369684836 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16851791D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.29D-02 4.57D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 3.33D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.25D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.32D-09 5.10D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.94D-12 1.92D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.81D-15 7.90D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 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 0.000049731 0.000002262 0.000020361 2 6 -0.000019927 0.000006891 0.000051542 3 6 -0.000029144 -0.000022667 -0.000016611 4 6 0.000013416 -0.000018750 -0.000063769 5 6 0.000162889 -0.000053914 -0.000071518 6 6 0.000032364 -0.000098280 0.000040527 7 1 0.000000204 -0.000011686 0.000002920 8 6 0.000435664 0.002012130 -0.000156606 9 6 0.001546007 0.000809701 0.000742804 10 1 -0.000063804 -0.000226207 0.000036953 11 1 -0.000059540 -0.000150275 0.000005324 12 1 -0.000000121 -0.000194004 0.000006848 13 1 -0.000003177 -0.000004348 0.000006300 14 1 0.000001004 -0.000005023 -0.000000656 15 1 -0.000002044 -0.000000965 0.000003614 16 1 0.000004345 -0.000000755 -0.000000308 17 1 -0.000450115 -0.001052299 -0.000144670 18 5 -0.002415127 -0.000886468 -0.000838956 19 1 0.000441159 -0.000069186 0.000230265 20 1 0.000356217 -0.000036156 0.000145635 ------------------------------------------------------------------- Cartesian Forces: Max 0.002415127 RMS 0.000533785 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000064( 1) 3 C 2 -0.000118( 2) 1 -0.000166( 20) 4 C 3 -0.000089( 3) 2 -0.000398( 21) 1 0.000326( 38) 0 5 C 4 -0.000064( 4) 3 -0.000275( 22) 2 0.000193( 39) 0 6 C 1 0.000133( 5) 2 0.000058( 23) 3 0.000745( 40) 0 7 H 6 -0.000003( 6) 1 0.000000( 24) 2 -0.000021( 41) 0 8 C 5 -0.000176( 7) 6 0.000380( 25) 1 -0.000513( 42) 0 9 C 8 0.001287( 8) 5 -0.000971( 26) 6 0.000412( 43) 0 10 H 9 0.000018( 9) 8 0.000079( 27) 5 -0.000413( 44) 0 11 H 9 0.000049( 10) 8 -0.000042( 28) 5 0.000269( 45) 0 12 H 8 -0.000004( 11) 5 0.000008( 29) 6 -0.000361( 46) 0 13 H 4 0.000000( 12) 5 0.000014( 30) 6 -0.000008( 47) 0 14 H 3 -0.000001( 13) 4 -0.000002( 31) 5 -0.000009( 48) 0 15 H 2 0.000004( 14) 1 0.000004( 32) 6 0.000002( 49) 0 16 H 1 -0.000004( 15) 2 0.000005( 33) 3 -0.000001( 50) 0 17 H 9 -0.001119( 16) 2 0.000660( 34) 3 0.000591( 51) 0 18 B 8 -0.001924( 17) 2 -0.000761( 35) 3 -0.001219( 52) 0 19 H 18 -0.000050( 18) 1 0.000512( 36) 2 0.000543( 53) 0 20 H 18 -0.000050( 19) 19 0.000236( 37) 1 0.000689( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001923503 RMS 0.000499966 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 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 0.15658 # 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 -2.347691 -0.069355 -0.256723 2 6 0 -2.348046 -0.069326 1.132841 3 6 0 -1.133947 -0.069489 1.815042 4 6 0 0.065526 -0.072060 1.115984 5 6 0 0.080137 -0.081075 -0.282667 6 6 0 -1.144890 -0.074796 -0.955129 7 1 0 -1.155351 -0.074845 -2.039706 8 6 0 1.331724 -0.113719 -1.084658 9 6 0 2.546395 -0.650339 -0.620427 10 1 0 3.252773 -1.071064 -1.322630 11 1 0 2.629863 -1.016231 0.394909 12 1 0 1.172862 -0.150382 -2.154415 13 1 0 0.996923 -0.045263 1.669564 14 1 0 -1.121520 -0.060304 2.898708 15 1 0 -3.282612 -0.063828 1.680617 16 1 0 -3.284478 -0.064198 -0.801540 17 1 0 3.530505 0.646841 -0.284595 18 5 0 2.514446 1.168103 -0.786353 19 1 0 2.069083 1.825655 0.097264 20 1 0 2.859170 1.603561 -1.838829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389564 0.000000 3 C 2.401121 1.392636 0.000000 4 C 2.776319 2.413632 1.388317 0.000000 5 C 2.427995 2.810671 2.423740 1.398756 0.000000 6 C 1.390874 2.409820 2.770198 2.398880 1.397475 7 H 2.144933 3.389338 3.854811 3.383627 2.147942 8 C 3.771676 4.296507 3.806540 2.539255 1.486851 9 C 4.941852 5.231355 4.451271 3.082895 2.553541 10 H 5.788332 6.196934 5.485568 4.135625 3.482416 11 H 5.108546 5.120621 4.132719 2.826170 2.799059 12 H 4.000262 4.817615 4.591786 3.453670 2.168477 13 H 3.859742 3.387841 2.135968 1.083822 2.157078 14 H 3.385309 2.150054 1.083776 2.141803 3.400817 15 H 2.151137 1.083283 2.152873 3.395424 3.893952 16 H 1.083707 2.149130 3.386932 3.859985 3.404431 17 H 5.921731 6.089284 5.165144 3.805853 3.526316 18 B 5.045017 5.371999 4.648620 3.339776 2.782087 19 H 4.819157 4.916747 4.098992 2.941658 2.781345 20 H 5.693251 6.224506 5.665232 4.398076 3.603147 6 7 8 9 10 6 C 0.000000 7 H 1.084628 0.000000 8 C 2.480304 2.664426 0.000000 9 C 3.750848 4.006053 1.406733 0.000000 10 H 4.524052 4.575828 2.159530 1.081234 0.000000 11 H 4.117969 4.597978 2.165366 1.082475 1.827830 12 H 2.610742 2.332261 1.082110 2.118883 2.421889 13 H 3.387809 4.288572 2.775341 2.830379 3.885146 14 H 3.853935 4.938552 4.678511 5.117232 6.162449 15 H 3.393690 4.285577 5.379714 6.294134 7.262595 16 H 2.145120 2.462997 4.625141 5.863057 6.634830 17 H 4.778043 5.055540 2.460323 1.662508 2.026289 18 B 3.868337 4.072250 1.769431 1.826276 2.417971 19 H 3.879288 4.309933 2.387846 2.621728 3.436306 20 H 4.430610 4.355889 2.418866 2.581162 2.752272 11 12 13 14 15 11 H 0.000000 12 H 3.061306 0.000000 13 H 2.287798 3.829467 0.000000 14 H 4.610389 5.550347 2.449249 0.000000 15 H 6.125152 5.879304 4.279589 2.480741 0.000000 16 H 6.108788 4.658925 4.943390 4.286051 2.482157 17 H 2.009649 3.112920 3.273650 5.681093 7.126407 18 B 2.485964 2.325907 3.131560 5.320612 6.419461 19 H 2.911938 3.126979 2.668706 4.645953 5.892181 20 H 3.450431 2.453476 4.300629 6.407699 7.272425 16 17 18 19 20 16 H 0.000000 17 H 6.871448 0.000000 18 B 5.928433 1.247337 0.000000 19 H 5.748044 1.916030 1.188067 0.000000 20 H 6.449945 1.944646 1.190027 2.102860 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9846402 1.0767254 0.9355626 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.3834995006 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.25D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000075 -0.000271 0.000060 Rot= 1.000000 -0.000039 0.000009 0.000084 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.369764835 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16609913D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.29D-02 4.58D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 3.33D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.09D-06 1.24D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.33D-09 5.06D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.94D-12 1.91D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.76D-15 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 343 with 63 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 0.000061902 0.000004585 0.000025570 2 6 -0.000025707 0.000009011 0.000066596 3 6 -0.000038149 -0.000027053 -0.000020340 4 6 0.000016506 -0.000026769 -0.000081109 5 6 0.000206805 -0.000080402 -0.000092678 6 6 0.000037021 -0.000124839 0.000051889 7 1 0.000000065 -0.000014903 0.000003730 8 6 0.000542799 0.002594608 -0.000205965 9 6 0.002035279 0.001054101 0.000970400 10 1 -0.000084923 -0.000296166 0.000045482 11 1 -0.000079708 -0.000201291 0.000005548 12 1 -0.000001991 -0.000253517 0.000008597 13 1 -0.000004029 -0.000006180 0.000008055 14 1 0.000001154 -0.000006073 -0.000000746 15 1 -0.000002629 -0.000001363 0.000004678 16 1 0.000005300 -0.000000793 -0.000000276 17 1 -0.000589186 -0.001378171 -0.000187174 18 5 -0.003116708 -0.001105836 -0.001088571 19 1 0.000571140 -0.000089937 0.000297284 20 1 0.000465058 -0.000049012 0.000189030 ------------------------------------------------------------------- Cartesian Forces: Max 0.003116708 RMS 0.000691021 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000086( 1) 3 C 2 -0.000145( 2) 1 -0.000184( 20) 4 C 3 -0.000109( 3) 2 -0.000482( 21) 1 0.000330( 38) 0 5 C 4 -0.000082( 4) 3 -0.000335( 22) 2 0.000207( 39) 0 6 C 1 0.000169( 5) 2 0.000086( 23) 3 0.000906( 40) 0 7 H 6 -0.000004( 6) 1 0.000000( 24) 2 -0.000027( 41) 0 8 C 5 -0.000217( 7) 6 0.000495( 25) 1 -0.000646( 42) 0 9 C 8 0.001694( 8) 5 -0.001255( 26) 6 0.000569( 43) 0 10 H 9 0.000025( 9) 8 0.000098( 27) 5 -0.000542( 44) 0 11 H 9 0.000064( 10) 8 -0.000055( 28) 5 0.000361( 45) 0 12 H 8 -0.000005( 11) 5 0.000006( 29) 6 -0.000472( 46) 0 13 H 4 0.000000( 12) 5 0.000018( 30) 6 -0.000011( 47) 0 14 H 3 -0.000001( 13) 4 -0.000002( 31) 5 -0.000011( 48) 0 15 H 2 0.000005( 14) 1 0.000006( 32) 6 0.000002( 49) 0 16 H 1 -0.000004( 15) 2 0.000006( 33) 3 -0.000001( 50) 0 17 H 9 -0.001465( 16) 2 0.000862( 34) 3 0.000781( 51) 0 18 B 8 -0.002453( 17) 2 -0.001005( 35) 3 -0.001629( 52) 0 19 H 18 -0.000066( 18) 1 0.000661( 36) 2 0.000697( 53) 0 20 H 18 -0.000065( 19) 19 0.000312( 37) 1 0.000898( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002453033 RMS 0.000646849 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 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.19573 # 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 -2.347646 -0.069351 -0.256704 2 6 0 -2.348065 -0.069319 1.132891 3 6 0 -1.133976 -0.069508 1.815027 4 6 0 0.065538 -0.072080 1.115924 5 6 0 0.080289 -0.081139 -0.282736 6 6 0 -1.144864 -0.074888 -0.955091 7 1 0 -1.155351 -0.074976 -2.039674 8 6 0 1.332125 -0.111791 -1.084809 9 6 0 2.547915 -0.649551 -0.619704 10 1 0 3.252032 -1.073708 -1.322249 11 1 0 2.629154 -1.018043 0.394968 12 1 0 1.172834 -0.152639 -2.154368 13 1 0 0.996887 -0.045320 1.669636 14 1 0 -1.121511 -0.060357 2.898702 15 1 0 -3.282635 -0.063840 1.680658 16 1 0 -3.284433 -0.064204 -0.801542 17 1 0 3.525272 0.634568 -0.286247 18 5 0 2.511920 1.167214 -0.787239 19 1 0 2.074126 1.824892 0.099942 20 1 0 2.863320 1.603136 -1.837188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389595 0.000000 3 C 2.401055 1.392596 0.000000 4 C 2.776252 2.413664 1.388375 0.000000 5 C 2.428103 2.810879 2.423878 1.398767 0.000000 6 C 1.390848 2.409852 2.770144 2.398788 1.397534 7 H 2.144896 3.389360 3.854764 3.383545 2.147947 8 C 3.772038 4.296952 3.806900 2.539497 1.487062 9 C 4.943169 5.232483 4.452043 3.083516 2.554568 10 H 5.787963 6.196579 5.485251 4.135419 3.482202 11 H 5.108153 5.120284 4.132485 2.826084 2.798889 12 H 4.000231 4.817649 4.591773 3.453608 2.168358 13 H 3.859698 3.387828 2.135955 1.083847 2.157125 14 H 3.385273 2.150025 1.083785 2.141849 3.400926 15 H 2.151188 1.083282 2.152864 3.395476 3.894159 16 H 1.083718 2.149148 3.386875 3.859927 3.404526 17 H 5.915027 6.083215 5.159426 3.799368 3.518545 18 B 5.042414 5.369857 4.646916 3.338063 2.779521 19 H 4.823632 4.920447 4.101486 2.943663 2.784741 20 H 5.696429 6.227119 5.666991 4.399410 3.605324 6 7 8 9 10 6 C 0.000000 7 H 1.084634 0.000000 8 C 2.480658 2.664706 0.000000 9 C 3.752245 4.007571 1.408422 0.000000 10 H 4.523842 4.575717 2.160487 1.081323 0.000000 11 H 4.117695 4.597752 2.166406 1.082564 1.827542 12 H 2.610754 2.332301 1.082127 2.119661 2.421540 13 H 3.387796 4.288588 2.775566 2.830522 3.885181 14 H 3.853891 4.938513 4.678817 5.117716 6.162076 15 H 3.393724 4.285596 5.380160 6.295239 7.262173 16 H 2.145098 2.462940 4.625485 5.864467 6.634426 17 H 4.770834 5.048385 2.450438 1.647842 2.016475 18 B 3.865626 4.069460 1.765309 1.824828 2.419862 19 H 3.883833 4.314739 2.388502 2.620159 3.436855 20 H 4.433892 4.359676 2.419009 2.579989 2.753498 11 12 13 14 15 11 H 0.000000 12 H 3.060867 0.000000 13 H 2.288069 3.829554 0.000000 14 H 4.610134 5.550320 2.449172 0.000000 15 H 6.124765 5.879330 4.279577 2.480746 0.000000 16 H 6.108350 4.658882 4.943357 4.286029 2.482201 17 H 1.999552 3.105405 3.268097 5.676215 7.120681 18 B 2.487308 2.324695 3.130782 5.319296 6.417389 19 H 2.911593 3.131273 2.668722 4.647507 5.895835 20 H 3.450787 2.457863 4.301022 6.408958 7.275082 16 17 18 19 20 16 H 0.000000 17 H 6.864830 0.000000 18 B 5.925732 1.249634 0.000000 19 H 5.752869 1.916204 1.187979 0.000000 20 H 6.453483 1.944665 1.189918 2.103444 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9861713 1.0769097 0.9356324 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.4132006087 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.25D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000073 -0.000274 0.000060 Rot= 1.000000 -0.000039 0.000009 0.000084 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.369866510 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16331531D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.29D-02 4.58D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.55D-04 3.32D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.09D-06 1.24D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.34D-09 5.00D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.94D-12 1.89D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.72D-15 7.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 342 with 63 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 0.000073779 0.000007610 0.000030637 2 6 -0.000031669 0.000011276 0.000082283 3 6 -0.000047661 -0.000031093 -0.000023926 4 6 0.000019676 -0.000035830 -0.000098715 5 6 0.000251938 -0.000111636 -0.000115031 6 6 0.000040251 -0.000152196 0.000063699 7 1 -0.000000138 -0.000018322 0.000004571 8 6 0.000646239 0.003207474 -0.000260245 9 6 0.002568377 0.001312545 0.001215751 10 1 -0.000108796 -0.000371505 0.000053796 11 1 -0.000102510 -0.000258038 0.000004974 12 1 -0.000004580 -0.000317207 0.000011043 13 1 -0.000004872 -0.000008301 0.000009878 14 1 0.000001253 -0.000007087 -0.000000810 15 1 -0.000003228 -0.000001831 0.000005799 16 1 0.000006187 -0.000000800 -0.000000213 17 1 -0.000739062 -0.001728676 -0.000232463 18 5 -0.003855008 -0.001319178 -0.001353430 19 1 0.000708953 -0.000113104 0.000366379 20 1 0.000580870 -0.000064100 0.000236021 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855008 RMS 0.000857497 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000111( 1) 3 C 2 -0.000172( 2) 1 -0.000193( 20) 4 C 3 -0.000129( 3) 2 -0.000562( 21) 1 0.000294( 38) 0 5 C 4 -0.000101( 4) 3 -0.000393( 22) 2 0.000203( 39) 0 6 C 1 0.000207( 5) 2 0.000118( 23) 3 0.001053( 40) 0 7 H 6 -0.000005( 6) 1 -0.000000( 24) 2 -0.000033( 41) 0 8 C 5 -0.000257( 7) 6 0.000616( 25) 1 -0.000781( 42) 0 9 C 8 0.002139( 8) 5 -0.001556( 26) 6 0.000754( 43) 0 10 H 9 0.000032( 9) 8 0.000115( 27) 5 -0.000681( 44) 0 11 H 9 0.000080( 10) 8 -0.000071( 28) 5 0.000464( 45) 0 12 H 8 -0.000006( 11) 5 0.000004( 29) 6 -0.000591( 46) 0 13 H 4 0.000001( 12) 5 0.000023( 30) 6 -0.000015( 47) 0 14 H 3 -0.000001( 13) 4 -0.000003( 31) 5 -0.000013( 48) 0 15 H 2 0.000006( 14) 1 0.000007( 32) 6 0.000003( 49) 0 16 H 1 -0.000005( 15) 2 0.000007( 33) 3 -0.000001( 50) 0 17 H 9 -0.001837( 16) 2 0.001078( 34) 3 0.000985( 51) 0 18 B 8 -0.002999( 17) 2 -0.001273( 35) 3 -0.002086( 52) 0 19 H 18 -0.000084( 18) 1 0.000817( 36) 2 0.000857( 53) 0 20 H 18 -0.000083( 19) 19 0.000396( 37) 1 0.001120( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002998585 RMS 0.000803236 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 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.23487 # 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 -2.347603 -0.069346 -0.256686 2 6 0 -2.348084 -0.069313 1.132940 3 6 0 -1.134004 -0.069526 1.815013 4 6 0 0.065550 -0.072102 1.115866 5 6 0 0.080438 -0.081208 -0.282804 6 6 0 -1.144842 -0.074979 -0.955053 7 1 0 -1.155353 -0.075106 -2.039641 8 6 0 1.332507 -0.109879 -1.084963 9 6 0 2.549455 -0.648764 -0.618976 10 1 0 3.251263 -1.076367 -1.321885 11 1 0 2.628419 -1.019904 0.395009 12 1 0 1.172792 -0.154903 -2.154310 13 1 0 0.996853 -0.045381 1.669706 14 1 0 -1.121503 -0.060406 2.898697 15 1 0 -3.282658 -0.063854 1.680700 16 1 0 -3.284390 -0.064209 -0.801543 17 1 0 3.520004 0.622225 -0.287896 18 5 0 2.509414 1.166365 -0.788121 19 1 0 2.079152 1.824110 0.102572 20 1 0 2.867471 1.602683 -1.835533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389626 0.000000 3 C 2.400991 1.392556 0.000000 4 C 2.776186 2.413696 1.388432 0.000000 5 C 2.428211 2.811084 2.424014 1.398779 0.000000 6 C 1.390820 2.409883 2.770092 2.398699 1.397594 7 H 2.144860 3.389382 3.854718 3.383465 2.147951 8 C 3.772386 4.297381 3.807252 2.539735 1.487265 9 C 4.944508 5.233628 4.452830 3.084153 2.555617 10 H 5.787577 6.196210 5.484928 4.135208 3.481977 11 H 5.107745 5.119936 4.132246 2.825998 2.798712 12 H 4.000185 4.817666 4.591746 3.453533 2.168226 13 H 3.859656 3.387816 2.135943 1.083872 2.157173 14 H 3.385239 2.149995 1.083794 2.141895 3.401036 15 H 2.151237 1.083282 2.152855 3.395526 3.894363 16 H 1.083728 2.149167 3.386820 3.859872 3.404622 17 H 5.908304 6.077126 5.153692 3.792874 3.510763 18 B 5.039843 5.367743 4.645238 3.336382 2.776996 19 H 4.828085 4.924137 4.103984 2.945672 2.788119 20 H 5.699599 6.229720 5.668737 4.400730 3.607493 6 7 8 9 10 6 C 0.000000 7 H 1.084640 0.000000 8 C 2.480998 2.664970 0.000000 9 C 3.753666 4.009112 1.410143 0.000000 10 H 4.523614 4.575583 2.161448 1.081416 0.000000 11 H 4.117408 4.597509 2.167452 1.082657 1.827251 12 H 2.610753 2.332332 1.082146 2.120461 2.421172 13 H 3.387786 4.288605 2.775792 2.830673 3.885217 14 H 3.853848 4.938476 4.679119 5.118214 6.161702 15 H 3.393755 4.285615 5.380591 6.296362 7.261737 16 H 2.145075 2.462886 4.625813 5.865900 6.634002 17 H 4.763610 5.041214 2.440581 1.633093 2.006632 18 B 3.862951 4.066703 1.761257 1.823433 2.421795 19 H 3.888348 4.319505 2.389149 2.618573 3.437396 20 H 4.437167 4.363456 2.419161 2.578790 2.754713 11 12 13 14 15 11 H 0.000000 12 H 3.060410 0.000000 13 H 2.288352 3.829628 0.000000 14 H 4.609881 5.550279 2.449097 0.000000 15 H 6.124367 5.879339 4.279565 2.480750 0.000000 16 H 6.107896 4.658828 4.943326 4.286008 2.482243 17 H 1.989440 3.097876 3.262544 5.671326 7.114934 18 B 2.488721 2.323528 3.130029 5.318002 6.415342 19 H 2.911294 3.135523 2.668759 4.649075 5.899483 20 H 3.451149 2.462248 4.301398 6.410203 7.277728 16 17 18 19 20 16 H 0.000000 17 H 6.858193 0.000000 18 B 5.923062 1.252040 0.000000 19 H 5.757669 1.916520 1.187893 0.000000 20 H 6.457016 1.944808 1.189811 2.103980 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9876481 1.0770879 0.9356991 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.4422077726 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.24D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000071 -0.000278 0.000059 Rot= 1.000000 -0.000039 0.000009 0.000085 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.369991238 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16020281D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-02 4.58D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.55D-04 3.32D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.10D-06 1.23D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.36D-09 4.93D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.94D-12 1.86D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.67D-15 7.77D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 343 with 63 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 0.000085394 0.000011275 0.000035541 2 6 -0.000037774 0.000013673 0.000098550 3 6 -0.000057628 -0.000034780 -0.000027357 4 6 0.000022920 -0.000045891 -0.000116543 5 6 0.000298218 -0.000147466 -0.000138559 6 6 0.000042092 -0.000180257 0.000075896 7 1 -0.000000402 -0.000021919 0.000005439 8 6 0.000745371 0.003849802 -0.000319436 9 6 0.003145242 0.001583672 0.001478826 10 1 -0.000135579 -0.000452213 0.000061838 11 1 -0.000128106 -0.000320613 0.000003511 12 1 -0.000007904 -0.000384914 0.000014251 13 1 -0.000005703 -0.000010706 0.000011759 14 1 0.000001308 -0.000008064 -0.000000848 15 1 -0.000003840 -0.000002367 0.000006971 16 1 0.000007010 -0.000000780 -0.000000119 17 1 -0.000899317 -0.002103109 -0.000280425 18 5 -0.004628812 -0.001525088 -0.001633149 19 1 0.000854231 -0.000138771 0.000437278 20 1 0.000703279 -0.000081485 0.000286576 ------------------------------------------------------------------- Cartesian Forces: Max 0.004628812 RMS 0.001033004 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000138( 1) 3 C 2 -0.000199( 2) 1 -0.000194( 20) 4 C 3 -0.000148( 3) 2 -0.000636( 21) 1 0.000214( 38) 0 5 C 4 -0.000121( 4) 3 -0.000448( 22) 2 0.000178( 39) 0 6 C 1 0.000245( 5) 2 0.000155( 23) 3 0.001184( 40) 0 7 H 6 -0.000005( 6) 1 -0.000001( 24) 2 -0.000039( 41) 0 8 C 5 -0.000295( 7) 6 0.000744( 25) 1 -0.000919( 42) 0 9 C 8 0.002620( 8) 5 -0.001875( 26) 6 0.000968( 43) 0 10 H 9 0.000039( 9) 8 0.000130( 27) 5 -0.000831( 44) 0 11 H 9 0.000097( 10) 8 -0.000089( 28) 5 0.000578( 45) 0 12 H 8 -0.000007( 11) 5 -0.000001( 29) 6 -0.000717( 46) 0 13 H 4 0.000001( 12) 5 0.000027( 30) 6 -0.000019( 47) 0 14 H 3 -0.000001( 13) 4 -0.000003( 31) 5 -0.000014( 48) 0 15 H 2 0.000007( 14) 1 0.000008( 32) 6 0.000004( 49) 0 16 H 1 -0.000006( 15) 2 0.000007( 33) 3 -0.000001( 50) 0 17 H 9 -0.002234( 16) 2 0.001307( 34) 3 0.001205( 51) 0 18 B 8 -0.003559( 17) 2 -0.001564( 35) 3 -0.002591( 52) 0 19 H 18 -0.000106( 18) 1 0.000980( 36) 2 0.001022( 53) 0 20 H 18 -0.000102( 19) 19 0.000486( 37) 1 0.001355( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003558877 RMS 0.000969508 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 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.27402 # 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 -2.347561 -0.069340 -0.256669 2 6 0 -2.348103 -0.069306 1.132988 3 6 0 -1.134033 -0.069543 1.815000 4 6 0 0.065561 -0.072126 1.115809 5 6 0 0.080584 -0.081284 -0.282873 6 6 0 -1.144823 -0.075067 -0.955015 7 1 0 -1.155356 -0.075235 -2.039610 8 6 0 1.332870 -0.107983 -1.085120 9 6 0 2.551015 -0.647981 -0.618244 10 1 0 3.250468 -1.079041 -1.321537 11 1 0 2.627659 -1.021815 0.395033 12 1 0 1.172737 -0.157172 -2.154241 13 1 0 0.996820 -0.045446 1.669775 14 1 0 -1.121495 -0.060452 2.898692 15 1 0 -3.282680 -0.063868 1.680741 16 1 0 -3.284350 -0.064213 -0.801543 17 1 0 3.514704 0.609818 -0.289542 18 5 0 2.506928 1.165556 -0.789001 19 1 0 2.084161 1.823309 0.105158 20 1 0 2.871620 1.602204 -1.833865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389657 0.000000 3 C 2.400929 1.392518 0.000000 4 C 2.776123 2.413726 1.388488 0.000000 5 C 2.428316 2.811285 2.424150 1.398792 0.000000 6 C 1.390792 2.409912 2.770042 2.398614 1.397654 7 H 2.144823 3.389404 3.854673 3.383388 2.147955 8 C 3.772718 4.297797 3.807595 2.539969 1.487459 9 C 4.945868 5.234791 4.453633 3.084806 2.556687 10 H 5.787173 6.195825 5.484596 4.134993 3.481739 11 H 5.107322 5.119575 4.132003 2.825911 2.798525 12 H 4.000125 4.817666 4.591704 3.453447 2.168082 13 H 3.859617 3.387804 2.135932 1.083898 2.157221 14 H 3.385206 2.149966 1.083803 2.141941 3.401144 15 H 2.151286 1.083281 2.152846 3.395576 3.894564 16 H 1.083738 2.149185 3.386767 3.859819 3.404716 17 H 5.901567 6.071022 5.147949 3.786377 3.502977 18 B 5.037302 5.365654 4.643585 3.334731 2.774512 19 H 4.832515 4.927817 4.106485 2.947683 2.791480 20 H 5.702759 6.232308 5.670468 4.402036 3.609652 6 7 8 9 10 6 C 0.000000 7 H 1.084645 0.000000 8 C 2.481325 2.665219 0.000000 9 C 3.755111 4.010673 1.411895 0.000000 10 H 4.523370 4.575427 2.162412 1.081512 0.000000 11 H 4.117108 4.597248 2.168506 1.082754 1.826959 12 H 2.610741 2.332353 1.082166 2.121281 2.420785 13 H 3.387777 4.288622 2.776019 2.830830 3.885253 14 H 3.853806 4.938440 4.679415 5.118727 6.161324 15 H 3.393784 4.285632 5.381007 6.297501 7.261286 16 H 2.145052 2.462833 4.626127 5.867356 6.633559 17 H 4.756376 5.034033 2.430758 1.618270 1.996767 18 B 3.860309 4.063977 1.757271 1.822091 2.423770 19 H 3.892831 4.324229 2.389788 2.616971 3.437930 20 H 4.440431 4.367226 2.419320 2.577567 2.755917 11 12 13 14 15 11 H 0.000000 12 H 3.059935 0.000000 13 H 2.288645 3.829690 0.000000 14 H 4.609630 5.550225 2.449025 0.000000 15 H 6.123954 5.879331 4.279554 2.480754 0.000000 16 H 6.107425 4.658761 4.943297 4.285988 2.482284 17 H 1.979322 3.090338 3.256997 5.666431 7.109170 18 B 2.490201 2.322404 3.129302 5.316731 6.413320 19 H 2.911039 3.139727 2.668816 4.650658 5.903125 20 H 3.451518 2.466627 4.301757 6.411434 7.280361 16 17 18 19 20 16 H 0.000000 17 H 6.851540 0.000000 18 B 5.920421 1.254559 0.000000 19 H 5.762443 1.916978 1.187809 0.000000 20 H 6.460542 1.945076 1.189707 2.104469 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9890713 1.0772600 0.9357630 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.4705459397 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.24D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000069 -0.000281 0.000058 Rot= 1.000000 -0.000039 0.000009 0.000086 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.370140355 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15680953D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-02 4.59D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.56D-04 3.31D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.10D-06 1.22D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.37D-09 4.85D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.95D-12 1.83D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.63D-15 7.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 342 with 63 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 0.000096759 0.000015523 0.000040259 2 6 -0.000043981 0.000016190 0.000115330 3 6 -0.000067986 -0.000038117 -0.000030630 4 6 0.000026246 -0.000056908 -0.000134537 5 6 0.000345566 -0.000187680 -0.000163227 6 6 0.000042591 -0.000208930 0.000088418 7 1 -0.000000725 -0.000025672 0.000006329 8 6 0.000839635 0.004520443 -0.000383473 9 6 0.003765367 0.001865731 0.001759447 10 1 -0.000165415 -0.000538241 0.000069544 11 1 -0.000156655 -0.000389072 0.000001072 12 1 -0.000011969 -0.000456427 0.000018278 13 1 -0.000006518 -0.000013387 0.000013685 14 1 0.000001320 -0.000009004 -0.000000863 15 1 -0.000004461 -0.000002968 0.000008186 16 1 0.000007773 -0.000000739 0.000000004 17 1 -0.001069323 -0.002500404 -0.000330888 18 5 -0.005436613 -0.001722128 -0.001927246 19 1 0.001006532 -0.000166989 0.000509695 20 1 0.000831857 -0.000101221 0.000340617 ------------------------------------------------------------------- Cartesian Forces: Max 0.005436613 RMS 0.001217238 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000167( 1) 3 C 2 -0.000224( 2) 1 -0.000187( 20) 4 C 3 -0.000167( 3) 2 -0.000706( 21) 1 0.000085( 38) 0 5 C 4 -0.000141( 4) 3 -0.000502( 22) 2 0.000131( 39) 0 6 C 1 0.000284( 5) 2 0.000196( 23) 3 0.001295( 40) 0 7 H 6 -0.000006( 6) 1 -0.000001( 24) 2 -0.000046( 41) 0 8 C 5 -0.000333( 7) 6 0.000878( 25) 1 -0.001060( 42) 0 9 C 8 0.003139( 8) 5 -0.002212( 26) 6 0.001212( 43) 0 10 H 9 0.000046( 9) 8 0.000144( 27) 5 -0.000991( 44) 0 11 H 9 0.000115( 10) 8 -0.000109( 28) 5 0.000704( 45) 0 12 H 8 -0.000010( 11) 5 -0.000006( 29) 6 -0.000851( 46) 0 13 H 4 0.000001( 12) 5 0.000031( 30) 6 -0.000024( 47) 0 14 H 3 -0.000001( 13) 4 -0.000003( 31) 5 -0.000016( 48) 0 15 H 2 0.000008( 14) 1 0.000010( 32) 6 0.000005( 49) 0 16 H 1 -0.000007( 15) 2 0.000008( 33) 3 -0.000001( 50) 0 17 H 9 -0.002656( 16) 2 0.001550( 34) 3 0.001439( 51) 0 18 B 8 -0.004132( 17) 2 -0.001880( 35) 3 -0.003146( 52) 0 19 H 18 -0.000131( 18) 1 0.001149( 36) 2 0.001192( 53) 0 20 H 18 -0.000124( 19) 19 0.000584( 37) 1 0.001602( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004132445 RMS 0.001146012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.31317 # 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 -2.347522 -0.069333 -0.256652 2 6 0 -2.348121 -0.069299 1.133036 3 6 0 -1.134061 -0.069558 1.814987 4 6 0 0.065571 -0.072150 1.115753 5 6 0 0.080727 -0.081364 -0.282941 6 6 0 -1.144806 -0.075153 -0.954979 7 1 0 -1.155360 -0.075362 -2.039578 8 6 0 1.333215 -0.106101 -1.085279 9 6 0 2.552594 -0.647201 -0.617508 10 1 0 3.249644 -1.081730 -1.321206 11 1 0 2.626871 -1.023773 0.395039 12 1 0 1.172670 -0.159446 -2.154161 13 1 0 0.996788 -0.045514 1.669843 14 1 0 -1.121489 -0.060496 2.898688 15 1 0 -3.282702 -0.063883 1.680781 16 1 0 -3.284313 -0.064216 -0.801543 17 1 0 3.509377 0.597352 -0.291184 18 5 0 2.504459 1.164785 -0.789878 19 1 0 2.089151 1.822489 0.107698 20 1 0 2.875765 1.601698 -1.832184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389689 0.000000 3 C 2.400870 1.392479 0.000000 4 C 2.776062 2.413756 1.388544 0.000000 5 C 2.428421 2.811483 2.424284 1.398806 0.000000 6 C 1.390762 2.409939 2.769993 2.398531 1.397715 7 H 2.144787 3.389425 3.854629 3.383312 2.147958 8 C 3.773036 4.298199 3.807931 2.540200 1.487644 9 C 4.947250 5.235970 4.454451 3.085475 2.557779 10 H 5.786750 6.195425 5.484256 4.134771 3.481488 11 H 5.106882 5.119200 4.131754 2.825822 2.798328 12 H 4.000051 4.817651 4.591647 3.453350 2.167925 13 H 3.859580 3.387793 2.135923 1.083923 2.157270 14 H 3.385174 2.149937 1.083812 2.141987 3.401253 15 H 2.151335 1.083281 2.152836 3.395624 3.894762 16 H 1.083748 2.149204 3.386715 3.859768 3.404811 17 H 5.894822 6.064908 5.142202 3.779881 3.495191 18 B 5.034789 5.363590 4.641956 3.333109 2.772066 19 H 4.836921 4.931487 4.108987 2.949696 2.794820 20 H 5.705907 6.234881 5.672183 4.403327 3.611799 6 7 8 9 10 6 C 0.000000 7 H 1.084651 0.000000 8 C 2.481638 2.665453 0.000000 9 C 3.756580 4.012257 1.413678 0.000000 10 H 4.523108 4.575248 2.163380 1.081612 0.000000 11 H 4.116792 4.596969 2.169565 1.082855 1.826664 12 H 2.610716 2.332364 1.082187 2.122121 2.420380 13 H 3.387771 4.288640 2.776247 2.830994 3.885289 14 H 3.853765 4.938405 4.679706 5.119252 6.160944 15 H 3.393812 4.285650 5.381410 6.298657 7.260818 16 H 2.145029 2.462782 4.626427 5.868834 6.633096 17 H 4.749138 5.026848 2.420974 1.603382 1.986888 18 B 3.857699 4.061280 1.753347 1.820803 2.425786 19 H 3.897282 4.328912 2.390416 2.615353 3.438458 20 H 4.443682 4.370985 2.419484 2.576320 2.757112 11 12 13 14 15 11 H 0.000000 12 H 3.059442 0.000000 13 H 2.288948 3.829741 0.000000 14 H 4.609379 5.550157 2.448956 0.000000 15 H 6.123527 5.879307 4.279544 2.480756 0.000000 16 H 6.106935 4.658684 4.943270 4.285969 2.482325 17 H 1.969204 3.082795 3.251462 5.661534 7.103395 18 B 2.491747 2.321318 3.128597 5.315481 6.411320 19 H 2.910827 3.143884 2.668892 4.652254 5.906759 20 H 3.451893 2.470998 4.302098 6.412650 7.282980 16 17 18 19 20 16 H 0.000000 17 H 6.844878 0.000000 18 B 5.917809 1.257194 0.000000 19 H 5.767190 1.917579 1.187728 0.000000 20 H 6.464058 1.945470 1.189605 2.104911 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9904415 1.0774264 0.9358242 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.4982376223 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.24D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000067 -0.000284 0.000057 Rot= 1.000000 -0.000039 0.000009 0.000086 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.370315130 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15319365D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.38D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-02 4.59D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.56D-04 3.31D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.21D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.38D-09 4.76D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.95D-12 1.80D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.59D-15 6.98D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 342 with 63 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 0.000107872 0.000020292 0.000044768 2 6 -0.000050247 0.000018819 0.000132547 3 6 -0.000078664 -0.000041116 -0.000033743 4 6 0.000029666 -0.000068837 -0.000152640 5 6 0.000393889 -0.000232010 -0.000188989 6 6 0.000041811 -0.000238133 0.000101199 7 1 -0.000001105 -0.000029563 0.000007237 8 6 0.000928557 0.005218011 -0.000452222 9 6 0.004427713 0.002156555 0.002057252 10 1 -0.000198430 -0.000629495 0.000076847 11 1 -0.000188306 -0.000463423 -0.000002421 12 1 -0.000016770 -0.000531485 0.000023171 13 1 -0.000007313 -0.000016337 0.000015645 14 1 0.000001295 -0.000009908 -0.000000855 15 1 -0.000005089 -0.000003629 0.000009438 16 1 0.000008478 -0.000000683 0.000000153 17 1 -0.001248228 -0.002919086 -0.000383599 18 5 -0.006276590 -0.001908846 -0.002235143 19 1 0.001165345 -0.000197783 0.000583325 20 1 0.000966117 -0.000123340 0.000398032 ------------------------------------------------------------------- Cartesian Forces: Max 0.006276590 RMS 0.001409791 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000199( 1) 3 C 2 -0.000249( 2) 1 -0.000173( 20) 4 C 3 -0.000186( 3) 2 -0.000772( 21) 1 -0.000097( 38) 0 5 C 4 -0.000163( 4) 3 -0.000555( 22) 2 0.000058( 39) 0 6 C 1 0.000323( 5) 2 0.000243( 23) 3 0.001384( 40) 0 7 H 6 -0.000007( 6) 1 -0.000002( 24) 2 -0.000053( 41) 0 8 C 5 -0.000371( 7) 6 0.001018( 25) 1 -0.001203( 42) 0 9 C 8 0.003694( 8) 5 -0.002567( 26) 6 0.001490( 43) 0 10 H 9 0.000054( 9) 8 0.000155( 27) 5 -0.001162( 44) 0 11 H 9 0.000133( 10) 8 -0.000132( 28) 5 0.000842( 45) 0 12 H 8 -0.000013( 11) 5 -0.000014( 29) 6 -0.000991( 46) 0 13 H 4 0.000001( 12) 5 0.000035( 30) 6 -0.000029( 47) 0 14 H 3 -0.000001( 13) 4 -0.000003( 31) 5 -0.000018( 48) 0 15 H 2 0.000009( 14) 1 0.000011( 32) 6 0.000006( 49) 0 16 H 1 -0.000007( 15) 2 0.000008( 33) 3 -0.000001( 50) 0 17 H 9 -0.003100( 16) 2 0.001806( 34) 3 0.001687( 51) 0 18 B 8 -0.004718( 17) 2 -0.002222( 35) 3 -0.003751( 52) 0 19 H 18 -0.000159( 18) 1 0.001324( 36) 2 0.001367( 53) 0 20 H 18 -0.000148( 19) 19 0.000689( 37) 1 0.001860( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004717645 RMS 0.001333052 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 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.35231 # 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 -2.347484 -0.069326 -0.256636 2 6 0 -2.348139 -0.069292 1.133084 3 6 0 -1.134089 -0.069572 1.814976 4 6 0 0.065582 -0.072175 1.115699 5 6 0 0.080868 -0.081450 -0.283008 6 6 0 -1.144792 -0.075238 -0.954942 7 1 0 -1.155365 -0.075488 -2.039548 8 6 0 1.333543 -0.104231 -1.085442 9 6 0 2.554191 -0.646427 -0.616767 10 1 0 3.248791 -1.084435 -1.320890 11 1 0 2.626056 -1.025779 0.395029 12 1 0 1.172591 -0.161723 -2.154069 13 1 0 0.996758 -0.045585 1.669909 14 1 0 -1.121484 -0.060537 2.898685 15 1 0 -3.282724 -0.063899 1.680821 16 1 0 -3.284277 -0.064219 -0.801542 17 1 0 3.504028 0.584836 -0.292823 18 5 0 2.502007 1.164051 -0.790753 19 1 0 2.094123 1.821649 0.110195 20 1 0 2.879904 1.601166 -1.830490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389720 0.000000 3 C 2.400813 1.392441 0.000000 4 C 2.776004 2.413785 1.388599 0.000000 5 C 2.428525 2.811679 2.424417 1.398821 0.000000 6 C 1.390731 2.409965 2.769944 2.398452 1.397776 7 H 2.144751 3.389445 3.854586 3.383239 2.147961 8 C 3.773340 4.298588 3.808258 2.540427 1.487822 9 C 4.948652 5.237166 4.455283 3.086159 2.558891 10 H 5.786309 6.195008 5.483907 4.134544 3.481223 11 H 5.106425 5.118809 4.131498 2.825731 2.798120 12 H 3.999964 4.817619 4.591577 3.453241 2.167757 13 H 3.859545 3.387783 2.135914 1.083948 2.157320 14 H 3.385145 2.149908 1.083820 2.142032 3.401361 15 H 2.151382 1.083280 2.152826 3.395672 3.894956 16 H 1.083758 2.149223 3.386665 3.859719 3.404904 17 H 5.888074 6.058791 5.136457 3.773394 3.487414 18 B 5.032302 5.361548 4.640350 3.331513 2.769656 19 H 4.841304 4.935145 4.111490 2.951709 2.798141 20 H 5.709040 6.237438 5.673881 4.404601 3.613932 6 7 8 9 10 6 C 0.000000 7 H 1.084657 0.000000 8 C 2.481938 2.665672 0.000000 9 C 3.758071 4.013862 1.415491 0.000000 10 H 4.522828 4.575045 2.164350 1.081715 0.000000 11 H 4.116461 4.596669 2.170630 1.082960 1.826367 12 H 2.610680 2.332366 1.082209 2.122983 2.419956 13 H 3.387766 4.288659 2.776476 2.831165 3.885324 14 H 3.853726 4.938371 4.679993 5.119791 6.160559 15 H 3.393837 4.285666 5.381799 6.299828 7.260334 16 H 2.145006 2.462733 4.626712 5.870334 6.632612 17 H 4.741901 5.019663 2.411236 1.588439 1.977001 18 B 3.855119 4.058610 1.749482 1.819567 2.427842 19 H 3.901701 4.333554 2.391033 2.613720 3.438980 20 H 4.446920 4.374731 2.419650 2.575051 2.758301 11 12 13 14 15 11 H 0.000000 12 H 3.058930 0.000000 13 H 2.289261 3.829780 0.000000 14 H 4.609127 5.550076 2.448890 0.000000 15 H 6.123084 5.879268 4.279535 2.480758 0.000000 16 H 6.106425 4.658596 4.943246 4.285950 2.482364 17 H 1.959095 3.075254 3.245944 5.656641 7.097614 18 B 2.493356 2.320270 3.127916 5.314251 6.409342 19 H 2.910658 3.147996 2.668986 4.653862 5.910385 20 H 3.452276 2.475359 4.302421 6.413849 7.285584 16 17 18 19 20 16 H 0.000000 17 H 6.838213 0.000000 18 B 5.915222 1.259949 0.000000 19 H 5.771911 1.918322 1.187650 0.000000 20 H 6.467563 1.945990 1.189507 2.105308 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9917590 1.0775873 0.9358828 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.5253020819 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.24D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000065 -0.000287 0.000057 Rot= 1.000000 -0.000040 0.000008 0.000087 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.370516749 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14942051D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.38D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 4.59D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.57D-04 3.31D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.20D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.39D-09 4.66D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.96D-12 1.76D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.53D-15 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 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 0.000118727 0.000025519 0.000049052 2 6 -0.000056533 0.000021550 0.000150117 3 6 -0.000089583 -0.000043793 -0.000036697 4 6 0.000033196 -0.000081634 -0.000170796 5 6 0.000443075 -0.000280142 -0.000215777 6 6 0.000039828 -0.000267786 0.000114172 7 1 -0.000001542 -0.000033571 0.000008159 8 6 0.001011766 0.005940856 -0.000525478 9 6 0.005130640 0.002453531 0.002371663 10 1 -0.000234734 -0.000725832 0.000083680 11 1 -0.000223197 -0.000543615 -0.000007043 12 1 -0.000022289 -0.000609783 0.000028969 13 1 -0.000008081 -0.000019547 0.000017621 14 1 0.000001237 -0.000010777 -0.000000827 15 1 -0.000005721 -0.000004346 0.000010721 16 1 0.000009129 -0.000000617 0.000000326 17 1 -0.001434926 -0.003357212 -0.000438224 18 5 -0.007146591 -0.002083782 -0.002556152 19 1 0.001330087 -0.000231159 0.000657839 20 1 0.001105514 -0.000147858 0.000458675 ------------------------------------------------------------------- Cartesian Forces: Max 0.007146591 RMS 0.001610136 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000233( 1) 3 C 2 -0.000274( 2) 1 -0.000151( 20) 4 C 3 -0.000205( 3) 2 -0.000836( 21) 1 -0.000335( 38) 0 5 C 4 -0.000185( 4) 3 -0.000607( 22) 2 -0.000041( 39) 0 6 C 1 0.000364( 5) 2 0.000294( 23) 3 0.001449( 40) 0 7 H 6 -0.000008( 6) 1 -0.000003( 24) 2 -0.000060( 41) 0 8 C 5 -0.000407( 7) 6 0.001164( 25) 1 -0.001348( 42) 0 9 C 8 0.004286( 8) 5 -0.002941( 26) 6 0.001802( 43) 0 10 H 9 0.000061( 9) 8 0.000163( 27) 5 -0.001344( 44) 0 11 H 9 0.000152( 10) 8 -0.000157( 28) 5 0.000990( 45) 0 12 H 8 -0.000017( 11) 5 -0.000022( 29) 6 -0.001137( 46) 0 13 H 4 0.000002( 12) 5 0.000040( 30) 6 -0.000034( 47) 0 14 H 3 -0.000001( 13) 4 -0.000002( 31) 5 -0.000019( 48) 0 15 H 2 0.000010( 14) 1 0.000013( 32) 6 0.000008( 49) 0 16 H 1 -0.000008( 15) 2 0.000009( 33) 3 -0.000001( 50) 0 17 H 9 -0.003564( 16) 2 0.002075( 34) 3 0.001948( 51) 0 18 B 8 -0.005313( 17) 2 -0.002591( 35) 3 -0.004408( 52) 0 19 H 18 -0.000190( 18) 1 0.001504( 36) 2 0.001545( 53) 0 20 H 18 -0.000175( 19) 19 0.000800( 37) 1 0.002128( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005312650 RMS 0.001530869 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 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.39146 # 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 -2.347447 -0.069317 -0.256621 2 6 0 -2.348156 -0.069285 1.133131 3 6 0 -1.134118 -0.069586 1.814964 4 6 0 0.065592 -0.072201 1.115646 5 6 0 0.081005 -0.081540 -0.283076 6 6 0 -1.144781 -0.075322 -0.954907 7 1 0 -1.155371 -0.075613 -2.039517 8 6 0 1.333855 -0.102372 -1.085606 9 6 0 2.555807 -0.645659 -0.616021 10 1 0 3.247909 -1.087157 -1.320589 11 1 0 2.625213 -1.027832 0.395001 12 1 0 1.172502 -0.164003 -2.153966 13 1 0 0.996728 -0.045660 1.669975 14 1 0 -1.121480 -0.060576 2.898682 15 1 0 -3.282745 -0.063916 1.680861 16 1 0 -3.284244 -0.064221 -0.801540 17 1 0 3.498661 0.572275 -0.294457 18 5 0 2.499570 1.163352 -0.791627 19 1 0 2.099078 1.820789 0.112649 20 1 0 2.884036 1.600609 -1.828783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389752 0.000000 3 C 2.400757 1.392404 0.000000 4 C 2.775947 2.413814 1.388653 0.000000 5 C 2.428627 2.811871 2.424549 1.398838 0.000000 6 C 1.390699 2.409989 2.769898 2.398375 1.397837 7 H 2.144715 3.389465 3.854545 3.383167 2.147964 8 C 3.773631 4.298964 3.808579 2.540652 1.487992 9 C 4.950075 5.238377 4.456130 3.086858 2.560025 10 H 5.785847 6.194574 5.483548 4.134309 3.480945 11 H 5.105948 5.118403 4.131234 2.825635 2.797901 12 H 3.999865 4.817573 4.591494 3.453120 2.167578 13 H 3.859513 3.387774 2.135907 1.083973 2.157369 14 H 3.385116 2.149880 1.083829 2.142077 3.401470 15 H 2.151430 1.083279 2.152816 3.395718 3.895148 16 H 1.083767 2.149241 3.386616 3.859673 3.404998 17 H 5.881331 6.052676 5.130719 3.766922 3.479652 18 B 5.029839 5.359528 4.638765 3.329944 2.767279 19 H 4.845663 4.938791 4.113994 2.953723 2.801441 20 H 5.712159 6.239978 5.675562 4.405858 3.616050 6 7 8 9 10 6 C 0.000000 7 H 1.084662 0.000000 8 C 2.482227 2.665879 0.000000 9 C 3.759586 4.015488 1.417335 0.000000 10 H 4.522528 4.574817 2.165322 1.081823 0.000000 11 H 4.116112 4.596348 2.171700 1.083069 1.826067 12 H 2.610633 2.332360 1.082232 2.123865 2.419513 13 H 3.387764 4.288678 2.776706 2.831343 3.885357 14 H 3.853688 4.938339 4.680275 5.120342 6.160168 15 H 3.393861 4.285682 5.382176 6.301015 7.259832 16 H 2.144982 2.462685 4.626985 5.871856 6.632106 17 H 4.734674 5.012486 2.401553 1.573449 1.967114 18 B 3.852566 4.055966 1.745673 1.818384 2.429939 19 H 3.906089 4.338156 2.391638 2.612073 3.439496 20 H 4.450143 4.378463 2.419818 2.573761 2.759483 11 12 13 14 15 11 H 0.000000 12 H 3.058399 0.000000 13 H 2.289581 3.829807 0.000000 14 H 4.608873 5.549982 2.448826 0.000000 15 H 6.122625 5.879213 4.279526 2.480759 0.000000 16 H 6.105894 4.658497 4.943223 4.285932 2.482402 17 H 1.949002 3.067719 3.240448 5.651756 7.091833 18 B 2.495027 2.319256 3.127255 5.313039 6.407383 19 H 2.910529 3.152061 2.669095 4.655482 5.914002 20 H 3.452667 2.479708 4.302725 6.415031 7.288171 16 17 18 19 20 16 H 0.000000 17 H 6.831550 0.000000 18 B 5.912659 1.262828 0.000000 19 H 5.776605 1.919207 1.187574 0.000000 20 H 6.471057 1.946636 1.189412 2.105659 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9930244 1.0777427 0.9359390 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.5517548832 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.24D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000063 -0.000289 0.000056 Rot= 1.000000 -0.000040 0.000008 0.000088 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.370746293 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14555953D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.38D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 4.59D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.58D-04 3.31D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.19D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.40D-09 4.56D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.96D-12 1.72D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.50D-15 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 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 0.000129309 0.000031132 0.000053101 2 6 -0.000062796 0.000024377 0.000167948 3 6 -0.000100661 -0.000046168 -0.000039499 4 6 0.000036849 -0.000095253 -0.000188947 5 6 0.000492989 -0.000331708 -0.000243507 6 6 0.000036742 -0.000297811 0.000127266 7 1 -0.000002035 -0.000037675 0.000009089 8 6 0.001089012 0.006687052 -0.000602955 9 6 0.005871844 0.002753570 0.002701864 10 1 -0.000274415 -0.000827052 0.000089978 11 1 -0.000261449 -0.000629530 -0.000012861 12 1 -0.000028495 -0.000690963 0.000035703 13 1 -0.000008818 -0.000023006 0.000019597 14 1 0.000001151 -0.000011614 -0.000000782 15 1 -0.000006354 -0.000005112 0.000012027 16 1 0.000009729 -0.000000547 0.000000520 17 1 -0.001628032 -0.003812330 -0.000494335 18 5 -0.008044120 -0.002245497 -0.002889458 19 1 0.001500108 -0.000267095 0.000732884 20 1 0.001249443 -0.000174770 0.000522369 ------------------------------------------------------------------- Cartesian Forces: Max 0.008044120 RMS 0.001817620 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000269( 1) 3 C 2 -0.000298( 2) 1 -0.000123( 20) 4 C 3 -0.000225( 3) 2 -0.000897( 21) 1 -0.000634( 38) 0 5 C 4 -0.000208( 4) 3 -0.000659( 22) 2 -0.000170( 39) 0 6 C 1 0.000406( 5) 2 0.000350( 23) 3 0.001488( 40) 0 7 H 6 -0.000009( 6) 1 -0.000004( 24) 2 -0.000067( 41) 0 8 C 5 -0.000444( 7) 6 0.001315( 25) 1 -0.001497( 42) 0 9 C 8 0.004913( 8) 5 -0.003334( 26) 6 0.002151( 43) 0 10 H 9 0.000069( 9) 8 0.000169( 27) 5 -0.001536( 44) 0 11 H 9 0.000171( 10) 8 -0.000186( 28) 5 0.001151( 45) 0 12 H 8 -0.000021( 11) 5 -0.000033( 29) 6 -0.001289( 46) 0 13 H 4 0.000002( 12) 5 0.000044( 30) 6 -0.000041( 47) 0 14 H 3 -0.000001( 13) 4 -0.000002( 31) 5 -0.000021( 48) 0 15 H 2 0.000012( 14) 1 0.000015( 32) 6 0.000009( 49) 0 16 H 1 -0.000009( 15) 2 0.000009( 33) 3 -0.000001( 50) 0 17 H 9 -0.004046( 16) 2 0.002355( 34) 3 0.002222( 51) 0 18 B 8 -0.005915( 17) 2 -0.002986( 35) 3 -0.005116( 52) 0 19 H 18 -0.000225( 18) 1 0.001689( 36) 2 0.001726( 53) 0 20 H 18 -0.000204( 19) 19 0.000917( 37) 1 0.002405( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005915453 RMS 0.001739632 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 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.43061 # 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 -2.347412 -0.069308 -0.256607 2 6 0 -2.348174 -0.069279 1.133177 3 6 0 -1.134145 -0.069598 1.814954 4 6 0 0.065602 -0.072228 1.115594 5 6 0 0.081141 -0.081634 -0.283143 6 6 0 -1.144772 -0.075404 -0.954872 7 1 0 -1.155379 -0.075737 -2.039488 8 6 0 1.334151 -0.100523 -1.085774 9 6 0 2.557441 -0.644898 -0.615270 10 1 0 3.246996 -1.089897 -1.320303 11 1 0 2.624339 -1.029932 0.394956 12 1 0 1.172402 -0.166285 -2.153852 13 1 0 0.996699 -0.045737 1.670039 14 1 0 -1.121477 -0.060614 2.898680 15 1 0 -3.282766 -0.063933 1.680901 16 1 0 -3.284213 -0.064223 -0.801538 17 1 0 3.493284 0.559678 -0.296085 18 5 0 2.497145 1.162687 -0.792500 19 1 0 2.104016 1.819909 0.115063 20 1 0 2.888161 1.600026 -1.827065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389784 0.000000 3 C 2.400704 1.392366 0.000000 4 C 2.775893 2.413842 1.388707 0.000000 5 C 2.428729 2.812061 2.424681 1.398855 0.000000 6 C 1.390667 2.410013 2.769852 2.398300 1.397899 7 H 2.144679 3.389484 3.854505 3.383097 2.147967 8 C 3.773910 4.299329 3.808892 2.540873 1.488155 9 C 4.951518 5.239605 4.456991 3.087572 2.561179 10 H 5.785365 6.194122 5.483178 4.134067 3.480651 11 H 5.105452 5.117978 4.130961 2.825535 2.797668 12 H 3.999754 4.817511 4.591397 3.452988 2.167387 13 H 3.859482 3.387765 2.135900 1.083998 2.157419 14 H 3.385089 2.149851 1.083838 2.142122 3.401578 15 H 2.151477 1.083279 2.152806 3.395764 3.895337 16 H 1.083777 2.149260 3.386569 3.859628 3.405091 17 H 5.874599 6.046570 5.124995 3.760471 3.471911 18 B 5.027398 5.357526 4.637199 3.328399 2.764933 19 H 4.849999 4.942426 4.116498 2.955736 2.804720 20 H 5.715264 6.242500 5.677225 4.407097 3.618153 6 7 8 9 10 6 C 0.000000 7 H 1.084668 0.000000 8 C 2.482504 2.666072 0.000000 9 C 3.761122 4.017135 1.419210 0.000000 10 H 4.522208 4.574566 2.166297 1.081934 0.000000 11 H 4.115745 4.596006 2.172774 1.083183 1.825764 12 H 2.610576 2.332346 1.082256 2.124768 2.419050 13 H 3.387763 4.288698 2.776937 2.831528 3.885389 14 H 3.853650 4.938307 4.680552 5.120905 6.159772 15 H 3.393884 4.285698 5.382541 6.302217 7.259313 16 H 2.144958 2.462638 4.627245 5.873398 6.631577 17 H 4.727462 5.005324 2.391930 1.558424 1.957237 18 B 3.850038 4.053345 1.741915 1.817254 2.432075 19 H 3.910447 4.342719 2.392229 2.610413 3.440007 20 H 4.453351 4.382182 2.419985 2.572451 2.760662 11 12 13 14 15 11 H 0.000000 12 H 3.057847 0.000000 13 H 2.289909 3.829823 0.000000 14 H 4.608616 5.549875 2.448765 0.000000 15 H 6.122148 5.879143 4.279518 2.480760 0.000000 16 H 6.105340 4.658388 4.943202 4.285914 2.482440 17 H 1.938934 3.060198 3.234981 5.646884 7.086058 18 B 2.496760 2.318273 3.126616 5.311845 6.405442 19 H 2.910441 3.156080 2.669220 4.657112 5.917612 20 H 3.453065 2.484044 4.303010 6.416196 7.290742 16 17 18 19 20 16 H 0.000000 17 H 6.824896 0.000000 18 B 5.910118 1.265836 0.000000 19 H 5.781273 1.920232 1.187502 0.000000 20 H 6.474537 1.947408 1.189320 2.105965 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9942379 1.0778929 0.9359930 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.5776075476 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.23D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000061 -0.000292 0.000055 Rot= 1.000000 -0.000040 0.000008 0.000088 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.371004708 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14167983D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.38D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 4.59D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.58D-04 3.31D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.18D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.41D-09 4.45D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.97D-12 1.69D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.47D-15 6.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 342 with 63 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 0.000139598 0.000037055 0.000056915 2 6 -0.000068996 0.000027295 0.000185940 3 6 -0.000111809 -0.000048268 -0.000042154 4 6 0.000040640 -0.000109647 -0.000207041 5 6 0.000543474 -0.000386294 -0.000272069 6 6 0.000032669 -0.000328138 0.000140407 7 1 -0.000002584 -0.000041851 0.000010023 8 6 0.001160185 0.007454376 -0.000684290 9 6 0.006648297 0.003053082 0.003046767 10 1 -0.000317534 -0.000932894 0.000095676 11 1 -0.000303160 -0.000720980 -0.000019936 12 1 -0.000035344 -0.000774618 0.000043398 13 1 -0.000009520 -0.000026698 0.000021551 14 1 0.000001043 -0.000012421 -0.000000723 15 1 -0.000006983 -0.000005918 0.000013349 16 1 0.000010283 -0.000000476 0.000000731 17 1 -0.001825855 -0.004281429 -0.000551415 18 5 -0.008966322 -0.002392586 -0.003234111 19 1 0.001674680 -0.000305547 0.000808080 20 1 0.001397237 -0.000204045 0.000588902 ------------------------------------------------------------------- Cartesian Forces: Max 0.008966322 RMS 0.002031455 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000308( 1) 3 C 2 -0.000321( 2) 1 -0.000088( 20) 4 C 3 -0.000245( 3) 2 -0.000956( 21) 1 -0.000998( 38) 0 5 C 4 -0.000231( 4) 3 -0.000713( 22) 2 -0.000329( 39) 0 6 C 1 0.000449( 5) 2 0.000410( 23) 3 0.001497( 40) 0 7 H 6 -0.000010( 6) 1 -0.000005( 24) 2 -0.000075( 41) 0 8 C 5 -0.000480( 7) 6 0.001471( 25) 1 -0.001649( 42) 0 9 C 8 0.005573( 8) 5 -0.003745( 26) 6 0.002537( 43) 0 10 H 9 0.000076( 9) 8 0.000172( 27) 5 -0.001737( 44) 0 11 H 9 0.000191( 10) 8 -0.000219( 28) 5 0.001323( 45) 0 12 H 8 -0.000027( 11) 5 -0.000045( 29) 6 -0.001445( 46) 0 13 H 4 0.000002( 12) 5 0.000048( 30) 6 -0.000047( 47) 0 14 H 3 -0.000001( 13) 4 -0.000002( 31) 5 -0.000022( 48) 0 15 H 2 0.000013( 14) 1 0.000016( 32) 6 0.000011( 49) 0 16 H 1 -0.000009( 15) 2 0.000009( 33) 3 -0.000001( 50) 0 17 H 9 -0.004541( 16) 2 0.002645( 34) 3 0.002507( 51) 0 18 B 8 -0.006524( 17) 2 -0.003409( 35) 3 -0.005877( 52) 0 19 H 18 -0.000262( 18) 1 0.001877( 36) 2 0.001910( 53) 0 20 H 18 -0.000236( 19) 19 0.001040( 37) 1 0.002689( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006523866 RMS 0.001959419 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 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.46975 # 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 -2.347378 -0.069299 -0.256593 2 6 0 -2.348191 -0.069272 1.133223 3 6 0 -1.134173 -0.069609 1.814943 4 6 0 0.065612 -0.072255 1.115543 5 6 0 0.081274 -0.081731 -0.283211 6 6 0 -1.144765 -0.075484 -0.954837 7 1 0 -1.155387 -0.075859 -2.039458 8 6 0 1.334432 -0.098683 -1.085943 9 6 0 2.559093 -0.644146 -0.614515 10 1 0 3.246052 -1.092656 -1.320032 11 1 0 2.623433 -1.032078 0.394895 12 1 0 1.172292 -0.168568 -2.153726 13 1 0 0.996672 -0.045817 1.670102 14 1 0 -1.121474 -0.060649 2.898678 15 1 0 -3.282786 -0.063951 1.680940 16 1 0 -3.284184 -0.064224 -0.801536 17 1 0 3.487903 0.547051 -0.297706 18 5 0 2.494732 1.162055 -0.793372 19 1 0 2.108939 1.819008 0.117437 20 1 0 2.892278 1.599418 -1.825333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389816 0.000000 3 C 2.400652 1.392330 0.000000 4 C 2.775840 2.413870 1.388759 0.000000 5 C 2.428830 2.812248 2.424811 1.398873 0.000000 6 C 1.390633 2.410035 2.769807 2.398228 1.397961 7 H 2.144643 3.389503 3.854465 3.383029 2.147969 8 C 3.774177 4.299683 3.809199 2.541091 1.488312 9 C 4.952980 5.240849 4.457866 3.088301 2.562354 10 H 5.784862 6.193652 5.482797 4.133817 3.480343 11 H 5.104933 5.117535 4.130677 2.825428 2.797420 12 H 3.999631 4.817436 4.591286 3.452845 2.167184 13 H 3.859453 3.387757 2.135894 1.084023 2.157469 14 H 3.385063 2.149823 1.083846 2.142167 3.401685 15 H 2.151523 1.083278 2.152796 3.395809 3.895524 16 H 1.083787 2.149279 3.386523 3.859584 3.405184 17 H 5.867885 6.040480 5.119291 3.754049 3.464201 18 B 5.024977 5.355543 4.635651 3.326876 2.762616 19 H 4.854314 4.946051 4.119002 2.957748 2.807980 20 H 5.718353 6.245005 5.678871 4.408320 3.620241 6 7 8 9 10 6 C 0.000000 7 H 1.084673 0.000000 8 C 2.482770 2.666254 0.000000 9 C 3.762680 4.018802 1.421115 0.000000 10 H 4.521867 4.574288 2.167273 1.082048 0.000000 11 H 4.115358 4.595640 2.173852 1.083300 1.825458 12 H 2.610508 2.332325 1.082281 2.125691 2.418567 13 H 3.387763 4.288717 2.777168 2.831719 3.885419 14 H 3.853614 4.938276 4.680825 5.121481 6.159370 15 H 3.393905 4.285713 5.382895 6.303435 7.258774 16 H 2.144934 2.462593 4.627493 5.874961 6.631025 17 H 4.720273 4.998185 2.382378 1.543374 1.947378 18 B 3.847534 4.050745 1.738204 1.816176 2.434251 19 H 3.914775 4.347245 2.392806 2.608739 3.440513 20 H 4.456543 4.385886 2.420150 2.571123 2.761838 11 12 13 14 15 11 H 0.000000 12 H 3.057275 0.000000 13 H 2.290244 3.829826 0.000000 14 H 4.608355 5.549756 2.448706 0.000000 15 H 6.121651 5.879059 4.279510 2.480760 0.000000 16 H 6.104763 4.658270 4.943183 4.285897 2.482477 17 H 1.928899 3.052699 3.229550 5.642032 7.080296 18 B 2.498553 2.317320 3.125995 5.310667 6.403517 19 H 2.910392 3.160055 2.669359 4.658753 5.921214 20 H 3.453471 2.488367 4.303276 6.417344 7.293296 16 17 18 19 20 16 H 0.000000 17 H 6.818259 0.000000 18 B 5.907597 1.268977 0.000000 19 H 5.785918 1.921395 1.187433 0.000000 20 H 6.478005 1.948304 1.189232 2.106227 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9953999 1.0780381 0.9360448 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.6028672092 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.23D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000060 -0.000294 0.000055 Rot= 1.000000 -0.000040 0.000008 0.000089 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.371292785 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.13970453D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.38D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 4.59D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 3.31D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.17D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.42D-09 4.36D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.98D-12 1.68D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.44D-15 6.90D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 342 with 63 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 0.000149569 0.000043205 0.000060499 2 6 -0.000075090 0.000030299 0.000203989 3 6 -0.000122931 -0.000050120 -0.000044673 4 6 0.000044580 -0.000124769 -0.000225024 5 6 0.000594348 -0.000443434 -0.000301328 6 6 0.000027750 -0.000358698 0.000153516 7 1 -0.000003190 -0.000046070 0.000010954 8 6 0.001225323 0.008240296 -0.000769036 9 6 0.007456200 0.003347956 0.003405000 10 1 -0.000364126 -0.001043031 0.000100714 11 1 -0.000348406 -0.000817697 -0.000028318 12 1 -0.000042773 -0.000860288 0.000052071 13 1 -0.000010181 -0.000030608 0.000023461 14 1 0.000000920 -0.000013199 -0.000000656 15 1 -0.000007607 -0.000006756 0.000014678 16 1 0.000010795 -0.000000410 0.000000958 17 1 -0.002026377 -0.004760909 -0.000608846 18 5 -0.009909972 -0.002523696 -0.003589009 19 1 0.001853003 -0.000346438 0.000883027 20 1 0.001548164 -0.000235631 0.000658025 ------------------------------------------------------------------- Cartesian Forces: Max 0.009909972 RMS 0.002250706 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000350( 1) 3 C 2 -0.000344( 2) 1 -0.000049( 20) 4 C 3 -0.000266( 3) 2 -0.001015( 21) 1 -0.001430( 38) 0 5 C 4 -0.000256( 4) 3 -0.000768( 22) 2 -0.000521( 39) 0 6 C 1 0.000493( 5) 2 0.000474( 23) 3 0.001476( 40) 0 7 H 6 -0.000011( 6) 1 -0.000006( 24) 2 -0.000082( 41) 0 8 C 5 -0.000516( 7) 6 0.001631( 25) 1 -0.001803( 42) 0 9 C 8 0.006265( 8) 5 -0.004176( 26) 6 0.002963( 43) 0 10 H 9 0.000083( 9) 8 0.000171( 27) 5 -0.001948( 44) 0 11 H 9 0.000210( 10) 8 -0.000255( 28) 5 0.001505( 45) 0 12 H 8 -0.000033( 11) 5 -0.000058( 29) 6 -0.001605( 46) 0 13 H 4 0.000002( 12) 5 0.000052( 30) 6 -0.000054( 47) 0 14 H 3 -0.000001( 13) 4 -0.000002( 31) 5 -0.000024( 48) 0 15 H 2 0.000014( 14) 1 0.000018( 32) 6 0.000012( 49) 0 16 H 1 -0.000010( 15) 2 0.000009( 33) 3 -0.000001( 50) 0 17 H 9 -0.005047( 16) 2 0.002945( 34) 3 0.002803( 51) 0 18 B 8 -0.007136( 17) 2 -0.003858( 35) 3 -0.006691( 52) 0 19 H 18 -0.000303( 18) 1 0.002068( 36) 2 0.002095( 53) 0 20 H 18 -0.000269( 19) 19 0.001169( 37) 1 0.002979( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007135525 RMS 0.002190205 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 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.50890 # 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 -2.347345 -0.069289 -0.256580 2 6 0 -2.348207 -0.069265 1.133268 3 6 0 -1.134200 -0.069620 1.814934 4 6 0 0.065622 -0.072283 1.115493 5 6 0 0.081406 -0.081831 -0.283278 6 6 0 -1.144760 -0.075564 -0.954803 7 1 0 -1.155395 -0.075981 -2.039430 8 6 0 1.334700 -0.096849 -1.086115 9 6 0 2.560762 -0.643403 -0.613753 10 1 0 3.245076 -1.095437 -1.319774 11 1 0 2.622495 -1.034271 0.394816 12 1 0 1.172174 -0.170853 -2.153589 13 1 0 0.996645 -0.045899 1.670164 14 1 0 -1.121472 -0.060684 2.898676 15 1 0 -3.282806 -0.063969 1.680979 16 1 0 -3.284156 -0.064225 -0.801533 17 1 0 3.482523 0.534403 -0.299319 18 5 0 2.492328 1.161455 -0.794245 19 1 0 2.113848 1.818087 0.119773 20 1 0 2.896388 1.598785 -1.823588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389848 0.000000 3 C 2.400602 1.392293 0.000000 4 C 2.775789 2.413897 1.388812 0.000000 5 C 2.428930 2.812433 2.424941 1.398893 0.000000 6 C 1.390600 2.410055 2.769763 2.398158 1.398023 7 H 2.144608 3.389521 3.854427 3.382963 2.147972 8 C 3.774433 4.300026 3.809500 2.541307 1.488462 9 C 4.954462 5.242108 4.458755 3.089044 2.563549 10 H 5.784335 6.193162 5.482404 4.133557 3.480019 11 H 5.104392 5.117073 4.130381 2.825313 2.797157 12 H 3.999496 4.817346 4.591163 3.452690 2.166971 13 H 3.859425 3.387749 2.135890 1.084048 2.157519 14 H 3.385038 2.149795 1.083854 2.142211 3.401793 15 H 2.151569 1.083278 2.152785 3.395853 3.895709 16 H 1.083796 2.149298 3.386479 3.859543 3.405276 17 H 5.861198 6.034413 5.113614 3.747663 3.456530 18 B 5.022574 5.353575 4.634120 3.325374 2.760325 19 H 4.858608 4.949667 4.121507 2.959761 2.811220 20 H 5.721427 6.247493 5.680498 4.409524 3.622313 6 7 8 9 10 6 C 0.000000 7 H 1.084679 0.000000 8 C 2.483026 2.666425 0.000000 9 C 3.764259 4.020491 1.423051 0.000000 10 H 4.521504 4.573985 2.168251 1.082167 0.000000 11 H 4.114949 4.595251 2.174933 1.083421 1.825149 12 H 2.610430 2.332297 1.082308 2.126634 2.418062 13 H 3.387764 4.288737 2.777400 2.831916 3.885447 14 H 3.853579 4.938246 4.681095 5.122067 6.158959 15 H 3.393925 4.285727 5.383238 6.304667 7.258216 16 H 2.144910 2.462549 4.627730 5.876544 6.630448 17 H 4.713117 4.991077 2.372904 1.528313 1.937547 18 B 3.845049 4.048163 1.734538 1.815151 2.436467 19 H 3.919075 4.351736 2.393369 2.607053 3.441016 20 H 4.459720 4.389576 2.420312 2.569777 2.763013 11 12 13 14 15 11 H 0.000000 12 H 3.056680 0.000000 13 H 2.290585 3.829818 0.000000 14 H 4.608088 5.549624 2.448649 0.000000 15 H 6.121135 5.878961 4.279504 2.480759 0.000000 16 H 6.104160 4.658143 4.943165 4.285880 2.482513 17 H 1.918909 3.045229 3.224159 5.637204 7.074554 18 B 2.500405 2.316392 3.125393 5.309505 6.401607 19 H 2.910381 3.163986 2.669512 4.660405 5.924810 20 H 3.453885 2.492676 4.303523 6.418475 7.295833 16 17 18 19 20 16 H 0.000000 17 H 6.811646 0.000000 18 B 5.905092 1.272255 0.000000 19 H 5.790540 1.922695 1.187367 0.000000 20 H 6.481460 1.949323 1.189147 2.106446 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9965103 1.0781784 0.9360946 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.6275361953 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.23D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000058 -0.000297 0.000054 Rot= 1.000000 -0.000040 0.000008 0.000089 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.371611128 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14226668D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.39D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 4.59D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 3.32D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.16D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.42D-09 4.52D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.99D-12 1.68D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.42D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 342 with 63 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 0.000159190 0.000049493 0.000063868 2 6 -0.000081037 0.000033386 0.000221982 3 6 -0.000133926 -0.000051761 -0.000047069 4 6 0.000048680 -0.000140570 -0.000242849 5 6 0.000645399 -0.000502616 -0.000331125 6 6 0.000022147 -0.000389428 0.000166511 7 1 -0.000003851 -0.000050305 0.000011875 8 6 0.001284623 0.009041960 -0.000856660 9 6 0.008290936 0.003633549 0.003774883 10 1 -0.000414188 -0.001157063 0.000105036 11 1 -0.000397227 -0.000919331 -0.000038050 12 1 -0.000050706 -0.000947465 0.000061733 13 1 -0.000010799 -0.000034716 0.000025301 14 1 0.000000788 -0.000013952 -0.000000584 15 1 -0.000008220 -0.000007615 0.000016007 16 1 0.000011268 -0.000000352 0.000001195 17 1 -0.002227237 -0.005246558 -0.000665915 18 5 -0.010871463 -0.002637547 -0.003952891 19 1 0.002034198 -0.000389662 0.000957299 20 1 0.001701426 -0.000269448 0.000729453 ------------------------------------------------------------------- Cartesian Forces: Max 0.010871463 RMS 0.002474290 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000393( 1) 3 C 2 -0.000367( 2) 1 -0.000004( 20) 4 C 3 -0.000288( 3) 2 -0.001074( 21) 1 -0.001933( 38) 0 5 C 4 -0.000283( 4) 3 -0.000825( 22) 2 -0.000747( 39) 0 6 C 1 0.000538( 5) 2 0.000543( 23) 3 0.001421( 40) 0 7 H 6 -0.000012( 6) 1 -0.000008( 24) 2 -0.000090( 41) 0 8 C 5 -0.000552( 7) 6 0.001796( 25) 1 -0.001960( 42) 0 9 C 8 0.006987( 8) 5 -0.004625( 26) 6 0.003429( 43) 0 10 H 9 0.000089( 9) 8 0.000166( 27) 5 -0.002168( 44) 0 11 H 9 0.000230( 10) 8 -0.000295( 28) 5 0.001698( 45) 0 12 H 8 -0.000040( 11) 5 -0.000072( 29) 6 -0.001768( 46) 0 13 H 4 0.000003( 12) 5 0.000056( 30) 6 -0.000061( 47) 0 14 H 3 -0.000001( 13) 4 -0.000002( 31) 5 -0.000025( 48) 0 15 H 2 0.000015( 14) 1 0.000020( 32) 6 0.000014( 49) 0 16 H 1 -0.000010( 15) 2 0.000009( 33) 3 -0.000001( 50) 0 17 H 9 -0.005557( 16) 2 0.003252( 34) 3 0.003106( 51) 0 18 B 8 -0.007748( 17) 2 -0.004333( 35) 3 -0.007555( 52) 0 19 H 18 -0.000346( 18) 1 0.002260( 36) 2 0.002280( 53) 0 20 H 18 -0.000306( 19) 19 0.001302( 37) 1 0.003274( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007747890 RMS 0.002431847 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 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.54805 # 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 -2.347313 -0.069279 -0.256567 2 6 0 -2.348223 -0.069258 1.133313 3 6 0 -1.134227 -0.069630 1.814924 4 6 0 0.065632 -0.072312 1.115445 5 6 0 0.081536 -0.081934 -0.283345 6 6 0 -1.144756 -0.075642 -0.954770 7 1 0 -1.155405 -0.076102 -2.039401 8 6 0 1.334955 -0.095020 -1.086289 9 6 0 2.562448 -0.642672 -0.612986 10 1 0 3.244066 -1.098239 -1.319530 11 1 0 2.621523 -1.036511 0.394721 12 1 0 1.172047 -0.173139 -2.153440 13 1 0 0.996620 -0.045984 1.670224 14 1 0 -1.121470 -0.060717 2.898675 15 1 0 -3.282826 -0.063987 1.681017 16 1 0 -3.284130 -0.064226 -0.801530 17 1 0 3.477155 0.521744 -0.300920 18 5 0 2.489931 1.160886 -0.795118 19 1 0 2.118746 1.817144 0.122074 20 1 0 2.900492 1.598127 -1.821830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389880 0.000000 3 C 2.400553 1.392258 0.000000 4 C 2.775740 2.413924 1.388863 0.000000 5 C 2.429030 2.812616 2.425070 1.398913 0.000000 6 C 1.390565 2.410075 2.769721 2.398090 1.398085 7 H 2.144572 3.389539 3.854389 3.382898 2.147974 8 C 3.774679 4.300360 3.809796 2.541521 1.488607 9 C 4.955963 5.243382 4.459657 3.089802 2.564764 10 H 5.783786 6.192652 5.481997 4.133288 3.479677 11 H 5.103827 5.116589 4.130073 2.825191 2.796878 12 H 3.999351 4.817243 4.591027 3.452524 2.166746 13 H 3.859399 3.387742 2.135886 1.084072 2.157569 14 H 3.385014 2.149768 1.083863 2.142255 3.401900 15 H 2.151615 1.083277 2.152775 3.395897 3.895892 16 H 1.083806 2.149317 3.386435 3.859503 3.405368 17 H 5.854545 6.028378 5.107971 3.741320 3.448907 18 B 5.020187 5.351620 4.632603 3.323891 2.758058 19 H 4.862884 4.953275 4.124014 2.961774 2.814442 20 H 5.724487 6.249964 5.682108 4.410712 3.624370 6 7 8 9 10 6 C 0.000000 7 H 1.084684 0.000000 8 C 2.483272 2.666585 0.000000 9 C 3.765860 4.022200 1.425018 0.000000 10 H 4.521119 4.573656 2.169230 1.082289 0.000000 11 H 4.114517 4.594837 2.176018 1.083547 1.824836 12 H 2.610343 2.332264 1.082337 2.127598 2.417536 13 H 3.387767 4.288757 2.777632 2.832120 3.885471 14 H 3.853544 4.938217 4.681361 5.122665 6.158540 15 H 3.393944 4.285741 5.383572 6.305915 7.257636 16 H 2.144885 2.462505 4.627956 5.878148 6.629845 17 H 4.706001 4.984009 2.363518 1.513254 1.927755 18 B 3.842583 4.045597 1.730910 1.814181 2.438724 19 H 3.923350 4.356194 2.393917 2.605356 3.441516 20 H 4.462883 4.393254 2.420469 2.568415 2.764189 11 12 13 14 15 11 H 0.000000 12 H 3.056062 0.000000 13 H 2.290931 3.829798 0.000000 14 H 4.607815 5.549480 2.448594 0.000000 15 H 6.120597 5.878849 4.279497 2.480758 0.000000 16 H 6.103531 4.658007 4.943149 4.285864 2.482548 17 H 1.908973 3.037797 3.218816 5.632408 7.068840 18 B 2.502316 2.315487 3.124808 5.308356 6.399710 19 H 2.910407 3.167875 2.669678 4.662067 5.928401 20 H 3.454307 2.496973 4.303751 6.419588 7.298355 16 17 18 19 20 16 H 0.000000 17 H 6.805067 0.000000 18 B 5.902603 1.275674 0.000000 19 H 5.795141 1.924126 1.187306 0.000000 20 H 6.484903 1.950463 1.189066 2.106622 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9975691 1.0783138 0.9361426 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.6516114721 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.23D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000057 -0.000299 0.000054 Rot= 1.000000 -0.000040 0.000008 0.000090 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.371960130 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14463418D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.39D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 4.58D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.60D-04 3.32D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.15D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.43D-09 4.68D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.00D-12 1.68D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.40D-15 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 342 with 63 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 0.000168423 0.000055823 0.000067044 2 6 -0.000086797 0.000036554 0.000239801 3 6 -0.000144692 -0.000053226 -0.000049354 4 6 0.000052948 -0.000157000 -0.000260470 5 6 0.000696387 -0.000563278 -0.000361268 6 6 0.000016041 -0.000420270 0.000179307 7 1 -0.000004570 -0.000054522 0.000012781 8 6 0.001338455 0.009856189 -0.000946539 9 6 0.009147031 0.003904684 0.004154417 10 1 -0.000467682 -0.001274516 0.000108594 11 1 -0.000449629 -0.001025442 -0.000049163 12 1 -0.000059048 -0.001035586 0.000072384 13 1 -0.000011369 -0.000038999 0.000027043 14 1 0.000000655 -0.000014682 -0.000000514 15 1 -0.000008821 -0.000008483 0.000017327 16 1 0.000011707 -0.000000305 0.000001440 17 1 -0.002425714 -0.005733535 -0.000721808 18 5 -0.011846791 -0.002732938 -0.004324333 19 1 0.002217308 -0.000435077 0.001030448 20 1 0.001856159 -0.000305389 0.000802865 ------------------------------------------------------------------- Cartesian Forces: Max 0.011846791 RMS 0.002700970 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000439( 1) 3 C 2 -0.000390( 2) 1 0.000044( 20) 4 C 3 -0.000312( 3) 2 -0.001134( 21) 1 -0.002510( 38) 0 5 C 4 -0.000310( 4) 3 -0.000886( 22) 2 -0.001009( 39) 0 6 C 1 0.000585( 5) 2 0.000615( 23) 3 0.001330( 40) 0 7 H 6 -0.000013( 6) 1 -0.000009( 24) 2 -0.000097( 41) 0 8 C 5 -0.000588( 7) 6 0.001965( 25) 1 -0.002120( 42) 0 9 C 8 0.007735( 8) 5 -0.005092( 26) 6 0.003935( 43) 0 10 H 9 0.000095( 9) 8 0.000158( 27) 5 -0.002396( 44) 0 11 H 9 0.000250( 10) 8 -0.000340( 28) 5 0.001901( 45) 0 12 H 8 -0.000048( 11) 5 -0.000088( 29) 6 -0.001933( 46) 0 13 H 4 0.000003( 12) 5 0.000060( 30) 6 -0.000069( 47) 0 14 H 3 -0.000001( 13) 4 -0.000001( 31) 5 -0.000026( 48) 0 15 H 2 0.000016( 14) 1 0.000022( 32) 6 0.000015( 49) 0 16 H 1 -0.000011( 15) 2 0.000010( 33) 3 -0.000000( 50) 0 17 H 9 -0.006067( 16) 2 0.003566( 34) 3 0.003417( 51) 0 18 B 8 -0.008358( 17) 2 -0.004834( 35) 3 -0.008469( 52) 0 19 H 18 -0.000393( 18) 1 0.002453( 36) 2 0.002464( 53) 0 20 H 18 -0.000344( 19) 19 0.001439( 37) 1 0.003572( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008468958 RMS 0.002684077 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 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.58719 # 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 -2.347283 -0.069269 -0.256555 2 6 0 -2.348239 -0.069252 1.133357 3 6 0 -1.134254 -0.069640 1.814915 4 6 0 0.065642 -0.072342 1.115397 5 6 0 0.081664 -0.082040 -0.283412 6 6 0 -1.144754 -0.075720 -0.954737 7 1 0 -1.155416 -0.076222 -2.039373 8 6 0 1.335199 -0.093193 -1.086465 9 6 0 2.564151 -0.641953 -0.612214 10 1 0 3.243022 -1.101067 -1.319299 11 1 0 2.620516 -1.038798 0.394608 12 1 0 1.171912 -0.175427 -2.153279 13 1 0 0.996595 -0.046071 1.670283 14 1 0 -1.121469 -0.060749 2.898674 15 1 0 -3.282845 -0.064006 1.681055 16 1 0 -3.284104 -0.064226 -0.801527 17 1 0 3.471805 0.509082 -0.302509 18 5 0 2.487539 1.160346 -0.795993 19 1 0 2.123635 1.816179 0.124342 20 1 0 2.904591 1.597445 -1.820056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389912 0.000000 3 C 2.400506 1.392222 0.000000 4 C 2.775692 2.413950 1.388915 0.000000 5 C 2.429129 2.812797 2.425198 1.398934 0.000000 6 C 1.390531 2.410094 2.769679 2.398024 1.398148 7 H 2.144536 3.389557 3.854352 3.382835 2.147976 8 C 3.774916 4.300686 3.810086 2.541732 1.488747 9 C 4.957484 5.244672 4.460572 3.090573 2.566000 10 H 5.783211 6.192121 5.481577 4.133009 3.479319 11 H 5.103236 5.116082 4.129750 2.825058 2.796581 12 H 3.999195 4.817128 4.590878 3.452348 2.166510 13 H 3.859373 3.387735 2.135882 1.084096 2.157618 14 H 3.384991 2.149740 1.083871 2.142299 3.402007 15 H 2.151660 1.083277 2.152764 3.395940 3.896072 16 H 1.083815 2.149336 3.386393 3.859464 3.405460 17 H 5.847938 6.022383 5.102370 3.735031 3.441343 18 B 5.017813 5.349678 4.631100 3.322426 2.755811 19 H 4.867145 4.956876 4.126523 2.963788 2.817649 20 H 5.727534 6.252420 5.683701 4.411882 3.626412 6 7 8 9 10 6 C 0.000000 7 H 1.084689 0.000000 8 C 2.483510 2.666736 0.000000 9 C 3.767482 4.023930 1.427017 0.000000 10 H 4.520710 4.573299 2.170210 1.082414 0.000000 11 H 4.114062 4.594396 2.177105 1.083675 1.824519 12 H 2.610246 2.332224 1.082367 2.128582 2.416987 13 H 3.387770 4.288777 2.777865 2.832331 3.885492 14 H 3.853510 4.938188 4.681624 5.123273 6.158112 15 H 3.393961 4.285755 5.383897 6.307177 7.257035 16 H 2.144861 2.462463 4.628174 5.879771 6.629216 17 H 4.698937 4.976992 2.354231 1.498210 1.918015 18 B 3.840131 4.043045 1.727316 1.813264 2.441023 19 H 3.927602 4.360622 2.394449 2.603648 3.442012 20 H 4.466033 4.396921 2.420621 2.567038 2.765368 11 12 13 14 15 11 H 0.000000 12 H 3.055420 0.000000 13 H 2.291282 3.829765 0.000000 14 H 4.607535 5.549323 2.448541 0.000000 15 H 6.120036 5.878724 4.279492 2.480757 0.000000 16 H 6.102874 4.657862 4.943133 4.285848 2.482583 17 H 1.899105 3.030414 3.213529 5.627650 7.063162 18 B 2.504286 2.314604 3.124240 5.307219 6.397823 19 H 2.910469 3.171724 2.669856 4.663741 5.931988 20 H 3.454738 2.501258 4.303959 6.420684 7.300861 16 17 18 19 20 16 H 0.000000 17 H 6.798530 0.000000 18 B 5.900125 1.279238 0.000000 19 H 5.799725 1.925686 1.187248 0.000000 20 H 6.488336 1.951721 1.188989 2.106756 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9985764 1.0784446 0.9361887 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.6750839551 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.23D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000056 -0.000301 0.000054 Rot= 1.000000 -0.000040 0.000008 0.000090 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372339938 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14680107D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.39D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 4.58D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.60D-04 3.33D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.14D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.44D-09 4.77D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.01D-12 1.67D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.38D-15 6.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 343 with 63 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 0.000177227 0.000062093 0.000070057 2 6 -0.000092331 0.000039801 0.000257318 3 6 -0.000155119 -0.000054558 -0.000051546 4 6 0.000057394 -0.000174010 -0.000277846 5 6 0.000747039 -0.000624813 -0.000391542 6 6 0.000009636 -0.000451170 0.000191816 7 1 -0.000005347 -0.000058687 0.000013665 8 6 0.001387362 0.010679468 -0.001037966 9 6 0.010018121 0.004155664 0.004541275 10 1 -0.000524526 -0.001394834 0.000111343 11 1 -0.000505576 -0.001135503 -0.000061671 12 1 -0.000067688 -0.001124040 0.000084019 13 1 -0.000011887 -0.000043434 0.000028659 14 1 0.000000530 -0.000015392 -0.000000450 15 1 -0.000009405 -0.000009349 0.000018628 16 1 0.000012119 -0.000000273 0.000001689 17 1 -0.002618727 -0.006216385 -0.000775603 18 5 -0.012831548 -0.002808760 -0.004701747 19 1 0.002401294 -0.000482506 0.001102004 20 1 0.002011432 -0.000343312 0.000877895 ------------------------------------------------------------------- Cartesian Forces: Max 0.012831548 RMS 0.002929354 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000487( 1) 3 C 2 -0.000413( 2) 1 0.000095( 20) 4 C 3 -0.000337( 3) 2 -0.001196( 21) 1 -0.003163( 38) 0 5 C 4 -0.000339( 4) 3 -0.000950( 22) 2 -0.001308( 39) 0 6 C 1 0.000632( 5) 2 0.000691( 23) 3 0.001202( 40) 0 7 H 6 -0.000014( 6) 1 -0.000011( 24) 2 -0.000105( 41) 0 8 C 5 -0.000624( 7) 6 0.002136( 25) 1 -0.002283( 42) 0 9 C 8 0.008505( 8) 5 -0.005577( 26) 6 0.004483( 43) 0 10 H 9 0.000101( 9) 8 0.000145( 27) 5 -0.002630( 44) 0 11 H 9 0.000269( 10) 8 -0.000389( 28) 5 0.002113( 45) 0 12 H 8 -0.000057( 11) 5 -0.000104( 29) 6 -0.002099( 46) 0 13 H 4 0.000003( 12) 5 0.000064( 30) 6 -0.000077( 47) 0 14 H 3 -0.000001( 13) 4 -0.000001( 31) 5 -0.000027( 48) 0 15 H 2 0.000017( 14) 1 0.000023( 32) 6 0.000017( 49) 0 16 H 1 -0.000011( 15) 2 0.000009( 33) 3 -0.000000( 50) 0 17 H 9 -0.006570( 16) 2 0.003885( 34) 3 0.003732( 51) 0 18 B 8 -0.008964( 17) 2 -0.005359( 35) 3 -0.009431( 52) 0 19 H 18 -0.000442( 18) 1 0.002646( 36) 2 0.002647( 53) 0 20 H 18 -0.000384( 19) 19 0.001580( 37) 1 0.003871( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009431060 RMS 0.002946498 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 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.62634 # 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 -2.347253 -0.069258 -0.256543 2 6 0 -2.348255 -0.069245 1.133401 3 6 0 -1.134280 -0.069649 1.814907 4 6 0 0.065652 -0.072372 1.115350 5 6 0 0.081791 -0.082148 -0.283479 6 6 0 -1.144753 -0.075796 -0.954704 7 1 0 -1.155427 -0.076341 -2.039346 8 6 0 1.335432 -0.091367 -1.086642 9 6 0 2.565872 -0.641249 -0.611434 10 1 0 3.241941 -1.103921 -1.319081 11 1 0 2.619470 -1.041133 0.394478 12 1 0 1.171770 -0.177717 -2.153107 13 1 0 0.996572 -0.046161 1.670341 14 1 0 -1.121468 -0.060779 2.898673 15 1 0 -3.282864 -0.064025 1.681093 16 1 0 -3.284080 -0.064227 -0.801524 17 1 0 3.466483 0.496428 -0.304082 18 5 0 2.485148 1.159835 -0.796870 19 1 0 2.128520 1.815192 0.126578 20 1 0 2.908688 1.596737 -1.818267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389944 0.000000 3 C 2.400460 1.392187 0.000000 4 C 2.775645 2.413976 1.388965 0.000000 5 C 2.429228 2.812977 2.425326 1.398955 0.000000 6 C 1.390496 2.410113 2.769637 2.397960 1.398211 7 H 2.144501 3.389573 3.854316 3.382773 2.147979 8 C 3.775145 4.301003 3.810372 2.541942 1.488883 9 C 4.959023 5.245977 4.461500 3.091359 2.567256 10 H 5.782612 6.191568 5.481141 4.132718 3.478942 11 H 5.102618 5.115552 4.129412 2.824915 2.796264 12 H 3.999030 4.816999 4.590717 3.452159 2.166264 13 H 3.859349 3.387728 2.135879 1.084119 2.157668 14 H 3.384969 2.149713 1.083879 2.142343 3.402114 15 H 2.151704 1.083277 2.152754 3.395982 3.896252 16 H 1.083824 2.149355 3.386351 3.859427 3.405552 17 H 5.841386 6.016438 5.096821 3.728803 3.433848 18 B 5.015448 5.347744 4.629608 3.320976 2.753582 19 H 4.871393 4.960474 4.129036 2.965803 2.820840 20 H 5.730570 6.254861 5.685278 4.413036 3.628439 6 7 8 9 10 6 C 0.000000 7 H 1.084694 0.000000 8 C 2.483740 2.666880 0.000000 9 C 3.769125 4.025682 1.429047 0.000000 10 H 4.520275 4.572914 2.171190 1.082543 0.000000 11 H 4.113580 4.593927 2.178194 1.083808 1.824197 12 H 2.610141 2.332181 1.082399 2.129585 2.416414 13 H 3.387774 4.288798 2.778098 2.832549 3.885509 14 H 3.853477 4.938160 4.681884 5.123892 6.157672 15 H 3.393978 4.285768 5.384215 6.308453 7.256411 16 H 2.144836 2.462421 4.628382 5.881413 6.628558 17 H 4.691934 4.970036 2.345055 1.483198 1.908339 18 B 3.837691 4.040503 1.723752 1.812403 2.443364 19 H 3.931834 4.365023 2.394965 2.601930 3.442507 20 H 4.469171 4.400579 2.420765 2.565648 2.766550 11 12 13 14 15 11 H 0.000000 12 H 3.054752 0.000000 13 H 2.291636 3.829720 0.000000 14 H 4.607245 5.549153 2.448490 0.000000 15 H 6.119450 5.878587 4.279487 2.480755 0.000000 16 H 6.102186 4.657710 4.943119 4.285833 2.482617 17 H 1.889315 3.023090 3.208304 5.622937 7.057529 18 B 2.506315 2.313738 3.123687 5.306093 6.395944 19 H 2.910566 3.175534 2.670046 4.665426 5.935575 20 H 3.455177 2.505531 4.304148 6.421763 7.303353 16 17 18 19 20 16 H 0.000000 17 H 6.792046 0.000000 18 B 5.897656 1.282952 0.000000 19 H 5.804293 1.927369 1.187195 0.000000 20 H 6.491760 1.953093 1.188916 2.106847 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9995316 1.0785707 0.9362331 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.6979377322 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.23D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000055 -0.000303 0.000053 Rot= 1.000000 -0.000040 0.000008 0.000091 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372750433 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14876426D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.39D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 4.57D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.61D-04 3.33D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.12D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.44D-09 4.81D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.03D-12 1.67D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.37D-15 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 343 with 63 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 0.000185559 0.000068197 0.000072945 2 6 -0.000097598 0.000043127 0.000274402 3 6 -0.000165099 -0.000055803 -0.000053660 4 6 0.000062024 -0.000191547 -0.000294940 5 6 0.000797049 -0.000686567 -0.000421697 6 6 0.000003159 -0.000482079 0.000203951 7 1 -0.000006183 -0.000062765 0.000014522 8 6 0.001432062 0.011507952 -0.001130145 9 6 0.010896944 0.004380308 0.004932801 10 1 -0.000584588 -0.001517379 0.000113249 11 1 -0.000564982 -0.001248894 -0.000075575 12 1 -0.000076492 -0.001212169 0.000096621 13 1 -0.000012351 -0.000047991 0.000030120 14 1 0.000000420 -0.000016084 -0.000000397 15 1 -0.000009968 -0.000010197 0.000019903 16 1 0.000012510 -0.000000255 0.000001940 17 1 -0.002802849 -0.006689065 -0.000826275 18 5 -0.013820904 -0.002864004 -0.005083384 19 1 0.002585042 -0.000531740 0.001171478 20 1 0.002166247 -0.000383046 0.000954141 ------------------------------------------------------------------- Cartesian Forces: Max 0.013820904 RMS 0.003157899 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000538( 1) 3 C 2 -0.000435( 2) 1 0.000148( 20) 4 C 3 -0.000365( 3) 2 -0.001261( 21) 1 -0.003894( 38) 0 5 C 4 -0.000369( 4) 3 -0.001020( 22) 2 -0.001645( 39) 0 6 C 1 0.000682( 5) 2 0.000771( 23) 3 0.001035( 40) 0 7 H 6 -0.000014( 6) 1 -0.000012( 24) 2 -0.000112( 41) 0 8 C 5 -0.000661( 7) 6 0.002311( 25) 1 -0.002447( 42) 0 9 C 8 0.009294( 8) 5 -0.006078( 26) 6 0.005073( 43) 0 10 H 9 0.000106( 9) 8 0.000128( 27) 5 -0.002871( 44) 0 11 H 9 0.000288( 10) 8 -0.000442( 28) 5 0.002332( 45) 0 12 H 8 -0.000067( 11) 5 -0.000121( 29) 6 -0.002263( 46) 0 13 H 4 0.000004( 12) 5 0.000067( 30) 6 -0.000085( 47) 0 14 H 3 -0.000001( 13) 4 -0.000001( 31) 5 -0.000029( 48) 0 15 H 2 0.000019( 14) 1 0.000025( 32) 6 0.000018( 49) 0 16 H 1 -0.000012( 15) 2 0.000009( 33) 3 -0.000000( 50) 0 17 H 9 -0.007059( 16) 2 0.004205( 34) 3 0.004049( 51) 0 18 B 8 -0.009561( 17) 2 -0.005908( 35) 3 -0.010439( 52) 0 19 H 18 -0.000493( 18) 1 0.002837( 36) 2 0.002827( 53) 0 20 H 18 -0.000426( 19) 19 0.001723( 37) 1 0.004170( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010438685 RMS 0.003218575 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 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.66549 # 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 -2.347224 -0.069247 -0.256532 2 6 0 -2.348270 -0.069238 1.133444 3 6 0 -1.134306 -0.069658 1.814898 4 6 0 0.065662 -0.072402 1.115303 5 6 0 0.081917 -0.082258 -0.283545 6 6 0 -1.144753 -0.075873 -0.954672 7 1 0 -1.155439 -0.076459 -2.039318 8 6 0 1.335655 -0.089540 -1.086822 9 6 0 2.567608 -0.640561 -0.610648 10 1 0 3.240822 -1.106803 -1.318875 11 1 0 2.618385 -1.043517 0.394330 12 1 0 1.171622 -0.180010 -2.152923 13 1 0 0.996549 -0.046253 1.670398 14 1 0 -1.121467 -0.060809 2.898673 15 1 0 -3.282883 -0.064045 1.681131 16 1 0 -3.284057 -0.064227 -0.801520 17 1 0 3.461200 0.483794 -0.305636 18 5 0 2.482756 1.159351 -0.797752 19 1 0 2.133402 1.814181 0.128784 20 1 0 2.912784 1.596004 -1.816461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389976 0.000000 3 C 2.400415 1.392152 0.000000 4 C 2.775600 2.414002 1.389016 0.000000 5 C 2.429326 2.813155 2.425454 1.398978 0.000000 6 C 1.390460 2.410130 2.769597 2.397897 1.398274 7 H 2.144465 3.389590 3.854280 3.382712 2.147981 8 C 3.775366 4.301314 3.810655 2.542151 1.489015 9 C 4.960582 5.247298 4.462441 3.092159 2.568532 10 H 5.781985 6.190990 5.480689 4.132414 3.478545 11 H 5.101970 5.114995 4.129057 2.824759 2.795926 12 H 3.998855 4.816858 4.590543 3.451960 2.166006 13 H 3.859326 3.387722 2.135877 1.084142 2.157716 14 H 3.384947 2.149686 1.083887 2.142386 3.402221 15 H 2.151748 1.083277 2.152744 3.396024 3.896430 16 H 1.083833 2.149374 3.386311 3.859390 3.405643 17 H 5.834900 6.010553 5.091332 3.722648 3.426435 18 B 5.013091 5.345818 4.628126 3.319540 2.751369 19 H 4.875631 4.964071 4.131555 2.967822 2.824019 20 H 5.733596 6.257289 5.686839 4.414173 3.630454 6 7 8 9 10 6 C 0.000000 7 H 1.084699 0.000000 8 C 2.483963 2.667015 0.000000 9 C 3.770789 4.027454 1.431109 0.000000 10 H 4.519815 4.572500 2.172172 1.082674 0.000000 11 H 4.113070 4.593429 2.179285 1.083944 1.823870 12 H 2.610027 2.332133 1.082433 2.130609 2.415816 13 H 3.387778 4.288817 2.778332 2.832773 3.885522 14 H 3.853445 4.938133 4.682141 5.124522 6.157221 15 H 3.393994 4.285780 5.384525 6.309744 7.255763 16 H 2.144811 2.462379 4.628583 5.883076 6.627870 17 H 4.685006 4.963154 2.336002 1.468235 1.898742 18 B 3.835261 4.037968 1.720213 1.811599 2.445749 19 H 3.936049 4.369401 2.395465 2.600202 3.442999 20 H 4.472299 4.404230 2.420902 2.564245 2.767737 11 12 13 14 15 11 H 0.000000 12 H 3.054057 0.000000 13 H 2.291994 3.829663 0.000000 14 H 4.606945 5.548972 2.448441 0.000000 15 H 6.118839 5.878438 4.279482 2.480753 0.000000 16 H 6.101466 4.657550 4.943105 4.285818 2.482651 17 H 1.879620 3.015837 3.203150 5.618277 7.051952 18 B 2.508403 2.312888 3.123148 5.304976 6.394072 19 H 2.910698 3.179309 2.670247 4.667124 5.939163 20 H 3.455625 2.509796 4.304317 6.422827 7.305833 16 17 18 19 20 16 H 0.000000 17 H 6.785627 0.000000 18 B 5.895193 1.286821 0.000000 19 H 5.808851 1.929170 1.187147 0.000000 20 H 6.495176 1.954575 1.188847 2.106897 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0004345 1.0786924 0.9362759 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.7201492263 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.22D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000054 -0.000305 0.000053 Rot= 1.000000 -0.000041 0.000008 0.000091 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373191201 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15052303D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.39D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 4.56D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.61D-04 3.34D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.10D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.45D-09 4.83D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.04D-12 1.67D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.37D-15 6.64D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 343 with 63 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 0.000193372 0.000074021 0.000075752 2 6 -0.000102562 0.000046531 0.000290914 3 6 -0.000174521 -0.000057009 -0.000055716 4 6 0.000066841 -0.000209559 -0.000311720 5 6 0.000846083 -0.000747844 -0.000451455 6 6 -0.000003145 -0.000512954 0.000215622 7 1 -0.000007078 -0.000066715 0.000015346 8 6 0.001473445 0.012337469 -0.001222192 9 6 0.011775360 0.004572016 0.005326011 10 1 -0.000647687 -0.001641427 0.000114284 11 1 -0.000627709 -0.001364902 -0.000090860 12 1 -0.000085312 -0.001299265 0.000110164 13 1 -0.000012755 -0.000052638 0.000031395 14 1 0.000000336 -0.000016760 -0.000000361 15 1 -0.000010508 -0.000011015 0.000021142 16 1 0.000012886 -0.000000255 0.000002188 17 1 -0.002974341 -0.007145014 -0.000872697 18 5 -0.014809597 -0.002897766 -0.005467329 19 1 0.002767353 -0.000582530 0.001238359 20 1 0.002319539 -0.000424383 0.001031155 ------------------------------------------------------------------- Cartesian Forces: Max 0.014809597 RMS 0.003384918 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000589( 1) 3 C 2 -0.000458( 2) 1 0.000201( 20) 4 C 3 -0.000394( 3) 2 -0.001330( 21) 1 -0.004704( 38) 0 5 C 4 -0.000400( 4) 3 -0.001095( 22) 2 -0.002020( 39) 0 6 C 1 0.000732( 5) 2 0.000853( 23) 3 0.000827( 40) 0 7 H 6 -0.000015( 6) 1 -0.000014( 24) 2 -0.000119( 41) 0 8 C 5 -0.000698( 7) 6 0.002487( 25) 1 -0.002614( 42) 0 9 C 8 0.010098( 8) 5 -0.006596( 26) 6 0.005705( 43) 0 10 H 9 0.000109( 9) 8 0.000107( 27) 5 -0.003116( 44) 0 11 H 9 0.000306( 10) 8 -0.000500( 28) 5 0.002559( 45) 0 12 H 8 -0.000078( 11) 5 -0.000139( 29) 6 -0.002426( 46) 0 13 H 4 0.000004( 12) 5 0.000069( 30) 6 -0.000093( 47) 0 14 H 3 -0.000001( 13) 4 -0.000001( 31) 5 -0.000030( 48) 0 15 H 2 0.000020( 14) 1 0.000027( 32) 6 0.000020( 49) 0 16 H 1 -0.000012( 15) 2 0.000009( 33) 3 -0.000000( 50) 0 17 H 9 -0.007527( 16) 2 0.004526( 34) 3 0.004367( 51) 0 18 B 8 -0.010147( 17) 2 -0.006478( 35) 3 -0.011489( 52) 0 19 H 18 -0.000547( 18) 1 0.003024( 36) 2 0.003002( 53) 0 20 H 18 -0.000470( 19) 19 0.001869( 37) 1 0.004466( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011488787 RMS 0.003499645 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 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.70463 # 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 -2.347195 -0.069236 -0.256521 2 6 0 -2.348285 -0.069231 1.133487 3 6 0 -1.134332 -0.069666 1.814890 4 6 0 0.065672 -0.072434 1.115257 5 6 0 0.082042 -0.082369 -0.283612 6 6 0 -1.144754 -0.075949 -0.954640 7 1 0 -1.155452 -0.076577 -2.039291 8 6 0 1.335871 -0.087708 -1.087004 9 6 0 2.569362 -0.639891 -0.609855 10 1 0 3.239663 -1.109718 -1.318681 11 1 0 2.617258 -1.045952 0.394165 12 1 0 1.171469 -0.182306 -2.152726 13 1 0 0.996527 -0.046347 1.670452 14 1 0 -1.121467 -0.060839 2.898672 15 1 0 -3.282901 -0.064064 1.681168 16 1 0 -3.284035 -0.064228 -0.801516 17 1 0 3.455968 0.471192 -0.307168 18 5 0 2.480361 1.158895 -0.798638 19 1 0 2.138288 1.813145 0.130964 20 1 0 2.916883 1.595245 -1.814636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390008 0.000000 3 C 2.400371 1.392118 0.000000 4 C 2.775556 2.414028 1.389065 0.000000 5 C 2.429424 2.813332 2.425581 1.399001 0.000000 6 C 1.390425 2.410147 2.769557 2.397836 1.398337 7 H 2.144429 3.389606 3.854246 3.382652 2.147984 8 C 3.775582 4.301619 3.810934 2.542360 1.489145 9 C 4.962159 5.248633 4.463395 3.092973 2.569829 10 H 5.781329 6.190388 5.480219 4.132098 3.478129 11 H 5.101291 5.114412 4.128683 2.824590 2.795567 12 H 3.998672 4.816705 4.590357 3.451749 2.165738 13 H 3.859304 3.387717 2.135876 1.084165 2.157765 14 H 3.384926 2.149659 1.083894 2.142429 3.402328 15 H 2.151792 1.083276 2.152734 3.396066 3.896607 16 H 1.083842 2.149393 3.386271 3.859355 3.405735 17 H 5.828494 6.004741 5.085914 3.716576 3.419117 18 B 5.010738 5.343896 4.626650 3.318115 2.749167 19 H 4.879863 4.967669 4.134081 2.969845 2.827189 20 H 5.736614 6.259705 5.688386 4.415296 3.632457 6 7 8 9 10 6 C 0.000000 7 H 1.084704 0.000000 8 C 2.484181 2.667145 0.000000 9 C 3.772474 4.029249 1.433205 0.000000 10 H 4.519326 4.572056 2.173155 1.082809 0.000000 11 H 4.112531 4.592901 2.180377 1.084083 1.823538 12 H 2.609905 2.332082 1.082469 2.131651 2.415192 13 H 3.387782 4.288837 2.778566 2.833003 3.885529 14 H 3.853412 4.938106 4.682397 5.125162 6.156758 15 H 3.394010 4.285792 5.384829 6.311050 7.255090 16 H 2.144786 2.462337 4.628777 5.884758 6.627152 17 H 4.678165 4.956359 2.327086 1.453340 1.889239 18 B 3.832836 4.035436 1.716692 1.810853 2.448181 19 H 3.940250 4.373760 2.395947 2.598466 3.443490 20 H 4.475419 4.407876 2.421029 2.562831 2.768932 11 12 13 14 15 11 H 0.000000 12 H 3.053333 0.000000 13 H 2.292355 3.829593 0.000000 14 H 4.606634 5.548777 2.448393 0.000000 15 H 6.118200 5.878276 4.279478 2.480751 0.000000 16 H 6.100713 4.657383 4.943091 4.285803 2.482684 17 H 1.870035 3.008668 3.198075 5.613678 7.046442 18 B 2.510551 2.312049 3.122623 5.303868 6.392203 19 H 2.910863 3.183049 2.670459 4.668836 5.942755 20 H 3.456081 2.514053 4.304467 6.423874 7.308302 16 17 18 19 20 16 H 0.000000 17 H 6.779284 0.000000 18 B 5.892732 1.290847 0.000000 19 H 5.813401 1.931082 1.187104 0.000000 20 H 6.498588 1.956161 1.188784 2.106905 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0012842 1.0788096 0.9363172 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.7416863045 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.22D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000054 -0.000307 0.000053 Rot= 1.000000 -0.000041 0.000007 0.000092 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373661510 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15207936D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.40D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 4.55D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.62D-04 3.34D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.09D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.45D-09 4.82D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.05D-12 1.66D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.37D-15 6.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 343 with 63 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 0.000200617 0.000079448 0.000078532 2 6 -0.000107182 0.000050013 0.000306710 3 6 -0.000183273 -0.000058230 -0.000057735 4 6 0.000071848 -0.000227990 -0.000328159 5 6 0.000893776 -0.000807912 -0.000480506 6 6 -0.000009007 -0.000543759 0.000226741 7 1 -0.000008032 -0.000070498 0.000016130 8 6 0.001512570 0.013163527 -0.001313143 9 6 0.012644404 0.004723867 0.005717620 10 1 -0.000713581 -0.001766168 0.000114430 11 1 -0.000693559 -0.001482724 -0.000107490 12 1 -0.000093977 -0.001384579 0.000124611 13 1 -0.000013097 -0.000057340 0.000032453 14 1 0.000000287 -0.000017425 -0.000000347 15 1 -0.000011019 -0.000011785 0.000022335 16 1 0.000013254 -0.000000273 0.000002431 17 1 -0.003129215 -0.007577240 -0.000913662 18 5 -0.015791942 -0.002909259 -0.005851513 19 1 0.002946951 -0.000634597 0.001302115 20 1 0.002470179 -0.000467077 0.001108450 ------------------------------------------------------------------- Cartesian Forces: Max 0.015791942 RMS 0.003608602 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000643( 1) 3 C 2 -0.000481( 2) 1 0.000253( 20) 4 C 3 -0.000427( 3) 2 -0.001405( 21) 1 -0.005595( 38) 0 5 C 4 -0.000433( 4) 3 -0.001176( 22) 2 -0.002435( 39) 0 6 C 1 0.000785( 5) 2 0.000937( 23) 3 0.000577( 40) 0 7 H 6 -0.000016( 6) 1 -0.000016( 24) 2 -0.000126( 41) 0 8 C 5 -0.000735( 7) 6 0.002665( 25) 1 -0.002783( 42) 0 9 C 8 0.010910( 8) 5 -0.007128( 26) 6 0.006377( 43) 0 10 H 9 0.000112( 9) 8 0.000081( 27) 5 -0.003364( 44) 0 11 H 9 0.000323( 10) 8 -0.000563( 28) 5 0.002790( 45) 0 12 H 8 -0.000090( 11) 5 -0.000156( 29) 6 -0.002586( 46) 0 13 H 4 0.000004( 12) 5 0.000072( 30) 6 -0.000101( 47) 0 14 H 3 -0.000000( 13) 4 -0.000000( 31) 5 -0.000031( 48) 0 15 H 2 0.000021( 14) 1 0.000028( 32) 6 0.000021( 49) 0 16 H 1 -0.000013( 15) 2 0.000009( 33) 3 -0.000000( 50) 0 17 H 9 -0.007965( 16) 2 0.004846( 34) 3 0.004681( 51) 0 18 B 8 -0.010719( 17) 2 -0.007067( 35) 3 -0.012578( 52) 0 19 H 18 -0.000602( 18) 1 0.003208( 36) 2 0.003173( 53) 0 20 H 18 -0.000515( 19) 19 0.002014( 37) 1 0.004757( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012577714 RMS 0.003788912 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 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.74378 # 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 -2.347168 -0.069225 -0.256510 2 6 0 -2.348300 -0.069224 1.133530 3 6 0 -1.134358 -0.069674 1.814882 4 6 0 0.065682 -0.072466 1.115212 5 6 0 0.082167 -0.082483 -0.283679 6 6 0 -1.144755 -0.076024 -0.954609 7 1 0 -1.155466 -0.076694 -2.039265 8 6 0 1.336079 -0.085870 -1.087187 9 6 0 2.571131 -0.639242 -0.609055 10 1 0 3.238462 -1.112667 -1.318498 11 1 0 2.616088 -1.048438 0.393981 12 1 0 1.171310 -0.184606 -2.152516 13 1 0 0.996505 -0.046443 1.670506 14 1 0 -1.121466 -0.060867 2.898672 15 1 0 -3.282920 -0.064084 1.681205 16 1 0 -3.284013 -0.064228 -0.801512 17 1 0 3.450800 0.458636 -0.308674 18 5 0 2.477958 1.158464 -0.799530 19 1 0 2.143181 1.812084 0.133119 20 1 0 2.920988 1.594460 -1.812791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390040 0.000000 3 C 2.400328 1.392084 0.000000 4 C 2.775513 2.414054 1.389115 0.000000 5 C 2.429522 2.813508 2.425707 1.399024 0.000000 6 C 1.390390 2.410164 2.769518 2.397775 1.398401 7 H 2.144394 3.389622 3.854211 3.382594 2.147987 8 C 3.775792 4.301919 3.811210 2.542567 1.489272 9 C 4.963756 5.249984 4.464362 3.093802 2.571147 10 H 5.780644 6.189760 5.479731 4.131767 3.477690 11 H 5.100578 5.113799 4.128290 2.824406 2.795183 12 H 3.998479 4.816541 4.590159 3.451526 2.165459 13 H 3.859282 3.387711 2.135875 1.084187 2.157812 14 H 3.384905 2.149632 1.083902 2.142472 3.402434 15 H 2.151836 1.083276 2.152724 3.396108 3.896782 16 H 1.083850 2.149411 3.386232 3.859320 3.405826 17 H 5.822181 5.999013 5.080578 3.710599 3.411909 18 B 5.008386 5.341976 4.625181 3.316700 2.746974 19 H 4.884093 4.971272 4.136617 2.971875 2.830351 20 H 5.739627 6.262112 5.689919 4.416403 3.634450 6 7 8 9 10 6 C 0.000000 7 H 1.084709 0.000000 8 C 2.484393 2.667270 0.000000 9 C 3.774180 4.031065 1.435335 0.000000 10 H 4.518809 4.571580 2.174139 1.082946 0.000000 11 H 4.111960 4.592340 2.181472 1.084225 1.823200 12 H 2.609776 2.332028 1.082508 2.132713 2.414539 13 H 3.387786 4.288856 2.778801 2.833241 3.885530 14 H 3.853381 4.938079 4.682652 5.125811 6.156280 15 H 3.394025 4.285804 5.385129 6.312370 7.254389 16 H 2.144762 2.462296 4.628966 5.886459 6.626400 17 H 4.671426 4.949667 2.318322 1.438534 1.879847 18 B 3.830413 4.032905 1.713185 1.810168 2.450660 19 H 3.944443 4.378105 2.396412 2.596721 3.443981 20 H 4.478533 4.411521 2.421146 2.561406 2.770136 11 12 13 14 15 11 H 0.000000 12 H 3.052578 0.000000 13 H 2.292718 3.829509 0.000000 14 H 4.606309 5.548570 2.448347 0.000000 15 H 6.117531 5.878104 4.279475 2.480749 0.000000 16 H 6.099923 4.657210 4.943079 4.285788 2.482717 17 H 1.860575 3.001598 3.193089 5.609151 7.041011 18 B 2.512760 2.311221 3.122111 5.302765 6.390335 19 H 2.911061 3.186759 2.670683 4.670562 5.946356 20 H 3.456547 2.518305 4.304596 6.424907 7.310762 16 17 18 19 20 16 H 0.000000 17 H 6.773033 0.000000 18 B 5.890271 1.295037 0.000000 19 H 5.817948 1.933099 1.187067 0.000000 20 H 6.501997 1.957847 1.188725 2.106872 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0020800 1.0789224 0.9363572 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.7625073665 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.22D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000054 -0.000309 0.000053 Rot= 1.000000 -0.000041 0.000008 0.000092 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.374160298 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15343735D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.40D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 4.54D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.63D-04 3.35D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.07D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.45D-09 4.80D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.07D-12 1.66D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.35D-15 6.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 344 with 63 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 0.000207245 0.000084354 0.000081342 2 6 -0.000111420 0.000053575 0.000321645 3 6 -0.000191240 -0.000059523 -0.000059739 4 6 0.000077042 -0.000246784 -0.000344232 5 6 0.000939742 -0.000866003 -0.000508513 6 6 -0.000014146 -0.000574461 0.000237218 7 1 -0.000009044 -0.000074070 0.000016867 8 6 0.001550641 0.013981333 -0.001401955 9 6 0.013494384 0.004828746 0.006104067 10 1 -0.000781970 -0.001890707 0.000113679 11 1 -0.000762272 -0.001601464 -0.000125408 12 1 -0.000102299 -0.001467325 0.000139914 13 1 -0.000013375 -0.000062059 0.000033262 14 1 0.000000282 -0.000018079 -0.000000362 15 1 -0.000011498 -0.000012492 0.000023472 16 1 0.000013620 -0.000000308 0.000002665 17 1 -0.003263317 -0.007978453 -0.000947910 18 5 -0.016761832 -0.002897814 -0.006233707 19 1 0.003122484 -0.000687625 0.001362200 20 1 0.002616973 -0.000510841 0.001185496 ------------------------------------------------------------------- Cartesian Forces: Max 0.016761832 RMS 0.003827038 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000698( 1) 3 C 2 -0.000505( 2) 1 0.000303( 20) 4 C 3 -0.000462( 3) 2 -0.001486( 21) 1 -0.006566( 38) 0 5 C 4 -0.000468( 4) 3 -0.001265( 22) 2 -0.002889( 39) 0 6 C 1 0.000838( 5) 2 0.001023( 23) 3 0.000283( 40) 0 7 H 6 -0.000017( 6) 1 -0.000018( 24) 2 -0.000132( 41) 0 8 C 5 -0.000773( 7) 6 0.002843( 25) 1 -0.002952( 42) 0 9 C 8 0.011724( 8) 5 -0.007674( 26) 6 0.007090( 43) 0 10 H 9 0.000114( 9) 8 0.000050( 27) 5 -0.003614( 44) 0 11 H 9 0.000339( 10) 8 -0.000630( 28) 5 0.003025( 45) 0 12 H 8 -0.000102( 11) 5 -0.000173( 29) 6 -0.002741( 46) 0 13 H 4 0.000004( 12) 5 0.000073( 30) 6 -0.000110( 47) 0 14 H 3 -0.000001( 13) 4 -0.000000( 31) 5 -0.000032( 48) 0 15 H 2 0.000022( 14) 1 0.000030( 32) 6 0.000022( 49) 0 16 H 1 -0.000013( 15) 2 0.000009( 33) 3 -0.000000( 50) 0 17 H 9 -0.008365( 16) 2 0.005161( 34) 3 0.004991( 51) 0 18 B 8 -0.011272( 17) 2 -0.007673( 35) 3 -0.013701( 52) 0 19 H 18 -0.000659( 18) 1 0.003385( 36) 2 0.003337( 53) 0 20 H 18 -0.000562( 19) 19 0.002160( 37) 1 0.005040( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013701215 RMS 0.004085467 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 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.78293 # 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 -2.347141 -0.069214 -0.256499 2 6 0 -2.348315 -0.069217 1.133572 3 6 0 -1.134383 -0.069682 1.814874 4 6 0 0.065692 -0.072499 1.115166 5 6 0 0.082290 -0.082598 -0.283746 6 6 0 -1.144757 -0.076100 -0.954578 7 1 0 -1.155480 -0.076809 -2.039238 8 6 0 1.336281 -0.084022 -1.087373 9 6 0 2.572918 -0.638616 -0.608247 10 1 0 3.237216 -1.115654 -1.318327 11 1 0 2.614870 -1.050978 0.393778 12 1 0 1.171147 -0.186912 -2.152293 13 1 0 0.996485 -0.046541 1.670557 14 1 0 -1.121466 -0.060895 2.898671 15 1 0 -3.282937 -0.064103 1.681242 16 1 0 -3.283992 -0.064229 -0.801508 17 1 0 3.445709 0.446139 -0.310150 18 5 0 2.475545 1.158059 -0.800429 19 1 0 2.148086 1.810996 0.135251 20 1 0 2.925102 1.593647 -1.810924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390072 0.000000 3 C 2.400286 1.392051 0.000000 4 C 2.775471 2.414079 1.389164 0.000000 5 C 2.429620 2.813683 2.425834 1.399048 0.000000 6 C 1.390355 2.410180 2.769479 2.397715 1.398464 7 H 2.144358 3.389637 3.854177 3.382536 2.147990 8 C 3.775998 4.302216 3.811485 2.542775 1.489399 9 C 4.965372 5.251350 4.465342 3.094644 2.572486 10 H 5.779927 6.189103 5.479223 4.131420 3.477229 11 H 5.099831 5.113155 4.127875 2.824205 2.794774 12 H 3.998279 4.816365 4.589949 3.451292 2.165169 13 H 3.859260 3.387706 2.135874 1.084209 2.157859 14 H 3.384885 2.149605 1.083909 2.142514 3.402540 15 H 2.151878 1.083276 2.152714 3.396149 3.896957 16 H 1.083859 2.149430 3.386193 3.859286 3.405917 17 H 5.815976 5.993383 5.075337 3.704731 3.404827 18 B 5.006031 5.340055 4.623714 3.315293 2.744787 19 H 4.888325 4.974884 4.139165 2.973912 2.833509 20 H 5.742637 6.264511 5.691440 4.417496 3.636433 6 7 8 9 10 6 C 0.000000 7 H 1.084714 0.000000 8 C 2.484602 2.667391 0.000000 9 C 3.775907 4.032904 1.437500 0.000000 10 H 4.518261 4.571072 2.175123 1.083085 0.000000 11 H 4.111356 4.591744 2.182567 1.084369 1.822855 12 H 2.609639 2.331973 1.082549 2.133794 2.413857 13 H 3.387790 4.288875 2.779036 2.833485 3.885526 14 H 3.853349 4.938052 4.682905 5.126471 6.155786 15 H 3.394039 4.285815 5.385425 6.313704 7.253660 16 H 2.144737 2.462255 4.629150 5.888180 6.625614 17 H 4.664805 4.943093 2.309726 1.423840 1.870585 18 B 3.827988 4.030371 1.709686 1.809546 2.453189 19 H 3.948630 4.382439 2.396859 2.594970 3.444470 20 H 4.481645 4.415167 2.421251 2.559974 2.771350 11 12 13 14 15 11 H 0.000000 12 H 3.051790 0.000000 13 H 2.293083 3.829412 0.000000 14 H 4.605970 5.548351 2.448303 0.000000 15 H 6.116831 5.877920 4.279472 2.480747 0.000000 16 H 6.099095 4.657031 4.943066 4.285773 2.482749 17 H 1.851261 2.994642 3.188202 5.604704 7.035672 18 B 2.515032 2.310398 3.121610 5.301667 6.388465 19 H 2.911292 3.190440 2.670917 4.672306 5.949967 20 H 3.457022 2.522555 4.304706 6.425925 7.313215 16 17 18 19 20 16 H 0.000000 17 H 6.766889 0.000000 18 B 5.887805 1.299393 0.000000 19 H 5.822496 1.935211 1.187035 0.000000 20 H 6.505407 1.959625 1.188671 2.106797 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0028208 1.0790308 0.9363958 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.7825604210 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.22D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000054 -0.000310 0.000054 Rot= 1.000000 -0.000041 0.000008 0.000093 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.374686157 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15460314D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.40D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 4.52D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.63D-04 3.36D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.07D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.45D-09 4.77D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.08D-12 1.66D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.36D-15 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 343 with 63 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 0.000213208 0.000088615 0.000084247 2 6 -0.000115237 0.000057216 0.000335573 3 6 -0.000198310 -0.000060947 -0.000061751 4 6 0.000082419 -0.000265885 -0.000359918 5 6 0.000983574 -0.000921318 -0.000535114 6 6 -0.000018265 -0.000605034 0.000246966 7 1 -0.000010113 -0.000077389 0.000017550 8 6 0.001588996 0.014785809 -0.001487520 9 6 0.014315017 0.004879509 0.006481568 10 1 -0.000852486 -0.002014069 0.000112032 11 1 -0.000833516 -0.001720144 -0.000144529 12 1 -0.000110073 -0.001546679 0.000156016 13 1 -0.000013585 -0.000066753 0.000033791 14 1 0.000000331 -0.000018726 -0.000000412 15 1 -0.000011940 -0.000013118 0.000024544 16 1 0.000013992 -0.000000360 0.000002885 17 1 -0.003372438 -0.008341223 -0.000974170 18 5 -0.017712770 -0.002862892 -0.006611530 19 1 0.003292526 -0.000741261 0.001418050 20 1 0.002758668 -0.000555352 0.001261722 ------------------------------------------------------------------- Cartesian Forces: Max 0.017712770 RMS 0.004038243 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000754( 1) 3 C 2 -0.000529( 2) 1 0.000349( 20) 4 C 3 -0.000500( 3) 2 -0.001575( 21) 1 -0.007617( 38) 0 5 C 4 -0.000504( 4) 3 -0.001362( 22) 2 -0.003383( 39) 0 6 C 1 0.000894( 5) 2 0.001111( 23) 3 -0.000055( 40) 0 7 H 6 -0.000017( 6) 1 -0.000020( 24) 2 -0.000138( 41) 0 8 C 5 -0.000810( 7) 6 0.003021( 25) 1 -0.003123( 42) 0 9 C 8 0.012536( 8) 5 -0.008233( 26) 6 0.007842( 43) 0 10 H 9 0.000114( 9) 8 0.000015( 27) 5 -0.003863( 44) 0 11 H 9 0.000354( 10) 8 -0.000702( 28) 5 0.003262( 45) 0 12 H 8 -0.000116( 11) 5 -0.000190( 29) 6 -0.002890( 46) 0 13 H 4 0.000004( 12) 5 0.000075( 30) 6 -0.000118( 47) 0 14 H 3 -0.000001( 13) 4 -0.000001( 31) 5 -0.000033( 48) 0 15 H 2 0.000023( 14) 1 0.000031( 32) 6 0.000023( 49) 0 16 H 1 -0.000014( 15) 2 0.000009( 33) 3 -0.000000( 50) 0 17 H 9 -0.008719( 16) 2 0.005469( 34) 3 0.005294( 51) 0 18 B 8 -0.011803( 17) 2 -0.008293( 35) 3 -0.014854( 52) 0 19 H 18 -0.000717( 18) 1 0.003556( 36) 2 0.003493( 53) 0 20 H 18 -0.000609( 19) 19 0.002304( 37) 1 0.005314( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014854451 RMS 0.004388287 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 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.82207 # 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 -2.347114 -0.069203 -0.256489 2 6 0 -2.348329 -0.069209 1.133614 3 6 0 -1.134407 -0.069689 1.814867 4 6 0 0.065702 -0.072533 1.115121 5 6 0 0.082413 -0.082714 -0.283814 6 6 0 -1.144760 -0.076176 -0.954547 7 1 0 -1.155496 -0.076925 -2.039212 8 6 0 1.336479 -0.082162 -1.087560 9 6 0 2.574720 -0.638016 -0.607430 10 1 0 3.235924 -1.118682 -1.318167 11 1 0 2.613603 -1.053574 0.393556 12 1 0 1.170981 -0.189225 -2.152057 13 1 0 0.996465 -0.046642 1.670607 14 1 0 -1.121465 -0.060923 2.898671 15 1 0 -3.282955 -0.064123 1.681278 16 1 0 -3.283971 -0.064229 -0.801503 17 1 0 3.440713 0.433719 -0.311590 18 5 0 2.473117 1.157679 -0.801337 19 1 0 2.153009 1.809880 0.137364 20 1 0 2.929229 1.592807 -1.809033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390103 0.000000 3 C 2.400244 1.392017 0.000000 4 C 2.775429 2.414105 1.389214 0.000000 5 C 2.429719 2.813857 2.425960 1.399072 0.000000 6 C 1.390320 2.410196 2.769440 2.397656 1.398527 7 H 2.144322 3.389651 3.854143 3.382479 2.147994 8 C 3.776202 4.302509 3.811759 2.542984 1.489526 9 C 4.967007 5.252731 4.466334 3.095501 2.573846 10 H 5.779177 6.188417 5.478694 4.131057 3.476744 11 H 5.099045 5.112478 4.127437 2.823986 2.794337 12 H 3.998071 4.816179 4.589726 3.451045 2.164869 13 H 3.859239 3.387701 2.135874 1.084230 2.157904 14 H 3.384865 2.149579 1.083917 2.142557 3.402647 15 H 2.151921 1.083276 2.152704 3.396191 3.897132 16 H 1.083867 2.149449 3.386155 3.859253 3.406008 17 H 5.809897 5.987867 5.070203 3.698985 3.397889 18 B 5.003671 5.338130 4.622249 3.313891 2.742602 19 H 4.892564 4.978508 4.141727 2.975960 2.836665 20 H 5.745647 6.266904 5.692950 4.418576 3.638409 6 7 8 9 10 6 C 0.000000 7 H 1.084719 0.000000 8 C 2.484808 2.667509 0.000000 9 C 3.777656 4.034766 1.439701 0.000000 10 H 4.517680 4.570529 2.176108 1.083226 0.000000 11 H 4.110715 4.591112 2.183664 1.084515 1.822503 12 H 2.609495 2.331917 1.082592 2.134893 2.413142 13 H 3.387794 4.288894 2.779272 2.833737 3.885514 14 H 3.853318 4.938026 4.683158 5.127140 6.155276 15 H 3.394053 4.285825 5.385718 6.315053 7.252900 16 H 2.144713 2.462213 4.629331 5.889920 6.624791 17 H 4.658320 4.936656 2.301318 1.409283 1.861474 18 B 3.825559 4.027830 1.706188 1.808989 2.455771 19 H 3.952816 4.386767 2.397286 2.593212 3.444960 20 H 4.484756 4.418819 2.421342 2.558534 2.772578 11 12 13 14 15 11 H 0.000000 12 H 3.050967 0.000000 13 H 2.293448 3.829300 0.000000 14 H 4.605615 5.548118 2.448259 0.000000 15 H 6.116097 5.877725 4.279469 2.480744 0.000000 16 H 6.098225 4.656846 4.943053 4.285759 2.482782 17 H 1.842113 2.987819 3.183425 5.600349 7.030439 18 B 2.517368 2.309579 3.121120 5.300572 6.386591 19 H 2.911554 3.194096 2.671161 4.674067 5.953593 20 H 3.457506 2.526804 4.304795 6.426929 7.315662 16 17 18 19 20 16 H 0.000000 17 H 6.760869 0.000000 18 B 5.885331 1.303922 0.000000 19 H 5.827050 1.937410 1.187010 0.000000 20 H 6.508820 1.961488 1.188624 2.106679 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0035053 1.0791348 0.9364331 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.8017821212 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.22D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000055 -0.000312 0.000054 Rot= 1.000000 -0.000041 0.000008 0.000093 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.375237338 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15558439D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.40D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 4.50D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.64D-04 3.36D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.07D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.45D-09 4.72D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.10D-12 1.66D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.37D-15 6.83D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 343 with 63 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 0.000218462 0.000092101 0.000087312 2 6 -0.000118595 0.000060939 0.000348344 3 6 -0.000204370 -0.000062567 -0.000063796 4 6 0.000087969 -0.000285230 -0.000375199 5 6 0.001024856 -0.000973039 -0.000559926 6 6 -0.000021055 -0.000635454 0.000255899 7 1 -0.000011235 -0.000080410 0.000018173 8 6 0.001629074 0.015571619 -0.001568671 9 6 0.015095589 0.004869170 0.006846168 10 1 -0.000924689 -0.002135206 0.000109500 11 1 -0.000906891 -0.001837702 -0.000164740 12 1 -0.000117078 -0.001621795 0.000172847 13 1 -0.000013723 -0.000071376 0.000034010 14 1 0.000000445 -0.000019368 -0.000000501 15 1 -0.000012340 -0.000013645 0.000025540 16 1 0.000014375 -0.000000427 0.000003088 17 1 -0.003452434 -0.008658153 -0.000991198 18 5 -0.018637897 -0.002804097 -0.006982458 19 1 0.003455583 -0.000795116 0.001469091 20 1 0.002893955 -0.000600241 0.001336518 ------------------------------------------------------------------- Cartesian Forces: Max 0.018637897 RMS 0.004240199 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000811( 1) 3 C 2 -0.000555( 2) 1 0.000389( 20) 4 C 3 -0.000541( 3) 2 -0.001674( 21) 1 -0.008747( 38) 0 5 C 4 -0.000541( 4) 3 -0.001468( 22) 2 -0.003916( 39) 0 6 C 1 0.000951( 5) 2 0.001199( 23) 3 -0.000438( 40) 0 7 H 6 -0.000018( 6) 1 -0.000023( 24) 2 -0.000143( 41) 0 8 C 5 -0.000848( 7) 6 0.003197( 25) 1 -0.003294( 42) 0 9 C 8 0.013338( 8) 5 -0.008801( 26) 6 0.008631( 43) 0 10 H 9 0.000113( 9) 8 -0.000025( 27) 5 -0.004109( 44) 0 11 H 9 0.000367( 10) 8 -0.000779( 28) 5 0.003498( 45) 0 12 H 8 -0.000131( 11) 5 -0.000205( 29) 6 -0.003030( 46) 0 13 H 4 0.000004( 12) 5 0.000075( 30) 6 -0.000126( 47) 0 14 H 3 -0.000001( 13) 4 -0.000001( 31) 5 -0.000034( 48) 0 15 H 2 0.000023( 14) 1 0.000032( 32) 6 0.000024( 49) 0 16 H 1 -0.000014( 15) 2 0.000009( 33) 3 -0.000001( 50) 0 17 H 9 -0.009018( 16) 2 0.005768( 34) 3 0.005585( 51) 0 18 B 8 -0.012308( 17) 2 -0.008924( 35) 3 -0.016032( 52) 0 19 H 18 -0.000776( 18) 1 0.003717( 36) 2 0.003640( 53) 0 20 H 18 -0.000657( 19) 19 0.002445( 37) 1 0.005577( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.016032010 RMS 0.004696256 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 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.86122 # 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 -2.347088 -0.069192 -0.256478 2 6 0 -2.348343 -0.069202 1.133656 3 6 0 -1.134432 -0.069697 1.814859 4 6 0 0.065713 -0.072567 1.115076 5 6 0 0.082536 -0.082831 -0.283881 6 6 0 -1.144762 -0.076253 -0.954516 7 1 0 -1.155512 -0.077039 -2.039186 8 6 0 1.336673 -0.080286 -1.087748 9 6 0 2.576538 -0.637445 -0.606604 10 1 0 3.234583 -1.121755 -1.318018 11 1 0 2.612283 -1.056228 0.393314 12 1 0 1.170812 -0.191546 -2.151806 13 1 0 0.996446 -0.046745 1.670654 14 1 0 -1.121465 -0.060951 2.898670 15 1 0 -3.282973 -0.064142 1.681315 16 1 0 -3.283951 -0.064230 -0.801499 17 1 0 3.435827 0.421392 -0.312989 18 5 0 2.470671 1.157323 -0.802255 19 1 0 2.157956 1.808733 0.139458 20 1 0 2.933373 1.591938 -1.807114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390134 0.000000 3 C 2.400203 1.391984 0.000000 4 C 2.775389 2.414130 1.389263 0.000000 5 C 2.429817 2.814031 2.426086 1.399096 0.000000 6 C 1.390286 2.410211 2.769402 2.397598 1.398591 7 H 2.144286 3.389666 3.854110 3.382423 2.147998 8 C 3.776404 4.302802 3.812033 2.543194 1.489654 9 C 4.968662 5.254128 4.467340 3.096371 2.575227 10 H 5.778391 6.187700 5.478141 4.130675 3.476234 11 H 5.098219 5.111765 4.126973 2.823747 2.793871 12 H 3.997857 4.815981 4.589491 3.450785 2.164557 13 H 3.859218 3.387696 2.135875 1.084250 2.157948 14 H 3.384846 2.149552 1.083924 2.142599 3.402753 15 H 2.151963 1.083277 2.152695 3.396232 3.897306 16 H 1.083875 2.149467 3.386118 3.859220 3.406099 17 H 5.803962 5.982482 5.065192 3.693377 3.391113 18 B 5.001301 5.336198 4.620782 3.312493 2.740416 19 H 4.896814 4.982148 4.144307 2.978020 2.839824 20 H 5.748660 6.269293 5.694449 4.419643 3.640379 6 7 8 9 10 6 C 0.000000 7 H 1.084724 0.000000 8 C 2.485013 2.667627 0.000000 9 C 3.779426 4.036651 1.441940 0.000000 10 H 4.517064 4.569951 2.177095 1.083368 0.000000 11 H 4.110035 4.590441 2.184763 1.084663 1.822143 12 H 2.609345 2.331862 1.082639 2.136010 2.412393 13 H 3.387796 4.288911 2.779508 2.833995 3.885494 14 H 3.853287 4.938000 4.683412 5.127818 6.154747 15 H 3.394067 4.285835 5.386009 6.316417 7.252108 16 H 2.144688 2.462171 4.629510 5.891680 6.623929 17 H 4.651990 4.930374 2.293116 1.394892 1.852535 18 B 3.823120 4.025277 1.702684 1.808502 2.458408 19 H 3.957006 4.391093 2.397694 2.591449 3.445450 20 H 4.487869 4.422479 2.421419 2.557089 2.773820 11 12 13 14 15 11 H 0.000000 12 H 3.050106 0.000000 13 H 2.293814 3.829174 0.000000 14 H 4.605242 5.547873 2.448217 0.000000 15 H 6.115327 5.877520 4.279467 2.480742 0.000000 16 H 6.097312 4.656657 4.943040 4.285745 2.482814 17 H 1.833153 2.981146 3.178769 5.596098 7.025330 18 B 2.519771 2.308759 3.120641 5.299478 6.384709 19 H 2.911848 3.197727 2.671416 4.675849 5.957238 20 H 3.458000 2.531057 4.304863 6.427920 7.318107 16 17 18 19 20 16 H 0.000000 17 H 6.754990 0.000000 18 B 5.882845 1.308626 0.000000 19 H 5.831615 1.939685 1.186992 0.000000 20 H 6.512240 1.963428 1.188582 2.106518 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0041317 1.0792345 0.9364693 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.8200967205 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.22D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000056 -0.000313 0.000055 Rot= 1.000000 -0.000042 0.000008 0.000094 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.375811754 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15639020D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.40D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 4.48D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.64D-04 3.36D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.07D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.45D-09 4.68D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.11D-12 1.66D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.39D-15 6.79D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 343 with 63 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 0.000222967 0.000094682 0.000090601 2 6 -0.000121454 0.000064742 0.000359815 3 6 -0.000209312 -0.000064450 -0.000065901 4 6 0.000093679 -0.000304760 -0.000390058 5 6 0.001063165 -0.001020331 -0.000582555 6 6 -0.000022207 -0.000665701 0.000263935 7 1 -0.000012406 -0.000083091 0.000018728 8 6 0.001672378 0.016333189 -0.001644199 9 6 0.015825138 0.004791109 0.007193793 10 1 -0.000998065 -0.002253002 0.000106102 11 1 -0.000981921 -0.001952999 -0.000185892 12 1 -0.000123078 -0.001691804 0.000190323 13 1 -0.000013786 -0.000075880 0.000033891 14 1 0.000000632 -0.000020007 -0.000000636 15 1 -0.000012695 -0.000014056 0.000026450 16 1 0.000014776 -0.000000507 0.000003270 17 1 -0.003499360 -0.008922089 -0.000997813 18 5 -0.019530024 -0.002721185 -0.007343828 19 1 0.003610099 -0.000848759 0.001514738 20 1 0.003021474 -0.000645101 0.001409235 ------------------------------------------------------------------- Cartesian Forces: Max 0.019530024 RMS 0.004430891 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000868( 1) 3 C 2 -0.000581( 2) 1 0.000422( 20) 4 C 3 -0.000586( 3) 2 -0.001783( 21) 1 -0.009954( 38) 0 5 C 4 -0.000580( 4) 3 -0.001585( 22) 2 -0.004487( 39) 0 6 C 1 0.001009( 5) 2 0.001286( 23) 3 -0.000866( 40) 0 7 H 6 -0.000019( 6) 1 -0.000025( 24) 2 -0.000148( 41) 0 8 C 5 -0.000886( 7) 6 0.003372( 25) 1 -0.003464( 42) 0 9 C 8 0.014122( 8) 5 -0.009378( 26) 6 0.009455( 43) 0 10 H 9 0.000111( 9) 8 -0.000069( 27) 5 -0.004352( 44) 0 11 H 9 0.000378( 10) 8 -0.000859( 28) 5 0.003732( 45) 0 12 H 8 -0.000146( 11) 5 -0.000219( 29) 6 -0.003162( 46) 0 13 H 4 0.000004( 12) 5 0.000075( 30) 6 -0.000134( 47) 0 14 H 3 -0.000001( 13) 4 -0.000001( 31) 5 -0.000036( 48) 0 15 H 2 0.000024( 14) 1 0.000034( 32) 6 0.000025( 49) 0 16 H 1 -0.000014( 15) 2 0.000009( 33) 3 -0.000001( 50) 0 17 H 9 -0.009254( 16) 2 0.006056( 34) 3 0.005863( 51) 0 18 B 8 -0.012783( 17) 2 -0.009561( 35) 3 -0.017228( 52) 0 19 H 18 -0.000835( 18) 1 0.003868( 36) 2 0.003776( 53) 0 20 H 18 -0.000705( 19) 19 0.002582( 37) 1 0.005824( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.017227934 RMS 0.005008172 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 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.90037 # 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 -2.347063 -0.069181 -0.256468 2 6 0 -2.348357 -0.069195 1.133697 3 6 0 -1.134456 -0.069704 1.814851 4 6 0 0.065724 -0.072603 1.115031 5 6 0 0.082659 -0.082949 -0.283948 6 6 0 -1.144765 -0.076330 -0.954486 7 1 0 -1.155530 -0.077153 -2.039161 8 6 0 1.336866 -0.078391 -1.087938 9 6 0 2.578373 -0.636907 -0.605769 10 1 0 3.233188 -1.124877 -1.317879 11 1 0 2.610908 -1.058942 0.393052 12 1 0 1.170642 -0.193876 -2.151539 13 1 0 0.996427 -0.046850 1.670700 14 1 0 -1.121464 -0.060978 2.898669 15 1 0 -3.282990 -0.064161 1.681351 16 1 0 -3.283931 -0.064230 -0.801494 17 1 0 3.431072 0.409179 -0.314341 18 5 0 2.468202 1.156992 -0.803184 19 1 0 2.162931 1.807555 0.141537 20 1 0 2.937538 1.591039 -1.805167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390165 0.000000 3 C 2.400162 1.391951 0.000000 4 C 2.775349 2.414156 1.389312 0.000000 5 C 2.429916 2.814204 2.426211 1.399120 0.000000 6 C 1.390252 2.410227 2.769364 2.397540 1.398654 7 H 2.144250 3.389680 3.854077 3.382367 2.148003 8 C 3.776607 4.303094 3.812308 2.543405 1.489784 9 C 4.970336 5.255541 4.468358 3.097257 2.576631 10 H 5.777568 6.186949 5.477563 4.130274 3.475696 11 H 5.097350 5.111014 4.126482 2.823487 2.793373 12 H 3.997636 4.815774 4.589243 3.450512 2.164234 13 H 3.859197 3.387692 2.135875 1.084269 2.157991 14 H 3.384826 2.149526 1.083930 2.142642 3.402858 15 H 2.152005 1.083277 2.152685 3.396274 3.897479 16 H 1.083882 2.149485 3.386080 3.859187 3.406190 17 H 5.798191 5.977245 5.060319 3.687924 3.384521 18 B 4.998917 5.334256 4.619312 3.311096 2.738226 19 H 4.901080 4.985809 4.146907 2.980094 2.842987 20 H 5.751678 6.271681 5.695940 4.420699 3.642345 6 7 8 9 10 6 C 0.000000 7 H 1.084729 0.000000 8 C 2.485217 2.667745 0.000000 9 C 3.781217 4.038560 1.444218 0.000000 10 H 4.516412 4.569335 2.178083 1.083512 0.000000 11 H 4.109314 4.589730 2.185862 1.084811 1.821775 12 H 2.609188 2.331808 1.082688 2.137145 2.411607 13 H 3.387798 4.288928 2.779745 2.834260 3.885466 14 H 3.853256 4.937974 4.683666 5.128506 6.154198 15 H 3.394082 4.285845 5.386301 6.317795 7.251281 16 H 2.144664 2.462128 4.629688 5.893460 6.623025 17 H 4.645835 4.924270 2.285143 1.380696 1.843793 18 B 3.820668 4.022709 1.699170 1.808088 2.461105 19 H 3.961204 4.395424 2.398080 2.589682 3.445940 20 H 4.490988 4.426152 2.421480 2.555641 2.775078 11 12 13 14 15 11 H 0.000000 12 H 3.049204 0.000000 13 H 2.294180 3.829031 0.000000 14 H 4.604850 5.547613 2.448177 0.000000 15 H 6.114518 5.877305 4.279466 2.480740 0.000000 16 H 6.096352 4.656463 4.943027 4.285730 2.482845 17 H 1.824405 2.974646 3.174247 5.591964 7.020361 18 B 2.522243 2.307936 3.120170 5.298384 6.382816 19 H 2.912173 3.201338 2.671683 4.677653 5.960906 20 H 3.458505 2.535314 4.304909 6.428898 7.320551 16 17 18 19 20 16 H 0.000000 17 H 6.749274 0.000000 18 B 5.880342 1.313511 0.000000 19 H 5.836196 1.942026 1.186981 0.000000 20 H 6.515669 1.965434 1.188546 2.106313 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0046982 1.0793298 0.9365045 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.8374149756 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.22D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000057 -0.000315 0.000056 Rot= 1.000000 -0.000042 0.000008 0.000094 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.376406997 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15703066D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.40D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 4.46D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.65D-04 3.37D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.07D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.44D-09 4.63D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.13D-12 1.68D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.41D-15 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 344 with 63 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 0.000226691 0.000096228 0.000094180 2 6 -0.000123778 0.000068628 0.000369844 3 6 -0.000213030 -0.000066665 -0.000068091 4 6 0.000099532 -0.000324408 -0.000404474 5 6 0.001098088 -0.001062353 -0.000602600 6 6 -0.000021407 -0.000695758 0.000270993 7 1 -0.000013619 -0.000085388 0.000019211 8 6 0.001720434 0.017064745 -0.001712868 9 6 0.016492672 0.004639326 0.007520324 10 1 -0.001072022 -0.002366286 0.000101869 11 1 -0.001058052 -0.002064828 -0.000207797 12 1 -0.000127830 -0.001755827 0.000208350 13 1 -0.000013768 -0.000080212 0.000033408 14 1 0.000000902 -0.000020646 -0.000000821 15 1 -0.000012999 -0.000014332 0.000027265 16 1 0.000015200 -0.000000599 0.000003426 17 1 -0.003509623 -0.009126354 -0.000992949 18 5 -0.020381673 -0.002614080 -0.007692854 19 1 0.003754463 -0.000901710 0.001554398 20 1 0.003139818 -0.000689483 0.001479187 ------------------------------------------------------------------- Cartesian Forces: Max 0.020381673 RMS 0.004608350 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000926( 1) 3 C 2 -0.000608( 2) 1 0.000446( 20) 4 C 3 -0.000635( 3) 2 -0.001904( 21) 1 -0.011236( 38) 0 5 C 4 -0.000620( 4) 3 -0.001711( 22) 2 -0.005094( 39) 0 6 C 1 0.001070( 5) 2 0.001373( 23) 3 -0.001339( 40) 0 7 H 6 -0.000019( 6) 1 -0.000028( 24) 2 -0.000152( 41) 0 8 C 5 -0.000924( 7) 6 0.003543( 25) 1 -0.003633( 42) 0 9 C 8 0.014881( 8) 5 -0.009962( 26) 6 0.010313( 43) 0 10 H 9 0.000107( 9) 8 -0.000117( 27) 5 -0.004587( 44) 0 11 H 9 0.000387( 10) 8 -0.000943( 28) 5 0.003962( 45) 0 12 H 8 -0.000162( 11) 5 -0.000230( 29) 6 -0.003282( 46) 0 13 H 4 0.000003( 12) 5 0.000074( 30) 6 -0.000142( 47) 0 14 H 3 -0.000001( 13) 4 -0.000002( 31) 5 -0.000037( 48) 0 15 H 2 0.000025( 14) 1 0.000035( 32) 6 0.000025( 49) 0 16 H 1 -0.000015( 15) 2 0.000010( 33) 3 -0.000001( 50) 0 17 H 9 -0.009420( 16) 2 0.006329( 34) 3 0.006125( 51) 0 18 B 8 -0.013223( 17) 2 -0.010202( 35) 3 -0.018436( 52) 0 19 H 18 -0.000894( 18) 1 0.004007( 36) 2 0.003901( 53) 0 20 H 18 -0.000753( 19) 19 0.002713( 37) 1 0.006055( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.018435738 RMS 0.005322754 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 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.93952 # 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 -2.347037 -0.069170 -0.256457 2 6 0 -2.348371 -0.069187 1.133738 3 6 0 -1.134479 -0.069712 1.814844 4 6 0 0.065735 -0.072640 1.114986 5 6 0 0.082781 -0.083068 -0.284015 6 6 0 -1.144767 -0.076408 -0.954456 7 1 0 -1.155548 -0.077266 -2.039135 8 6 0 1.337059 -0.076474 -1.088130 9 6 0 2.580222 -0.636406 -0.604925 10 1 0 3.231738 -1.128051 -1.317750 11 1 0 2.609473 -1.061720 0.392768 12 1 0 1.170471 -0.196217 -2.151257 13 1 0 0.996409 -0.046958 1.670744 14 1 0 -1.121462 -0.061006 2.898668 15 1 0 -3.283007 -0.064180 1.681387 16 1 0 -3.283911 -0.064231 -0.801490 17 1 0 3.426468 0.397100 -0.315639 18 5 0 2.465708 1.156684 -0.804128 19 1 0 2.167940 1.806343 0.143603 20 1 0 2.941728 1.590109 -1.803188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390196 0.000000 3 C 2.400122 1.391919 0.000000 4 C 2.775309 2.414181 1.389361 0.000000 5 C 2.430015 2.814377 2.426337 1.399144 0.000000 6 C 1.390219 2.410242 2.769327 2.397481 1.398717 7 H 2.144214 3.389693 3.854044 3.382312 2.148009 8 C 3.776810 4.303387 3.812585 2.543619 1.489918 9 C 4.972029 5.256969 4.469388 3.098156 2.578057 10 H 5.776704 6.186163 5.476959 4.129851 3.475130 11 H 5.096434 5.110222 4.125961 2.823204 2.792842 12 H 3.997409 4.815556 4.588982 3.450225 2.163900 13 H 3.859175 3.387687 2.135877 1.084288 2.158032 14 H 3.384806 2.149500 1.083937 2.142684 3.402964 15 H 2.152047 1.083277 2.152676 3.396315 3.897653 16 H 1.083889 2.149504 3.386043 3.859155 3.406281 17 H 5.792605 5.972176 5.055602 3.682644 3.378136 18 B 4.996517 5.332302 4.617836 3.309698 2.736027 19 H 4.905366 4.989493 4.149530 2.982185 2.846158 20 H 5.754704 6.274069 5.697422 4.421742 3.644308 6 7 8 9 10 6 C 0.000000 7 H 1.084734 0.000000 8 C 2.485423 2.667865 0.000000 9 C 3.783030 4.040493 1.446537 0.000000 10 H 4.515721 4.568679 2.179071 1.083655 0.000000 11 H 4.108548 4.588974 2.186963 1.084960 1.821397 12 H 2.609026 2.331757 1.082741 2.138296 2.410782 13 H 3.387798 4.288944 2.779981 2.834533 3.885428 14 H 3.853225 4.937948 4.683922 5.129202 6.153627 15 H 3.394096 4.285853 5.386593 6.319187 7.250418 16 H 2.144640 2.462085 4.629867 5.895259 6.622078 17 H 4.639880 4.918367 2.277421 1.366730 1.835274 18 B 3.818199 4.020121 1.695637 1.807752 2.463864 19 H 3.965414 4.399762 2.398443 2.587913 3.446431 20 H 4.494115 4.429841 2.421522 2.554191 2.776356 11 12 13 14 15 11 H 0.000000 12 H 3.048259 0.000000 13 H 2.294545 3.828872 0.000000 14 H 4.604437 5.547340 2.448137 0.000000 15 H 6.113669 5.877080 4.279464 2.480738 0.000000 16 H 6.095343 4.656266 4.943013 4.285716 2.482877 17 H 1.815896 2.968339 3.169872 5.587960 7.015551 18 B 2.524787 2.307106 3.119709 5.297287 6.380911 19 H 2.912528 3.204929 2.671960 4.679481 5.964601 20 H 3.459019 2.539580 4.304933 6.429863 7.322996 16 17 18 19 20 16 H 0.000000 17 H 6.743742 0.000000 18 B 5.877819 1.318579 0.000000 19 H 5.840798 1.944418 1.186977 0.000000 20 H 6.519112 1.967497 1.188517 2.106062 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0052025 1.0794206 0.9365386 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.8536331688 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.22D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000059 -0.000316 0.000057 Rot= 1.000000 -0.000042 0.000008 0.000095 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.377020369 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15751668D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.40D-01 1.12D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 4.43D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.65D-04 3.37D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.07D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.44D-09 4.58D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.14D-12 1.74D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.44D-15 6.63D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 344 with 63 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 0.000229615 0.000096609 0.000098105 2 6 -0.000125527 0.000072594 0.000378295 3 6 -0.000215422 -0.000069285 -0.000070392 4 6 0.000105506 -0.000344107 -0.000418427 5 6 0.001129227 -0.001098263 -0.000619663 6 6 -0.000018353 -0.000725606 0.000277000 7 1 -0.000014864 -0.000087260 0.000019614 8 6 0.001774731 0.017760336 -0.001773436 9 6 0.017087448 0.004408754 0.007821692 10 1 -0.001145889 -0.002473843 0.000096839 11 1 -0.001134652 -0.002171923 -0.000230227 12 1 -0.000131083 -0.001812980 0.000226816 13 1 -0.000013665 -0.000084317 0.000032538 14 1 0.000001264 -0.000021287 -0.000001059 15 1 -0.000013248 -0.000014453 0.000027976 16 1 0.000015653 -0.000000700 0.000003552 17 1 -0.003480194 -0.009265050 -0.000975717 18 5 -0.021185118 -0.002482878 -0.008026641 19 1 0.003887022 -0.000953446 0.001587479 20 1 0.003247548 -0.000732893 0.001545653 ------------------------------------------------------------------- Cartesian Forces: Max 0.021185118 RMS 0.004770704 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000983( 1) 3 C 2 -0.000637( 2) 1 0.000459( 20) 4 C 3 -0.000688( 3) 2 -0.002038( 21) 1 -0.012587( 38) 0 5 C 4 -0.000662( 4) 3 -0.001849( 22) 2 -0.005737( 39) 0 6 C 1 0.001132( 5) 2 0.001458( 23) 3 -0.001858( 40) 0 7 H 6 -0.000019( 6) 1 -0.000030( 24) 2 -0.000156( 41) 0 8 C 5 -0.000963( 7) 6 0.003711( 25) 1 -0.003800( 42) 0 9 C 8 0.015608( 8) 5 -0.010550( 26) 6 0.011200( 43) 0 10 H 9 0.000101( 9) 8 -0.000169( 27) 5 -0.004813( 44) 0 11 H 9 0.000395( 10) 8 -0.001030( 28) 5 0.004184( 45) 0 12 H 8 -0.000179( 11) 5 -0.000239( 29) 6 -0.003389( 46) 0 13 H 4 0.000003( 12) 5 0.000073( 30) 6 -0.000149( 47) 0 14 H 3 -0.000001( 13) 4 -0.000002( 31) 5 -0.000038( 48) 0 15 H 2 0.000026( 14) 1 0.000036( 32) 6 0.000026( 49) 0 16 H 1 -0.000015( 15) 2 0.000010( 33) 3 -0.000001( 50) 0 17 H 9 -0.009508( 16) 2 0.006585( 34) 3 0.006369( 51) 0 18 B 8 -0.013626( 17) 2 -0.010841( 35) 3 -0.019648( 52) 0 19 H 18 -0.000953( 18) 1 0.004132( 36) 2 0.004012( 53) 0 20 H 18 -0.000800( 19) 19 0.002836( 37) 1 0.006265( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.019648461 RMS 0.005638656 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 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.97866 # 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 -2.347013 -0.069160 -0.256446 2 6 0 -2.348385 -0.069179 1.133779 3 6 0 -1.134502 -0.069719 1.814836 4 6 0 0.065747 -0.072678 1.114940 5 6 0 0.082904 -0.083188 -0.284083 6 6 0 -1.144769 -0.076488 -0.954425 7 1 0 -1.155568 -0.077379 -2.039110 8 6 0 1.337253 -0.074530 -1.088323 9 6 0 2.582087 -0.635946 -0.604069 10 1 0 3.230229 -1.131282 -1.317631 11 1 0 2.607974 -1.064565 0.392462 12 1 0 1.170302 -0.198570 -2.150958 13 1 0 0.996392 -0.047069 1.670785 14 1 0 -1.121460 -0.061033 2.898666 15 1 0 -3.283024 -0.064199 1.681423 16 1 0 -3.283890 -0.064232 -0.801485 17 1 0 3.422038 0.385179 -0.316876 18 5 0 2.463183 1.156401 -0.805086 19 1 0 2.172989 1.805095 0.145656 20 1 0 2.945947 1.589147 -1.801174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390226 0.000000 3 C 2.400082 1.391887 0.000000 4 C 2.775270 2.414207 1.389410 0.000000 5 C 2.430115 2.814550 2.426463 1.399168 0.000000 6 C 1.390187 2.410258 2.769289 2.397423 1.398780 7 H 2.144177 3.389706 3.854011 3.382257 2.148015 8 C 3.777017 4.303683 3.812864 2.543836 1.490056 9 C 4.973742 5.258412 4.470431 3.099070 2.579505 10 H 5.775798 6.185338 5.476327 4.129406 3.474533 11 H 5.095469 5.109387 4.125409 2.822895 2.792274 12 H 3.997177 4.815329 4.588709 3.449925 2.163555 13 H 3.859153 3.387683 2.135878 1.084306 2.158071 14 H 3.384787 2.149473 1.083943 2.142726 3.403069 15 H 2.152088 1.083278 2.152667 3.396357 3.897826 16 H 1.083896 2.149522 3.386006 3.859123 3.406372 17 H 5.787229 5.967296 5.051058 3.677556 3.371981 18 B 4.994095 5.330331 4.616352 3.308298 2.733816 19 H 4.909678 4.993207 4.152179 2.984294 2.849341 20 H 5.757742 6.276459 5.698898 4.422775 3.646270 6 7 8 9 10 6 C 0.000000 7 H 1.084739 0.000000 8 C 2.485632 2.667988 0.000000 9 C 3.784864 4.042451 1.448897 0.000000 10 H 4.514988 4.567983 2.180061 1.083798 0.000000 11 H 4.107735 4.588173 2.188065 1.085108 1.821009 12 H 2.608859 2.331710 1.082797 2.139462 2.409914 13 H 3.387796 4.288959 2.780219 2.834813 3.885380 14 H 3.853193 4.937921 4.684180 5.129907 6.153032 15 H 3.394111 4.285862 5.386888 6.320594 7.249515 16 H 2.144617 2.462041 4.630048 5.897077 6.621085 17 H 4.634148 4.912690 2.269976 1.353031 1.827007 18 B 3.815709 4.017510 1.692080 1.807500 2.466690 19 H 3.969641 4.404112 2.398781 2.586142 3.446923 20 H 4.497253 4.433549 2.421544 2.552743 2.777655 11 12 13 14 15 11 H 0.000000 12 H 3.047267 0.000000 13 H 2.294908 3.828696 0.000000 14 H 4.604000 5.547053 2.448099 0.000000 15 H 6.112775 5.876846 4.279464 2.480736 0.000000 16 H 6.094280 4.656066 4.942998 4.285701 2.482909 17 H 1.807655 2.962251 3.165658 5.584102 7.010920 18 B 2.527405 2.306265 3.119255 5.296187 6.378988 19 H 2.912914 3.208502 2.672248 4.681335 5.968327 20 H 3.459545 2.543855 4.304935 6.430816 7.325443 16 17 18 19 20 16 H 0.000000 17 H 6.738419 0.000000 18 B 5.875271 1.323834 0.000000 19 H 5.845425 1.946849 1.186982 0.000000 20 H 6.522570 1.969604 1.188495 2.105764 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0056421 1.0795069 0.9365719 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.8686325610 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.21D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000062 -0.000317 0.000058 Rot= 1.000000 -0.000043 0.000008 0.000095 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.377648922 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15785987D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 1.11D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 4.39D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.65D-04 3.37D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.07D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.43D-09 4.53D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.16D-12 1.80D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.47D-15 6.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 344 with 63 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 0.000231732 0.000095696 0.000102427 2 6 -0.000126663 0.000076640 0.000385042 3 6 -0.000216393 -0.000072386 -0.000072829 4 6 0.000111574 -0.000363786 -0.000431888 5 6 0.001156216 -0.001127235 -0.000633364 6 6 -0.000012755 -0.000755227 0.000281887 7 1 -0.000016128 -0.000088668 0.000019933 8 6 0.001836656 0.018413889 -0.001824673 9 6 0.017599340 0.004095633 0.008094013 10 1 -0.001218916 -0.002574436 0.000091064 11 1 -0.001211015 -0.002272980 -0.000252908 12 1 -0.000132589 -0.001862393 0.000245597 13 1 -0.000013470 -0.000088138 0.000031266 14 1 0.000001727 -0.000021931 -0.000001354 15 1 -0.000013435 -0.000014402 0.000028573 16 1 0.000016140 -0.000000806 0.000003645 17 1 -0.003408864 -0.009333429 -0.000945491 18 5 -0.021932453 -0.002327849 -0.008342219 19 1 0.004006093 -0.001003390 0.001613397 20 1 0.003343204 -0.000774800 0.001607881 ------------------------------------------------------------------- Cartesian Forces: Max 0.021932453 RMS 0.004916242 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001040( 1) 3 C 2 -0.000668( 2) 1 0.000459( 20) 4 C 3 -0.000745( 3) 2 -0.002186( 21) 1 -0.014004( 38) 0 5 C 4 -0.000705( 4) 3 -0.001999( 22) 2 -0.006412( 39) 0 6 C 1 0.001195( 5) 2 0.001540( 23) 3 -0.002419( 40) 0 7 H 6 -0.000020( 6) 1 -0.000033( 24) 2 -0.000158( 41) 0 8 C 5 -0.001001( 7) 6 0.003873( 25) 1 -0.003964( 42) 0 9 C 8 0.016295( 8) 5 -0.011139( 26) 6 0.012113( 43) 0 10 H 9 0.000094( 9) 8 -0.000224( 27) 5 -0.005027( 44) 0 11 H 9 0.000400( 10) 8 -0.001120( 28) 5 0.004397( 45) 0 12 H 8 -0.000197( 11) 5 -0.000245( 29) 6 -0.003481( 46) 0 13 H 4 0.000002( 12) 5 0.000070( 30) 6 -0.000156( 47) 0 14 H 3 -0.000002( 13) 4 -0.000003( 31) 5 -0.000039( 48) 0 15 H 2 0.000026( 14) 1 0.000037( 32) 6 0.000026( 49) 0 16 H 1 -0.000016( 15) 2 0.000010( 33) 3 -0.000001( 50) 0 17 H 9 -0.009514( 16) 2 0.006822( 34) 3 0.006591( 51) 0 18 B 8 -0.013985( 17) 2 -0.011475( 35) 3 -0.020859( 52) 0 19 H 18 -0.001010( 18) 1 0.004241( 36) 2 0.004108( 53) 0 20 H 18 -0.000846( 19) 19 0.002951( 37) 1 0.006453( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.020858728 RMS 0.005954480 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 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.01781 # 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 -2.346988 -0.069150 -0.256435 2 6 0 -2.348398 -0.069170 1.133820 3 6 0 -1.134525 -0.069727 1.814828 4 6 0 0.065759 -0.072717 1.114894 5 6 0 0.083027 -0.083308 -0.284150 6 6 0 -1.144770 -0.076569 -0.954396 7 1 0 -1.155589 -0.077491 -2.039085 8 6 0 1.337450 -0.072557 -1.088518 9 6 0 2.583966 -0.635532 -0.603203 10 1 0 3.228658 -1.134574 -1.317523 11 1 0 2.606409 -1.067478 0.392134 12 1 0 1.170135 -0.200935 -2.150640 13 1 0 0.996375 -0.047181 1.670823 14 1 0 -1.121458 -0.061061 2.898664 15 1 0 -3.283041 -0.064217 1.681459 16 1 0 -3.283870 -0.064233 -0.801481 17 1 0 3.417806 0.373440 -0.318044 18 5 0 2.460623 1.156142 -0.806062 19 1 0 2.178084 1.803809 0.147698 20 1 0 2.950199 1.588152 -1.799123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390256 0.000000 3 C 2.400042 1.391855 0.000000 4 C 2.775231 2.414234 1.389460 0.000000 5 C 2.430215 2.814724 2.426588 1.399191 0.000000 6 C 1.390155 2.410274 2.769251 2.397364 1.398842 7 H 2.144141 3.389718 3.853979 3.382203 2.148023 8 C 3.777229 4.303984 3.813147 2.544056 1.490201 9 C 4.975474 5.259870 4.471486 3.099998 2.580977 10 H 5.774848 6.184474 5.475664 4.128937 3.473904 11 H 5.094452 5.108505 4.124822 2.822558 2.791667 12 H 3.996941 4.815093 4.588422 3.449609 2.163198 13 H 3.859130 3.387678 2.135880 1.084323 2.158108 14 H 3.384767 2.149447 1.083950 2.142768 3.403173 15 H 2.152128 1.083278 2.152658 3.396400 3.898000 16 H 1.083903 2.149540 3.385969 3.859090 3.406463 17 H 5.782087 5.962627 5.046708 3.672681 3.366083 18 B 4.991649 5.328341 4.614858 3.306893 2.731591 19 H 4.914018 4.996952 4.154858 2.986425 2.852537 20 H 5.760792 6.278853 5.700366 4.423796 3.648231 6 7 8 9 10 6 C 0.000000 7 H 1.084744 0.000000 8 C 2.485844 2.668117 0.000000 9 C 3.786720 4.044433 1.451301 0.000000 10 H 4.514212 4.567242 2.181053 1.083939 0.000000 11 H 4.106870 4.587323 2.189167 1.085254 1.820611 12 H 2.608688 2.331668 1.082857 2.140644 2.409001 13 H 3.387793 4.288973 2.780456 2.835100 3.885321 14 H 3.853162 4.937895 4.684440 5.130620 6.152412 15 H 3.394126 4.285870 5.387187 6.322014 7.248572 16 H 2.144594 2.461995 4.630233 5.898915 6.620042 17 H 4.628666 4.907266 2.262835 1.339638 1.819022 18 B 3.813193 4.014871 1.688490 1.807336 2.469585 19 H 3.973888 4.408479 2.399092 2.584372 3.447415 20 H 4.500403 4.437279 2.421543 2.551298 2.778977 11 12 13 14 15 11 H 0.000000 12 H 3.046224 0.000000 13 H 2.295268 3.828500 0.000000 14 H 4.603538 5.546751 2.448062 0.000000 15 H 6.111834 5.876603 4.279464 2.480734 0.000000 16 H 6.093160 4.655865 4.942982 4.285686 2.482940 17 H 1.799712 2.956407 3.161620 5.580405 7.006491 18 B 2.530102 2.305409 3.118809 5.295081 6.377046 19 H 2.913331 3.212058 2.672548 4.683218 5.972088 20 H 3.460082 2.548141 4.304912 6.431757 7.327896 16 17 18 19 20 16 H 0.000000 17 H 6.733330 0.000000 18 B 5.872694 1.329279 0.000000 19 H 5.850082 1.949303 1.186996 0.000000 20 H 6.526046 1.971744 1.188481 2.105417 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0060140 1.0795886 0.9366043 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.8822795992 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.21D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000064 -0.000317 0.000059 Rot= 1.000000 -0.000043 0.000009 0.000096 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.378289515 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15807224D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 1.10D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 4.36D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.66D-04 3.37D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.07D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.41D-09 4.49D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.17D-12 1.85D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.50D-15 6.63D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 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 0.000233053 0.000093365 0.000107182 2 6 -0.000127148 0.000080763 0.000389972 3 6 -0.000215855 -0.000076043 -0.000075425 4 6 0.000117704 -0.000383366 -0.000444822 5 6 0.001178739 -0.001148470 -0.000643355 6 6 -0.000004350 -0.000784596 0.000285593 7 1 -0.000017396 -0.000089578 0.000020162 8 6 0.001907410 0.019019258 -0.001865400 9 6 0.018019268 0.003697952 0.008333739 10 1 -0.001290281 -0.002666825 0.000084604 11 1 -0.001286361 -0.002366674 -0.000275522 12 1 -0.000132108 -0.001903220 0.000264550 13 1 -0.000013176 -0.000091614 0.000029580 14 1 0.000002297 -0.000022582 -0.000001707 15 1 -0.000013557 -0.000014160 0.000029049 16 1 0.000016665 -0.000000916 0.000003699 17 1 -0.003294533 -0.009328315 -0.000902009 18 5 -0.022615688 -0.002149423 -0.008636573 19 1 0.004109993 -0.001050922 0.001631586 20 1 0.003425325 -0.000814634 0.001665096 ------------------------------------------------------------------- Cartesian Forces: Max 0.022615688 RMS 0.005043467 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001096( 1) 3 C 2 -0.000700( 2) 1 0.000445( 20) 4 C 3 -0.000806( 3) 2 -0.002350( 21) 1 -0.015480( 38) 0 5 C 4 -0.000749( 4) 3 -0.002162( 22) 2 -0.007117( 39) 0 6 C 1 0.001260( 5) 2 0.001619( 23) 3 -0.003023( 40) 0 7 H 6 -0.000020( 6) 1 -0.000035( 24) 2 -0.000160( 41) 0 8 C 5 -0.001039( 7) 6 0.004028( 25) 1 -0.004124( 42) 0 9 C 8 0.016933( 8) 5 -0.011727( 26) 6 0.013048( 43) 0 10 H 9 0.000085( 9) 8 -0.000282( 27) 5 -0.005227( 44) 0 11 H 9 0.000403( 10) 8 -0.001211( 28) 5 0.004598( 45) 0 12 H 8 -0.000215( 11) 5 -0.000248( 29) 6 -0.003558( 46) 0 13 H 4 0.000001( 12) 5 0.000067( 30) 6 -0.000162( 47) 0 14 H 3 -0.000002( 13) 4 -0.000005( 31) 5 -0.000040( 48) 0 15 H 2 0.000026( 14) 1 0.000037( 32) 6 0.000025( 49) 0 16 H 1 -0.000016( 15) 2 0.000011( 33) 3 -0.000001( 50) 0 17 H 9 -0.009434( 16) 2 0.007037( 34) 3 0.006788( 51) 0 18 B 8 -0.014298( 17) 2 -0.012099( 35) 3 -0.022059( 52) 0 19 H 18 -0.001065( 18) 1 0.004334( 36) 2 0.004187( 53) 0 20 H 18 -0.000890( 19) 19 0.003055( 37) 1 0.006615( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022058856 RMS 0.006268794 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 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.05696 # 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 -2.346964 -0.069140 -0.256424 2 6 0 -2.348411 -0.069162 1.133861 3 6 0 -1.134548 -0.069735 1.814820 4 6 0 0.065771 -0.072758 1.114847 5 6 0 0.083151 -0.083428 -0.284217 6 6 0 -1.144770 -0.076652 -0.954366 7 1 0 -1.155611 -0.077602 -2.039060 8 6 0 1.337653 -0.070550 -1.088713 9 6 0 2.585858 -0.635170 -0.602325 10 1 0 3.227022 -1.137929 -1.317424 11 1 0 2.604772 -1.070463 0.391783 12 1 0 1.169972 -0.203313 -2.150304 13 1 0 0.996359 -0.047297 1.670858 14 1 0 -1.121455 -0.061089 2.898662 15 1 0 -3.283058 -0.064234 1.681496 16 1 0 -3.283849 -0.064235 -0.801476 17 1 0 3.413798 0.361913 -0.319135 18 5 0 2.458024 1.155909 -0.807056 19 1 0 2.183228 1.802484 0.149730 20 1 0 2.954486 1.587123 -1.797032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390286 0.000000 3 C 2.400001 1.391823 0.000000 4 C 2.775192 2.414260 1.389510 0.000000 5 C 2.430316 2.814897 2.426713 1.399213 0.000000 6 C 1.390126 2.410290 2.769213 2.397304 1.398905 7 H 2.144104 3.389730 3.853946 3.382148 2.148031 8 C 3.777447 4.304289 3.813434 2.544281 1.490354 9 C 4.977225 5.261342 4.472553 3.100939 2.582471 10 H 5.773850 6.183568 5.474969 4.128442 3.473242 11 H 5.093379 5.107574 4.124197 2.822191 2.791019 12 H 3.996702 4.814848 4.588122 3.449277 2.162829 13 H 3.859107 3.387674 2.135882 1.084339 2.158142 14 H 3.384746 2.149421 1.083955 2.142811 3.403277 15 H 2.152168 1.083279 2.152650 3.396443 3.898174 16 H 1.083909 2.149557 3.385932 3.859057 3.406555 17 H 5.777207 5.958194 5.042572 3.668041 3.360470 18 B 4.989174 5.326329 4.613352 3.305482 2.729348 19 H 4.918392 5.000733 4.157567 2.988579 2.855748 20 H 5.763857 6.281252 5.701829 4.424807 3.650193 6 7 8 9 10 6 C 0.000000 7 H 1.084749 0.000000 8 C 2.486063 2.668254 0.000000 9 C 3.788596 4.046441 1.453749 0.000000 10 H 4.513389 4.566456 2.182045 1.084078 0.000000 11 H 4.105952 4.586421 2.190270 1.085398 1.820202 12 H 2.608513 2.331634 1.082921 2.141838 2.408038 13 H 3.387787 4.288985 2.780693 2.835395 3.885250 14 H 3.853130 4.937868 4.684705 5.131340 6.151765 15 H 3.394141 4.285877 5.387492 6.323447 7.247584 16 H 2.144572 2.461948 4.630424 5.900770 6.618947 17 H 4.623462 4.902124 2.256026 1.326595 1.811351 18 B 3.810647 4.012200 1.684863 1.807268 2.472554 19 H 3.978159 4.412865 2.399374 2.582606 3.447909 20 H 4.503568 4.441034 2.421516 2.549862 2.780325 11 12 13 14 15 11 H 0.000000 12 H 3.045128 0.000000 13 H 2.295625 3.828285 0.000000 14 H 4.603047 5.546433 2.448025 0.000000 15 H 6.110843 5.876352 4.279464 2.480732 0.000000 16 H 6.091980 4.655664 4.942966 4.285672 2.482972 17 H 1.792101 2.950833 3.157774 5.576887 7.002286 18 B 2.532880 2.304534 3.118370 5.293969 6.375082 19 H 2.913779 3.215597 2.672859 4.685132 5.975887 20 H 3.460631 2.552439 4.304864 6.432685 7.330354 16 17 18 19 20 16 H 0.000000 17 H 6.728501 0.000000 18 B 5.870084 1.334916 0.000000 19 H 5.854773 1.951764 1.187018 0.000000 20 H 6.529543 1.973901 1.188475 2.105019 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0063149 1.0796655 0.9366361 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.8944272293 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.21D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000068 -0.000318 0.000061 Rot= 1.000000 -0.000043 0.000009 0.000096 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.378938887 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15816616D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 1.10D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 4.31D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.66D-04 3.36D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.06D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.40D-09 4.50D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.18D-12 1.90D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.54D-15 6.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 342 with 63 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 0.000233612 0.000089502 0.000112389 2 6 -0.000126944 0.000084958 0.000392986 3 6 -0.000213732 -0.000080333 -0.000078200 4 6 0.000123861 -0.000402766 -0.000457181 5 6 0.001196544 -0.001161218 -0.000649335 6 6 0.000007090 -0.000813678 0.000288068 7 1 -0.000018648 -0.000089961 0.000020299 8 6 0.001987913 0.019570319 -0.001894518 9 6 0.018339682 0.003215897 0.008537822 10 1 -0.001359098 -0.002749802 0.000077527 11 1 -0.001359851 -0.002451699 -0.000297698 12 1 -0.000129417 -0.001934661 0.000283513 13 1 -0.000012777 -0.000094686 0.000027476 14 1 0.000002981 -0.000023240 -0.000002118 15 1 -0.000013608 -0.000013710 0.000029396 16 1 0.000017230 -0.000001028 0.000003711 17 1 -0.003137498 -0.009248541 -0.000845461 18 5 -0.023226892 -0.001948175 -0.008906700 19 1 0.004197064 -0.001095382 0.001641521 20 1 0.003492487 -0.000851798 0.001716506 ------------------------------------------------------------------- Cartesian Forces: Max 0.023226892 RMS 0.005151172 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001150( 1) 3 C 2 -0.000734( 2) 1 0.000413( 20) 4 C 3 -0.000872( 3) 2 -0.002531( 21) 1 -0.017007( 38) 0 5 C 4 -0.000793( 4) 3 -0.002337( 22) 2 -0.007848( 39) 0 6 C 1 0.001326( 5) 2 0.001693( 23) 3 -0.003667( 40) 0 7 H 6 -0.000020( 6) 1 -0.000038( 24) 2 -0.000160( 41) 0 8 C 5 -0.001078( 7) 6 0.004176( 25) 1 -0.004279( 42) 0 9 C 8 0.017516( 8) 5 -0.012311( 26) 6 0.014000( 43) 0 10 H 9 0.000075( 9) 8 -0.000342( 27) 5 -0.005410( 44) 0 11 H 9 0.000403( 10) 8 -0.001303( 28) 5 0.004783( 45) 0 12 H 8 -0.000234( 11) 5 -0.000246( 29) 6 -0.003617( 46) 0 13 H 4 0.000001( 12) 5 0.000063( 30) 6 -0.000167( 47) 0 14 H 3 -0.000002( 13) 4 -0.000006( 31) 5 -0.000041( 48) 0 15 H 2 0.000027( 14) 1 0.000038( 32) 6 0.000024( 49) 0 16 H 1 -0.000017( 15) 2 0.000011( 33) 3 -0.000002( 50) 0 17 H 9 -0.009268( 16) 2 0.007228( 34) 3 0.006960( 51) 0 18 B 8 -0.014560( 17) 2 -0.012708( 35) 3 -0.023241( 52) 0 19 H 18 -0.001118( 18) 1 0.004407( 36) 2 0.004249( 53) 0 20 H 18 -0.000932( 19) 19 0.003146( 37) 1 0.006748( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023240987 RMS 0.006580150 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 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.09610 # 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 -2.346940 -0.069131 -0.256412 2 6 0 -2.348424 -0.069153 1.133901 3 6 0 -1.134570 -0.069744 1.814812 4 6 0 0.065784 -0.072800 1.114799 5 6 0 0.083275 -0.083548 -0.284285 6 6 0 -1.144768 -0.076737 -0.954336 7 1 0 -1.155635 -0.077713 -2.039035 8 6 0 1.337863 -0.068506 -1.088909 9 6 0 2.587762 -0.634864 -0.601435 10 1 0 3.225316 -1.141353 -1.317335 11 1 0 2.603061 -1.073521 0.391408 12 1 0 1.169816 -0.205703 -2.149947 13 1 0 0.996344 -0.047415 1.670891 14 1 0 -1.121451 -0.061118 2.898659 15 1 0 -3.283075 -0.064251 1.681532 16 1 0 -3.283828 -0.064236 -0.801471 17 1 0 3.410041 0.350624 -0.320140 18 5 0 2.455383 1.155701 -0.808071 19 1 0 2.188425 1.801118 0.151752 20 1 0 2.958809 1.586058 -1.794900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390314 0.000000 3 C 2.399961 1.391791 0.000000 4 C 2.775153 2.414287 1.389560 0.000000 5 C 2.430417 2.815070 2.426838 1.399234 0.000000 6 C 1.390098 2.410307 2.769176 2.397243 1.398966 7 H 2.144067 3.389741 3.853913 3.382094 2.148041 8 C 3.777674 4.304602 3.813728 2.544510 1.490516 9 C 4.978994 5.262828 4.473630 3.101894 2.583987 10 H 5.772803 6.182617 5.474239 4.127920 3.472545 11 H 5.092247 5.106589 4.123533 2.821792 2.790327 12 H 3.996460 4.814594 4.587809 3.448930 2.162450 13 H 3.859082 3.387670 2.135885 1.084354 2.158173 14 H 3.384725 2.149395 1.083961 2.142853 3.403380 15 H 2.152208 1.083280 2.152642 3.396486 3.898348 16 H 1.083915 2.149575 3.385894 3.859024 3.406646 17 H 5.772615 5.954021 5.038672 3.663658 3.355169 18 B 4.986667 5.324293 4.611832 3.304062 2.727084 19 H 4.922800 5.004551 4.160310 2.990758 2.858977 20 H 5.766937 6.283656 5.703284 4.425805 3.652156 6 7 8 9 10 6 C 0.000000 7 H 1.084754 0.000000 8 C 2.486290 2.668400 0.000000 9 C 3.790492 4.048473 1.456242 0.000000 10 H 4.512517 4.565623 2.183039 1.084213 0.000000 11 H 4.104976 4.585464 2.191374 1.085538 1.819782 12 H 2.608336 2.331610 1.082989 2.143044 2.407024 13 H 3.387778 4.288995 2.780931 2.835697 3.885166 14 H 3.853097 4.937840 4.684974 5.132066 6.151089 15 H 3.394158 4.285884 5.387804 6.324893 7.246551 16 H 2.144551 2.461899 4.630622 5.902643 6.617798 17 H 4.618563 4.897292 2.249577 1.313947 1.804028 18 B 3.808069 4.009493 1.681191 1.807303 2.475601 19 H 3.982455 4.417272 2.399622 2.580847 3.448405 20 H 4.506749 4.444816 2.421460 2.548436 2.781701 11 12 13 14 15 11 H 0.000000 12 H 3.043975 0.000000 13 H 2.295977 3.828048 0.000000 14 H 4.602527 5.546100 2.447990 0.000000 15 H 6.109799 5.876093 4.279465 2.480731 0.000000 16 H 6.090737 4.655463 4.942947 4.285656 2.483003 17 H 1.784855 2.945556 3.154136 5.573564 6.998329 18 B 2.535742 2.303636 3.117938 5.292848 6.373092 19 H 2.914259 3.219117 2.673183 4.687078 5.979727 20 H 3.461193 2.556749 4.304789 6.433600 7.332818 16 17 18 19 20 16 H 0.000000 17 H 6.723962 0.000000 18 B 5.867438 1.340745 0.000000 19 H 5.859499 1.954216 1.187051 0.000000 20 H 6.533061 1.976063 1.188477 2.104566 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0065413 1.0797376 0.9366673 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.9049176426 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.21D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000071 -0.000318 0.000062 Rot= 1.000000 -0.000044 0.000009 0.000097 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.379593741 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15815417D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 1.09D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 4.27D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 3.36D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.06D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.38D-09 4.58D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.19D-12 1.94D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.57D-15 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 342 with 63 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 0.000233469 0.000083999 0.000118044 2 6 -0.000126014 0.000089216 0.000394009 3 6 -0.000209960 -0.000085332 -0.000081173 4 6 0.000130007 -0.000421894 -0.000468902 5 6 0.001209472 -0.001164795 -0.000651077 6 6 0.000021740 -0.000842428 0.000289271 7 1 -0.000019857 -0.000089793 0.000020339 8 6 0.002078700 0.020061073 -0.001911059 9 6 0.018555037 0.002652267 0.008703878 10 1 -0.001424437 -0.002822234 0.000069910 11 1 -0.001430599 -0.002526805 -0.000319026 12 1 -0.000124327 -0.001955992 0.000302306 13 1 -0.000012265 -0.000097294 0.000024961 14 1 0.000003783 -0.000023908 -0.000002586 15 1 -0.000013583 -0.000013034 0.000029608 16 1 0.000017837 -0.000001140 0.000003677 17 1 -0.002939688 -0.009095332 -0.000776560 18 5 -0.023758378 -0.001724816 -0.009149674 19 1 0.004265725 -0.001136082 0.001642736 20 1 0.003543338 -0.000885675 0.001761318 ------------------------------------------------------------------- Cartesian Forces: Max 0.023758378 RMS 0.005238482 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001202( 1) 3 C 2 -0.000771( 2) 1 0.000364( 20) 4 C 3 -0.000941( 3) 2 -0.002730( 21) 1 -0.018578( 38) 0 5 C 4 -0.000838( 4) 3 -0.002525( 22) 2 -0.008602( 39) 0 6 C 1 0.001392( 5) 2 0.001762( 23) 3 -0.004348( 40) 0 7 H 6 -0.000020( 6) 1 -0.000040( 24) 2 -0.000160( 41) 0 8 C 5 -0.001116( 7) 6 0.004315( 25) 1 -0.004429( 42) 0 9 C 8 0.018035( 8) 5 -0.012888( 26) 6 0.014964( 43) 0 10 H 9 0.000064( 9) 8 -0.000403( 27) 5 -0.005573( 44) 0 11 H 9 0.000401( 10) 8 -0.001396( 28) 5 0.004951( 45) 0 12 H 8 -0.000253( 11) 5 -0.000241( 29) 6 -0.003657( 46) 0 13 H 4 -0.000000( 12) 5 0.000058( 30) 6 -0.000172( 47) 0 14 H 3 -0.000003( 13) 4 -0.000008( 31) 5 -0.000043( 48) 0 15 H 2 0.000027( 14) 1 0.000038( 32) 6 0.000023( 49) 0 16 H 1 -0.000017( 15) 2 0.000012( 33) 3 -0.000002( 50) 0 17 H 9 -0.009018( 16) 2 0.007394( 34) 3 0.007104( 51) 0 18 B 8 -0.014766( 17) 2 -0.013298( 35) 3 -0.024397( 52) 0 19 H 18 -0.001168( 18) 1 0.004461( 36) 2 0.004292( 53) 0 20 H 18 -0.000971( 19) 19 0.003224( 37) 1 0.006851( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024397236 RMS 0.006887096 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 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.13525 # 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 -2.346916 -0.069123 -0.256400 2 6 0 -2.348437 -0.069144 1.133942 3 6 0 -1.134591 -0.069753 1.814804 4 6 0 0.065798 -0.072845 1.114751 5 6 0 0.083400 -0.083668 -0.284351 6 6 0 -1.144765 -0.076825 -0.954306 7 1 0 -1.155660 -0.077822 -2.039010 8 6 0 1.338082 -0.066421 -1.089105 9 6 0 2.589677 -0.634621 -0.600534 10 1 0 3.223539 -1.144846 -1.317257 11 1 0 2.601271 -1.076654 0.391009 12 1 0 1.169667 -0.208105 -2.149569 13 1 0 0.996330 -0.047535 1.670920 14 1 0 -1.121445 -0.061148 2.898656 15 1 0 -3.283091 -0.064266 1.681568 16 1 0 -3.283805 -0.064237 -0.801467 17 1 0 3.406560 0.339604 -0.321051 18 5 0 2.452696 1.155520 -0.809108 19 1 0 2.193676 1.799709 0.153764 20 1 0 2.963170 1.584958 -1.792725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390343 0.000000 3 C 2.399920 1.391760 0.000000 4 C 2.775114 2.414314 1.389611 0.000000 5 C 2.430520 2.815244 2.426962 1.399255 0.000000 6 C 1.390071 2.410325 2.769137 2.397181 1.399027 7 H 2.144030 3.389752 3.853880 3.382039 2.148053 8 C 3.777911 4.304924 3.814028 2.544745 1.490689 9 C 4.980779 5.264327 4.474718 3.102862 2.585526 10 H 5.771704 6.181620 5.473475 4.127369 3.471810 11 H 5.091052 5.105549 4.122827 2.821357 2.789589 12 H 3.996218 4.814334 4.587482 3.448565 2.162058 13 H 3.859056 3.387665 2.135888 1.084368 2.158201 14 H 3.384703 2.149369 1.083966 2.142896 3.403483 15 H 2.152247 1.083281 2.152635 3.396530 3.898523 16 H 1.083921 2.149592 3.385857 3.858990 3.406737 17 H 5.768338 5.950132 5.035028 3.659554 3.350209 18 B 4.984126 5.322230 4.610297 3.302635 2.724798 19 H 4.927245 5.008408 4.163088 2.992961 2.862223 20 H 5.770033 6.286064 5.704732 4.426792 3.654118 6 7 8 9 10 6 C 0.000000 7 H 1.084759 0.000000 8 C 2.486526 2.668557 0.000000 9 C 3.792406 4.050529 1.458781 0.000000 10 H 4.511595 4.564740 2.184033 1.084345 0.000000 11 H 4.103939 4.584450 2.192477 1.085673 1.819351 12 H 2.608157 2.331597 1.083061 2.144260 2.405954 13 H 3.387766 4.289004 2.781167 2.836005 3.885068 14 H 3.853064 4.937813 4.685247 5.132799 6.150383 15 H 3.394176 4.285890 5.388124 6.326349 7.245471 16 H 2.144530 2.461849 4.630830 5.904532 6.616592 17 H 4.613999 4.892799 2.243516 1.301739 1.797085 18 B 3.805455 4.006748 1.677470 1.807449 2.478729 19 H 3.986777 4.421700 2.399835 2.579097 3.448902 20 H 4.509944 4.448624 2.421372 2.547027 2.783108 11 12 13 14 15 11 H 0.000000 12 H 3.042762 0.000000 13 H 2.296322 3.827788 0.000000 14 H 4.601973 5.545752 2.447957 0.000000 15 H 6.108698 5.875828 4.279467 2.480731 0.000000 16 H 6.089426 4.655265 4.942927 4.285641 2.483035 17 H 1.778007 2.940604 3.150720 5.570453 6.994643 18 B 2.538692 2.302710 3.117512 5.291718 6.371076 19 H 2.914770 3.222616 2.673520 4.689057 5.983608 20 H 3.461769 2.561067 4.304687 6.434501 7.335287 16 17 18 19 20 16 H 0.000000 17 H 6.719738 0.000000 18 B 5.864752 1.346765 0.000000 19 H 5.864262 1.956641 1.187094 0.000000 20 H 6.536600 1.978213 1.188487 2.104057 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0066894 1.0798047 0.9366980 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.9135866055 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.21D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000075 -0.000318 0.000064 Rot= 1.000000 -0.000044 0.000010 0.000097 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.380250834 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15804870D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 1.07D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 4.22D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 3.35D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.05D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.36D-09 4.65D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.19D-12 1.98D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.60D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 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 0.000232711 0.000076766 0.000124115 2 6 -0.000124324 0.000093526 0.000392991 3 6 -0.000204492 -0.000091112 -0.000084354 4 6 0.000136098 -0.000440651 -0.000479906 5 6 0.001217468 -0.001158620 -0.000648444 6 6 0.000039710 -0.000870781 0.000289178 7 1 -0.000020995 -0.000089063 0.000020283 8 6 0.002179808 0.020485793 -0.001914231 9 6 0.018662223 0.002012744 0.008830325 10 1 -0.001485349 -0.002883113 0.000061835 11 1 -0.001497697 -0.002590854 -0.000339058 12 1 -0.000116691 -0.001966591 0.000320729 13 1 -0.000011631 -0.000099381 0.000022051 14 1 0.000004706 -0.000024587 -0.000003108 15 1 -0.000013476 -0.000012120 0.000029680 16 1 0.000018488 -0.000001252 0.000003593 17 1 -0.002704794 -0.008872549 -0.000696572 18 5 -0.024202943 -0.001480178 -0.009362727 19 1 0.004314525 -0.001172329 0.001634861 20 1 0.003576657 -0.000915649 0.001798758 ------------------------------------------------------------------- Cartesian Forces: Max 0.024202943 RMS 0.005304896 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001252( 1) 3 C 2 -0.000810( 2) 1 0.000296( 20) 4 C 3 -0.001015( 3) 2 -0.002947( 21) 1 -0.020182( 38) 0 5 C 4 -0.000883( 4) 3 -0.002727( 22) 2 -0.009373( 39) 0 6 C 1 0.001460( 5) 2 0.001825( 23) 3 -0.005063( 40) 0 7 H 6 -0.000020( 6) 1 -0.000043( 24) 2 -0.000159( 41) 0 8 C 5 -0.001155( 7) 6 0.004444( 25) 1 -0.004572( 42) 0 9 C 8 0.018484( 8) 5 -0.013456( 26) 6 0.015933( 43) 0 10 H 9 0.000052( 9) 8 -0.000464( 27) 5 -0.005715( 44) 0 11 H 9 0.000398( 10) 8 -0.001487( 28) 5 0.005098( 45) 0 12 H 8 -0.000272( 11) 5 -0.000230( 29) 6 -0.003677( 46) 0 13 H 4 -0.000001( 12) 5 0.000052( 30) 6 -0.000176( 47) 0 14 H 3 -0.000003( 13) 4 -0.000010( 31) 5 -0.000044( 48) 0 15 H 2 0.000027( 14) 1 0.000039( 32) 6 0.000022( 49) 0 16 H 1 -0.000018( 15) 2 0.000013( 33) 3 -0.000002( 50) 0 17 H 9 -0.008689( 16) 2 0.007532( 34) 3 0.007219( 51) 0 18 B 8 -0.014914( 17) 2 -0.013863( 35) 3 -0.025520( 52) 0 19 H 18 -0.001213( 18) 1 0.004493( 36) 2 0.004314( 53) 0 20 H 18 -0.001006( 19) 19 0.003285( 37) 1 0.006921( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025519858 RMS 0.007188188 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 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.17440 # 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 -2.346892 -0.069116 -0.256387 2 6 0 -2.348450 -0.069134 1.133982 3 6 0 -1.134612 -0.069762 1.814795 4 6 0 0.065812 -0.072891 1.114701 5 6 0 0.083525 -0.083786 -0.284418 6 6 0 -1.144760 -0.076916 -0.954276 7 1 0 -1.155686 -0.077931 -2.038985 8 6 0 1.338312 -0.064294 -1.089302 9 6 0 2.591599 -0.634447 -0.599620 10 1 0 3.221688 -1.148411 -1.317188 11 1 0 2.599399 -1.079863 0.390586 12 1 0 1.169530 -0.210517 -2.149168 13 1 0 0.996316 -0.047658 1.670945 14 1 0 -1.121439 -0.061179 2.898652 15 1 0 -3.283108 -0.064280 1.681605 16 1 0 -3.283782 -0.064239 -0.801463 17 1 0 3.403383 0.328881 -0.321859 18 5 0 2.449961 1.155367 -0.810168 19 1 0 2.198981 1.798257 0.155763 20 1 0 2.967566 1.583823 -1.790506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390370 0.000000 3 C 2.399878 1.391729 0.000000 4 C 2.775074 2.414342 1.389662 0.000000 5 C 2.430623 2.815418 2.427086 1.399273 0.000000 6 C 1.390047 2.410343 2.769099 2.397117 1.399087 7 H 2.143993 3.389762 3.853846 3.381984 2.148066 8 C 3.778161 4.305256 3.814336 2.544986 1.490875 9 C 4.982580 5.265837 4.475814 3.103842 2.587086 10 H 5.770552 6.180576 5.472673 4.126788 3.471038 11 H 5.089791 5.104450 4.122075 2.820885 2.788802 12 H 3.995977 4.814067 4.587142 3.448183 2.161656 13 H 3.859029 3.387661 2.135892 1.084381 2.158225 14 H 3.384681 2.149343 1.083971 2.142938 3.403584 15 H 2.152286 1.083282 2.152628 3.396575 3.898698 16 H 1.083926 2.149609 3.385819 3.858956 3.406828 17 H 5.764403 5.946551 5.031660 3.655749 3.345616 18 B 4.981549 5.320138 4.608746 3.301198 2.722487 19 H 4.931725 5.012304 4.165900 2.995190 2.865484 20 H 5.773143 6.288475 5.706172 4.427764 3.656078 6 7 8 9 10 6 C 0.000000 7 H 1.084764 0.000000 8 C 2.486773 2.668729 0.000000 9 C 3.794338 4.052608 1.461365 0.000000 10 H 4.510619 4.563807 2.185028 1.084470 0.000000 11 H 4.102838 4.583377 2.193578 1.085801 1.818911 12 H 2.607978 2.331598 1.083136 2.145483 2.404827 13 H 3.387750 4.289011 2.781402 2.836321 3.884956 14 H 3.853031 4.937784 4.685526 5.133536 6.149645 15 H 3.394195 4.285895 5.388455 6.327816 7.244341 16 H 2.144511 2.461796 4.631049 5.906436 6.615327 17 H 4.609797 4.888673 2.237872 1.290018 1.790554 18 B 3.802803 4.003962 1.673695 1.807714 2.481941 19 H 3.991124 4.426149 2.400007 2.577363 3.449401 20 H 4.513154 4.452457 2.421248 2.545640 2.784549 11 12 13 14 15 11 H 0.000000 12 H 3.041486 0.000000 13 H 2.296659 3.827504 0.000000 14 H 4.601385 5.545387 2.447924 0.000000 15 H 6.107538 5.875558 4.279469 2.480731 0.000000 16 H 6.088045 4.655072 4.942906 4.285625 2.483067 17 H 1.771589 2.936001 3.147542 5.567571 6.991251 18 B 2.541731 2.301752 3.117095 5.290579 6.369031 19 H 2.915313 3.226088 2.673870 4.691069 5.987532 20 H 3.462359 2.565390 4.304555 6.435386 7.337759 16 17 18 19 20 16 H 0.000000 17 H 6.715857 0.000000 18 B 5.862024 1.352974 0.000000 19 H 5.869060 1.959023 1.187148 0.000000 20 H 6.540158 1.980338 1.188507 2.103489 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0067553 1.0798667 0.9367284 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.9202694009 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.21D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000080 -0.000318 0.000066 Rot= 1.000000 -0.000044 0.000010 0.000097 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.380907070 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15786226D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 1.06D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 4.16D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 3.34D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.04D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.34D-09 4.71D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.20D-12 2.01D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.64D-15 6.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 342 with 63 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 0.000231459 0.000067731 0.000130537 2 6 -0.000121840 0.000097874 0.000389914 3 6 -0.000197302 -0.000097739 -0.000087749 4 6 0.000142094 -0.000458928 -0.000490094 5 6 0.001220609 -0.001142234 -0.000641411 6 6 0.000061029 -0.000898651 0.000287782 7 1 -0.000022028 -0.000087769 0.000020130 8 6 0.002290682 0.020839198 -0.001903477 9 6 0.018660866 0.001305983 0.008916485 10 1 -0.001540903 -0.002931606 0.000053389 11 1 -0.001560246 -0.002642876 -0.000357330 12 1 -0.000106422 -0.001965972 0.000338562 13 1 -0.000010871 -0.000100896 0.000018774 14 1 0.000005748 -0.000025280 -0.000003679 15 1 -0.000013283 -0.000010955 0.000029609 16 1 0.000019182 -0.000001366 0.000003456 17 1 -0.002438254 -0.008586737 -0.000607300 18 5 -0.024554146 -0.001215211 -0.009543344 19 1 0.004342209 -0.001203437 0.001617650 20 1 0.003591417 -0.000941128 0.001828095 ------------------------------------------------------------------- Cartesian Forces: Max 0.024554146 RMS 0.005350295 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001299( 1) 3 C 2 -0.000851( 2) 1 0.000206( 20) 4 C 3 -0.001093( 3) 2 -0.003183( 21) 1 -0.021808( 38) 0 5 C 4 -0.000928( 4) 3 -0.002942( 22) 2 -0.010156( 39) 0 6 C 1 0.001528( 5) 2 0.001880( 23) 3 -0.005806( 40) 0 7 H 6 -0.000020( 6) 1 -0.000045( 24) 2 -0.000157( 41) 0 8 C 5 -0.001195( 7) 6 0.004561( 25) 1 -0.004708( 42) 0 9 C 8 0.018858( 8) 5 -0.014010( 26) 6 0.016902( 43) 0 10 H 9 0.000038( 9) 8 -0.000525( 27) 5 -0.005832( 44) 0 11 H 9 0.000392( 10) 8 -0.001576( 28) 5 0.005223( 45) 0 12 H 8 -0.000291( 11) 5 -0.000215( 29) 6 -0.003676( 46) 0 13 H 4 -0.000002( 12) 5 0.000046( 30) 6 -0.000178( 47) 0 14 H 3 -0.000004( 13) 4 -0.000012( 31) 5 -0.000045( 48) 0 15 H 2 0.000026( 14) 1 0.000039( 32) 6 0.000019( 49) 0 16 H 1 -0.000018( 15) 2 0.000014( 33) 3 -0.000002( 50) 0 17 H 9 -0.008291( 16) 2 0.007641( 34) 3 0.007303( 51) 0 18 B 8 -0.014999( 17) 2 -0.014399( 35) 3 -0.026601( 52) 0 19 H 18 -0.001254( 18) 1 0.004502( 36) 2 0.004315( 53) 0 20 H 18 -0.001038( 19) 19 0.003329( 37) 1 0.006955( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026601417 RMS 0.007481987 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 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.21354 # 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 -2.346868 -0.069109 -0.256373 2 6 0 -2.348462 -0.069123 1.134022 3 6 0 -1.134632 -0.069773 1.814785 4 6 0 0.065827 -0.072939 1.114649 5 6 0 0.083652 -0.083903 -0.284484 6 6 0 -1.144753 -0.077011 -0.954247 7 1 0 -1.155714 -0.078038 -2.038961 8 6 0 1.338556 -0.062123 -1.089497 9 6 0 2.593527 -0.634349 -0.598694 10 1 0 3.219762 -1.152049 -1.317130 11 1 0 2.597442 -1.083147 0.390140 12 1 0 1.169405 -0.212934 -2.148743 13 1 0 0.996303 -0.047783 1.670966 14 1 0 -1.121431 -0.061210 2.898647 15 1 0 -3.283124 -0.064293 1.681641 16 1 0 -3.283758 -0.064241 -0.801459 17 1 0 3.400530 0.318483 -0.322558 18 5 0 2.447176 1.155245 -0.811254 19 1 0 2.204338 1.796762 0.157746 20 1 0 2.971993 1.582652 -1.788244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390396 0.000000 3 C 2.399836 1.391698 0.000000 4 C 2.775034 2.414370 1.389713 0.000000 5 C 2.430727 2.815592 2.427209 1.399290 0.000000 6 C 1.390026 2.410362 2.769060 2.397051 1.399145 7 H 2.143956 3.389771 3.853813 3.381929 2.148081 8 C 3.778425 4.305600 3.814652 2.545234 1.491075 9 C 4.984393 5.267356 4.476918 3.104833 2.588666 10 H 5.769345 6.179482 5.471833 4.126177 3.470228 11 H 5.088462 5.103290 4.121276 2.820373 2.787964 12 H 3.995739 4.813795 4.586789 3.447784 2.161243 13 H 3.859000 3.387657 2.135896 1.084392 2.158245 14 H 3.384658 2.149318 1.083976 2.142981 3.403683 15 H 2.152323 1.083283 2.152621 3.396620 3.898873 16 H 1.083931 2.149625 3.385780 3.858921 3.406919 17 H 5.760833 5.943297 5.028586 3.652262 3.341414 18 B 4.978935 5.318019 4.607179 3.299752 2.720151 19 H 4.936238 5.016237 4.168747 2.997444 2.868759 20 H 5.776264 6.290886 5.707600 4.428721 3.658035 6 7 8 9 10 6 C 0.000000 7 H 1.084770 0.000000 8 C 2.487033 2.668917 0.000000 9 C 3.796284 4.054708 1.463995 0.000000 10 H 4.509588 4.562821 2.186023 1.084590 0.000000 11 H 4.101671 4.582243 2.194677 1.085922 1.818461 12 H 2.607801 2.331615 1.083216 2.146709 2.403639 13 H 3.387730 4.289015 2.781636 2.836642 3.884828 14 H 3.852997 4.937755 4.685811 5.134276 6.148875 15 H 3.394215 4.285900 5.388797 6.329290 7.243160 16 H 2.144494 2.461742 4.631280 5.908351 6.614002 17 H 4.605979 4.884939 2.232665 1.278826 1.784465 18 B 3.800112 4.001133 1.669863 1.808105 2.485238 19 H 3.995492 4.430614 2.400134 2.575649 3.449903 20 H 4.516374 4.456312 2.421084 2.544279 2.786024 11 12 13 14 15 11 H 0.000000 12 H 3.040145 0.000000 13 H 2.296985 3.827194 0.000000 14 H 4.600759 5.545006 2.447893 0.000000 15 H 6.106316 5.875283 4.279472 2.480731 0.000000 16 H 6.086591 4.654885 4.942882 4.285609 2.483100 17 H 1.765632 2.931770 3.144614 5.564932 6.988173 18 B 2.544862 2.300758 3.116685 5.289431 6.366956 19 H 2.915889 3.229528 2.674234 4.693116 5.991495 20 H 3.462965 2.569711 4.304393 6.436253 7.340233 16 17 18 19 20 16 H 0.000000 17 H 6.712342 0.000000 18 B 5.859254 1.359367 0.000000 19 H 5.873892 1.961345 1.187213 0.000000 20 H 6.543732 1.982423 1.188537 2.102858 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0067350 1.0799234 0.9367587 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.9248082374 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.21D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000084 -0.000317 0.000069 Rot= 1.000000 -0.000044 0.000011 0.000097 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.381559575 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15760693D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 1.05D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 4.11D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 3.33D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.32D-09 4.76D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.20D-12 2.03D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.66D-15 6.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 344 with 63 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 0.000229867 0.000056846 0.000137212 2 6 -0.000118531 0.000102239 0.000384797 3 6 -0.000188388 -0.000105270 -0.000091354 4 6 0.000147954 -0.000476605 -0.000499349 5 6 0.001219108 -0.001115339 -0.000630085 6 6 0.000085636 -0.000925928 0.000285092 7 1 -0.000022919 -0.000085923 0.000019882 8 6 0.002410109 0.021116640 -0.001878517 9 6 0.018553507 0.000543482 0.008962651 10 1 -0.001590230 -0.002967110 0.000044666 11 1 -0.001617393 -0.002682125 -0.000373384 12 1 -0.000093505 -0.001953825 0.000355566 13 1 -0.000009977 -0.000101795 0.000015170 14 1 0.000006908 -0.000025989 -0.000004292 15 1 -0.000013001 -0.000009532 0.000029395 16 1 0.000019918 -0.000001485 0.000003265 17 1 -0.002147095 -0.008246968 -0.000511025 18 5 -0.024806612 -0.000930988 -0.009689374 19 1 0.004347794 -0.001228760 0.001591018 20 1 0.003586850 -0.000961566 0.001848665 ------------------------------------------------------------------- Cartesian Forces: Max 0.024806612 RMS 0.005374931 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001342( 1) 3 C 2 -0.000895( 2) 1 0.000096( 20) 4 C 3 -0.001175( 3) 2 -0.003438( 21) 1 -0.023444( 38) 0 5 C 4 -0.000972( 4) 3 -0.003169( 22) 2 -0.010945( 39) 0 6 C 1 0.001595( 5) 2 0.001928( 23) 3 -0.006574( 40) 0 7 H 6 -0.000020( 6) 1 -0.000047( 24) 2 -0.000153( 41) 0 8 C 5 -0.001236( 7) 6 0.004667( 25) 1 -0.004834( 42) 0 9 C 8 0.019152( 8) 5 -0.014548( 26) 6 0.017863( 43) 0 10 H 9 0.000024( 9) 8 -0.000584( 27) 5 -0.005925( 44) 0 11 H 9 0.000385( 10) 8 -0.001662( 28) 5 0.005323( 45) 0 12 H 8 -0.000310( 11) 5 -0.000194( 29) 6 -0.003654( 46) 0 13 H 4 -0.000003( 12) 5 0.000039( 30) 6 -0.000180( 47) 0 14 H 3 -0.000004( 13) 4 -0.000014( 31) 5 -0.000046( 48) 0 15 H 2 0.000026( 14) 1 0.000039( 32) 6 0.000017( 49) 0 16 H 1 -0.000019( 15) 2 0.000015( 33) 3 -0.000002( 50) 0 17 H 9 -0.007834( 16) 2 0.007720( 34) 3 0.007358( 51) 0 18 B 8 -0.015020( 17) 2 -0.014903( 35) 3 -0.027635( 52) 0 19 H 18 -0.001290( 18) 1 0.004488( 36) 2 0.004295( 53) 0 20 H 18 -0.001065( 19) 19 0.003355( 37) 1 0.006953( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.027634971 RMS 0.007767059 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= -0.0004958185 Current lowest Hessian eigenvalue = 0.0000402772 Pt 32 Step number 1 out of a maximum of 20 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.25269 # 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 -2.346844 -0.069104 -0.256358 2 6 0 -2.348474 -0.069112 1.134062 3 6 0 -1.134651 -0.069784 1.814776 4 6 0 0.065843 -0.072990 1.114597 5 6 0 0.083779 -0.084018 -0.284549 6 6 0 -1.144742 -0.077109 -0.954217 7 1 0 -1.155743 -0.078143 -2.038936 8 6 0 1.338815 -0.059904 -1.089691 9 6 0 2.595457 -0.634331 -0.597756 10 1 0 3.217760 -1.155759 -1.317082 11 1 0 2.595398 -1.086504 0.389671 12 1 0 1.169298 -0.215353 -2.148293 13 1 0 0.996291 -0.047910 1.670983 14 1 0 -1.121422 -0.061243 2.898641 15 1 0 -3.283140 -0.064304 1.681677 16 1 0 -3.283733 -0.064243 -0.801455 17 1 0 3.398024 0.308435 -0.323141 18 5 0 2.444341 1.155155 -0.812364 19 1 0 2.209740 1.795224 0.159710 20 1 0 2.976447 1.581448 -1.785939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390421 0.000000 3 C 2.399793 1.391668 0.000000 4 C 2.774994 2.414399 1.389765 0.000000 5 C 2.430832 2.815766 2.427331 1.399304 0.000000 6 C 1.390007 2.410383 2.769021 2.396983 1.399203 7 H 2.143919 3.389780 3.853779 3.381874 2.148098 8 C 3.778705 4.305957 3.814978 2.545489 1.491291 9 C 4.986218 5.268883 4.478027 3.105833 2.590264 10 H 5.768082 6.178339 5.470955 4.125534 3.469379 11 H 5.087063 5.102066 4.120426 2.819819 2.787074 12 H 3.995505 4.813519 4.586424 3.447366 2.160820 13 H 3.858970 3.387653 2.135900 1.084402 2.158260 14 H 3.384633 2.149293 1.083980 2.143024 3.403781 15 H 2.152360 1.083284 2.152615 3.396667 3.899048 16 H 1.083935 2.149641 3.385742 3.858885 3.407010 17 H 5.757647 5.940389 5.025821 3.649110 3.337623 18 B 4.976284 5.315871 4.605596 3.298298 2.717791 19 H 4.940778 5.020202 4.171624 2.999721 2.872042 20 H 5.779392 6.293294 5.709014 4.429660 3.659983 6 7 8 9 10 6 C 0.000000 7 H 1.084775 0.000000 8 C 2.487309 2.669123 0.000000 9 C 3.798243 4.056827 1.466668 0.000000 10 H 4.508501 4.561782 2.187016 1.084702 0.000000 11 H 4.100435 4.581046 2.195773 1.086035 1.818003 12 H 2.607625 2.331652 1.083300 2.147938 2.402389 13 H 3.387706 4.289017 2.781867 2.836970 3.884686 14 H 3.852962 4.937725 4.686103 5.135018 6.148072 15 H 3.394237 4.285904 5.389153 6.330770 7.241929 16 H 2.144477 2.461685 4.631527 5.910276 6.612616 17 H 4.602567 4.881617 2.227917 1.268201 1.778841 18 B 3.797383 3.998263 1.665973 1.808632 2.488622 19 H 3.999877 4.435090 2.400212 2.573960 3.450409 20 H 4.519599 4.460185 2.420876 2.542953 2.787537 11 12 13 14 15 11 H 0.000000 12 H 3.038738 0.000000 13 H 2.297299 3.826857 0.000000 14 H 4.600092 5.544609 2.447863 0.000000 15 H 6.105030 5.875006 4.279476 2.480733 0.000000 16 H 6.085062 4.654706 4.942856 4.285593 2.483132 17 H 1.760159 2.927927 3.141946 5.562547 6.985426 18 B 2.548085 2.299725 3.116283 5.288274 6.364853 19 H 2.916500 3.232927 2.674611 4.695195 5.995495 20 H 3.463588 2.574021 4.304199 6.437100 7.342703 16 17 18 19 20 16 H 0.000000 17 H 6.709213 0.000000 18 B 5.856439 1.365937 0.000000 19 H 5.878750 1.963595 1.187289 0.000000 20 H 6.547317 1.984457 1.188576 2.102163 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0066247 1.0799746 0.9367890 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.9270607477 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.21D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000089 -0.000315 0.000071 Rot= 1.000000 -0.000045 0.000011 0.000097 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.382205764 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15729459D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 1.04D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.10D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 3.33D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.03D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.30D-09 4.81D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.19D-12 2.05D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.68D-15 6.40D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 344 with 63 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 0.000228120 0.000044091 0.000144004 2 6 -0.000114373 0.000106597 0.000377696 3 6 -0.000177775 -0.000113748 -0.000095158 4 6 0.000153644 -0.000493550 -0.000507536 5 6 0.001213324 -0.001077818 -0.000614714 6 6 0.000113369 -0.000952471 0.000281142 7 1 -0.000023626 -0.000083551 0.000019544 8 6 0.002536181 0.021314307 -0.001839393 9 6 0.018345589 -0.000260796 0.008970102 10 1 -0.001632570 -0.002989305 0.000035768 11 1 -0.001668371 -0.002708134 -0.000386796 12 1 -0.000078009 -0.001930041 0.000371490 13 1 -0.000008948 -0.000102045 0.000011291 14 1 0.000008179 -0.000026715 -0.000004938 15 1 -0.000012626 -0.000007846 0.000029038 16 1 0.000020695 -0.000001617 0.000003017 17 1 -0.001839613 -0.007864446 -0.000410404 18 5 -0.024956351 -0.000628699 -0.009799134 19 1 0.004330641 -0.001247715 0.001555074 20 1 0.003562519 -0.000976497 0.001859907 ------------------------------------------------------------------- Cartesian Forces: Max 0.024956351 RMS 0.005379391 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001383( 1) 3 C 2 -0.000941( 2) 1 -0.000036( 20) 4 C 3 -0.001260( 3) 2 -0.003711( 21) 1 -0.025076( 38) 0 5 C 4 -0.001015( 4) 3 -0.003408( 22) 2 -0.011734( 39) 0 6 C 1 0.001662( 5) 2 0.001967( 23) 3 -0.007361( 40) 0 7 H 6 -0.000019( 6) 1 -0.000048( 24) 2 -0.000149( 41) 0 8 C 5 -0.001277( 7) 6 0.004759( 25) 1 -0.004952( 42) 0 9 C 8 0.019364( 8) 5 -0.015067( 26) 6 0.018809( 43) 0 10 H 9 0.000010( 9) 8 -0.000641( 27) 5 -0.005991( 44) 0 11 H 9 0.000376( 10) 8 -0.001743( 28) 5 0.005398( 45) 0 12 H 8 -0.000328( 11) 5 -0.000169( 29) 6 -0.003609( 46) 0 13 H 4 -0.000004( 12) 5 0.000031( 30) 6 -0.000180( 47) 0 14 H 3 -0.000005( 13) 4 -0.000017( 31) 5 -0.000048( 48) 0 15 H 2 0.000026( 14) 1 0.000038( 32) 6 0.000014( 49) 0 16 H 1 -0.000019( 15) 2 0.000016( 33) 3 -0.000003( 50) 0 17 H 9 -0.007333( 16) 2 0.007771( 34) 3 0.007382( 51) 0 18 B 8 -0.014973( 17) 2 -0.015372( 35) 3 -0.028614( 52) 0 19 H 18 -0.001319( 18) 1 0.004450( 36) 2 0.004252( 53) 0 20 H 18 -0.001087( 19) 19 0.003361( 37) 1 0.006913( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.028614263 RMS 0.008041984 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 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.29184 # 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 -2.346820 -0.069100 -0.256343 2 6 0 -2.348486 -0.069101 1.134102 3 6 0 -1.134669 -0.069797 1.814765 4 6 0 0.065860 -0.073043 1.114543 5 6 0 0.083907 -0.084130 -0.284613 6 6 0 -1.144729 -0.077211 -0.954188 7 1 0 -1.155773 -0.078247 -2.038912 8 6 0 1.339091 -0.057640 -1.089883 9 6 0 2.597386 -0.634400 -0.596807 10 1 0 3.215682 -1.159538 -1.317045 11 1 0 2.593267 -1.089931 0.389180 12 1 0 1.169210 -0.217767 -2.147819 13 1 0 0.996281 -0.048038 1.670995 14 1 0 -1.121411 -0.061277 2.898635 15 1 0 -3.283156 -0.064312 1.681714 16 1 0 -3.283707 -0.064245 -0.801451 17 1 0 3.395877 0.298754 -0.323603 18 5 0 2.441456 1.155099 -0.813500 19 1 0 2.215179 1.793647 0.161650 20 1 0 2.980917 1.580213 -1.783595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390445 0.000000 3 C 2.399750 1.391638 0.000000 4 C 2.774953 2.414428 1.389817 0.000000 5 C 2.430938 2.815940 2.427452 1.399316 0.000000 6 C 1.389992 2.410405 2.768981 2.396912 1.399258 7 H 2.143882 3.389788 3.853744 3.381817 2.148117 8 C 3.779002 4.306328 3.815313 2.545751 1.491525 9 C 4.988051 5.270414 4.479140 3.106842 2.591879 10 H 5.766765 6.177147 5.470039 4.124860 3.468492 11 H 5.085593 5.100777 4.119523 2.819219 2.786130 12 H 3.995278 4.813241 4.586047 3.446930 2.160388 13 H 3.858937 3.387649 2.135905 1.084411 2.158270 14 H 3.384608 2.149268 1.083984 2.143066 3.403877 15 H 2.152396 1.083286 2.152609 3.396713 3.899224 16 H 1.083939 2.149657 3.385703 3.858847 3.407101 17 H 5.754859 5.937838 5.023375 3.646301 3.334256 18 B 4.973598 5.313696 4.604000 3.296838 2.715409 19 H 4.945338 5.024194 4.174529 3.002017 2.875328 20 H 5.782518 6.295692 5.710410 4.430578 3.661919 6 7 8 9 10 6 C 0.000000 7 H 1.084781 0.000000 8 C 2.487600 2.669349 0.000000 9 C 3.800211 4.058962 1.469382 0.000000 10 H 4.507359 4.560691 2.188008 1.084805 0.000000 11 H 4.099128 4.579786 2.196864 1.086138 1.817539 12 H 2.607455 2.331710 1.083387 2.149164 2.401077 13 H 3.387677 4.289015 2.782095 2.837302 3.884528 14 H 3.852926 4.937695 4.686401 5.135760 6.147236 15 H 3.394261 4.285907 5.389522 6.332253 7.240647 16 H 2.144463 2.461627 4.631791 5.912208 6.611169 17 H 4.599574 4.878722 2.223639 1.258175 1.773700 18 B 3.794615 3.995352 1.662027 1.809303 2.492093 19 H 4.004270 4.439569 2.400234 2.572304 3.450919 20 H 4.522823 4.464066 2.420619 2.541668 2.789090 11 12 13 14 15 11 H 0.000000 12 H 3.037264 0.000000 13 H 2.297597 3.826493 0.000000 14 H 4.599383 5.544197 2.447834 0.000000 15 H 6.103677 5.874727 4.279481 2.480735 0.000000 16 H 6.083457 4.654539 4.942827 4.285576 2.483165 17 H 1.755189 2.924483 3.139545 5.560425 6.983021 18 B 2.551400 2.298647 3.115892 5.287110 6.362722 19 H 2.917146 3.236276 2.675002 4.697303 5.999524 20 H 3.464231 2.578309 4.303972 6.437924 7.345164 16 17 18 19 20 16 H 0.000000 17 H 6.706485 0.000000 18 B 5.853583 1.372677 0.000000 19 H 5.883627 1.965762 1.187375 0.000000 20 H 6.550906 1.986430 1.188624 2.101401 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0064209 1.0800204 0.9368195 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.9269088482 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.21D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000094 -0.000313 0.000073 Rot= 1.000000 -0.000045 0.000012 0.000097 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.382843379 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15693657D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 1.02D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.14D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 3.32D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.04D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-09 4.84D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.19D-12 2.06D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.70D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 344 with 63 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 0.000226433 0.000029477 0.000150745 2 6 -0.000109346 0.000110918 0.000368707 3 6 -0.000165518 -0.000123203 -0.000099141 4 6 0.000159138 -0.000509623 -0.000514507 5 6 0.001203751 -0.001029764 -0.000595686 6 6 0.000143962 -0.000978113 0.000275984 7 1 -0.000024107 -0.000080696 0.000019119 8 6 0.002666327 0.021429425 -0.001786489 9 6 0.018045227 -0.001091044 0.008941046 10 1 -0.001667324 -0.002998186 0.000026804 11 1 -0.001712542 -0.002720764 -0.000397212 12 1 -0.000060095 -0.001894744 0.000386073 13 1 -0.000007783 -0.000101628 0.000007202 14 1 0.000009553 -0.000027462 -0.000005609 15 1 -0.000012157 -0.000005899 0.000028543 16 1 0.000021510 -0.000001769 0.000002713 17 1 -0.001524885 -0.007451904 -0.000308307 18 5 -0.025001047 -0.000309651 -0.009871520 19 1 0.004290526 -0.001259810 0.001510147 20 1 0.003518377 -0.000985560 0.001861389 ------------------------------------------------------------------- Cartesian Forces: Max 0.025001047 RMS 0.005364548 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001419( 1) 3 C 2 -0.000990( 2) 1 -0.000190( 20) 4 C 3 -0.001349( 3) 2 -0.004002( 21) 1 -0.026691( 38) 0 5 C 4 -0.001057( 4) 3 -0.003658( 22) 2 -0.012516( 39) 0 6 C 1 0.001727( 5) 2 0.001997( 23) 3 -0.008159( 40) 0 7 H 6 -0.000019( 6) 1 -0.000049( 24) 2 -0.000144( 41) 0 8 C 5 -0.001321( 7) 6 0.004838( 25) 1 -0.005059( 42) 0 9 C 8 0.019493( 8) 5 -0.015563( 26) 6 0.019733( 43) 0 10 H 9 -0.000003( 9) 8 -0.000694( 27) 5 -0.006030( 44) 0 11 H 9 0.000367( 10) 8 -0.001819( 28) 5 0.005446( 45) 0 12 H 8 -0.000346( 11) 5 -0.000139( 29) 6 -0.003543( 46) 0 13 H 4 -0.000006( 12) 5 0.000022( 30) 6 -0.000180( 47) 0 14 H 3 -0.000006( 13) 4 -0.000020( 31) 5 -0.000049( 48) 0 15 H 2 0.000025( 14) 1 0.000038( 32) 6 0.000011( 49) 0 16 H 1 -0.000020( 15) 2 0.000017( 33) 3 -0.000003( 50) 0 17 H 9 -0.006805( 16) 2 0.007792( 34) 3 0.007379( 51) 0 18 B 8 -0.014858( 17) 2 -0.015802( 35) 3 -0.029534( 52) 0 19 H 18 -0.001342( 18) 1 0.004389( 36) 2 0.004187( 53) 0 20 H 18 -0.001103( 19) 19 0.003348( 37) 1 0.006835( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.029533921 RMS 0.008305372 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 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.33098 # 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 -2.346796 -0.069098 -0.256326 2 6 0 -2.348498 -0.069089 1.134141 3 6 0 -1.134686 -0.069811 1.814755 4 6 0 0.065877 -0.073099 1.114487 5 6 0 0.084036 -0.084238 -0.284676 6 6 0 -1.144712 -0.077318 -0.954158 7 1 0 -1.155804 -0.078348 -2.038887 8 6 0 1.339385 -0.055329 -1.090072 9 6 0 2.599311 -0.634560 -0.595847 10 1 0 3.213530 -1.163384 -1.317019 11 1 0 2.591048 -1.093423 0.388670 12 1 0 1.169144 -0.220170 -2.147318 13 1 0 0.996272 -0.048168 1.671001 14 1 0 -1.121398 -0.061313 2.898627 15 1 0 -3.283171 -0.064319 1.681750 16 1 0 -3.283678 -0.064247 -0.801448 17 1 0 3.394097 0.289454 -0.323943 18 5 0 2.438523 1.155081 -0.814661 19 1 0 2.220643 1.792031 0.163559 20 1 0 2.985394 1.578949 -1.781217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390468 0.000000 3 C 2.399705 1.391608 0.000000 4 C 2.774911 2.414458 1.389870 0.000000 5 C 2.431044 2.816113 2.427571 1.399325 0.000000 6 C 1.389980 2.410428 2.768941 2.396839 1.399312 7 H 2.143845 3.389795 3.853709 3.381760 2.148138 8 C 3.779319 4.306715 3.815659 2.546020 1.491777 9 C 4.989889 5.271947 4.480254 3.107855 2.593509 10 H 5.765393 6.175906 5.469085 4.124156 3.467567 11 H 5.084050 5.099421 4.118567 2.818574 2.785132 12 H 3.995060 4.812962 4.585658 3.446477 2.159947 13 H 3.858902 3.387645 2.135911 1.084419 2.158275 14 H 3.384581 2.149243 1.083987 2.143109 3.403970 15 H 2.152431 1.083288 2.152605 3.396761 3.899399 16 H 1.083942 2.149672 3.385663 3.858809 3.407191 17 H 5.752476 5.935652 5.021252 3.643841 3.331320 18 B 4.970878 5.311496 4.602392 3.295374 2.713007 19 H 4.949909 5.028205 4.177456 3.004329 2.878609 20 H 5.785637 6.298075 5.711784 4.431472 3.663837 6 7 8 9 10 6 C 0.000000 7 H 1.084786 0.000000 8 C 2.487909 2.669598 0.000000 9 C 3.802185 4.061111 1.472134 0.000000 10 H 4.506160 4.559548 2.188998 1.084900 0.000000 11 H 4.097750 4.578462 2.197948 1.086231 1.817073 12 H 2.607291 2.331792 1.083478 2.150386 2.399701 13 H 3.387643 4.289011 2.782319 2.837638 3.884354 14 H 3.852889 4.937664 4.686705 5.136500 6.146367 15 H 3.394288 4.285910 5.389907 6.333736 7.239315 16 H 2.144451 2.461566 4.632073 5.914143 6.609662 17 H 4.597008 4.876261 2.219836 1.248767 1.769051 18 B 3.791812 3.992401 1.658025 1.810124 2.495652 19 H 4.008662 4.444039 2.400197 2.570688 3.451437 20 H 4.526038 4.467947 2.420308 2.540431 2.790684 11 12 13 14 15 11 H 0.000000 12 H 3.035724 0.000000 13 H 2.297878 3.826099 0.000000 14 H 4.598629 5.543770 2.447807 0.000000 15 H 6.102258 5.874450 4.279487 2.480738 0.000000 16 H 6.081776 4.654386 4.942797 4.285560 2.483198 17 H 1.750729 2.921443 3.137413 5.558569 6.980965 18 B 2.554807 2.297523 3.115512 5.285940 6.360565 19 H 2.917828 3.239561 2.675407 4.699438 6.003574 20 H 3.464894 2.582561 4.303711 6.438722 7.347610 16 17 18 19 20 16 H 0.000000 17 H 6.704163 0.000000 18 B 5.850686 1.379578 0.000000 19 H 5.888511 1.967840 1.187473 0.000000 20 H 6.554488 1.988337 1.188681 2.100572 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0061202 1.0800605 0.9368505 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.9242667199 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000099 -0.000311 0.000075 Rot= 1.000000 -0.000045 0.000012 0.000097 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.383470504 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15654363D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 1.01D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.17D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 3.31D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.05D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-09 4.87D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.18D-12 2.07D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.71D-15 6.29D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 344 with 63 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 0.000225039 0.000013047 0.000157238 2 6 -0.000103435 0.000115166 0.000357964 3 6 -0.000151703 -0.000133647 -0.000103272 4 6 0.000164426 -0.000524674 -0.000520109 5 6 0.001191001 -0.000971487 -0.000573522 6 6 0.000177055 -0.001002656 0.000269692 7 1 -0.000024322 -0.000077415 0.000018615 8 6 0.002797396 0.021460415 -0.001720542 9 6 0.017662730 -0.001930482 0.008878479 10 1 -0.001694098 -0.002994088 0.000017896 11 1 -0.001749440 -0.002720223 -0.000404370 12 1 -0.000040019 -0.001848303 0.000399057 13 1 -0.000006487 -0.000100541 0.000002975 14 1 0.000011018 -0.000028231 -0.000006294 15 1 -0.000011592 -0.000003697 0.000027916 16 1 0.000022361 -0.000001953 0.000002353 17 1 -0.001212137 -0.007022778 -0.000207618 18 5 -0.024940289 0.000024747 -0.009906091 19 1 0.004227685 -0.001264672 0.001456794 20 1 0.003454811 -0.000988527 0.001852839 ------------------------------------------------------------------- Cartesian Forces: Max 0.024940289 RMS 0.005331496 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001452( 1) 3 C 2 -0.001040( 2) 1 -0.000364( 20) 4 C 3 -0.001439( 3) 2 -0.004310( 21) 1 -0.028273( 38) 0 5 C 4 -0.001096( 4) 3 -0.003917( 22) 2 -0.013284( 39) 0 6 C 1 0.001791( 5) 2 0.002019( 23) 3 -0.008961( 40) 0 7 H 6 -0.000018( 6) 1 -0.000050( 24) 2 -0.000138( 41) 0 8 C 5 -0.001366( 7) 6 0.004902( 25) 1 -0.005156( 42) 0 9 C 8 0.019538( 8) 5 -0.016034( 26) 6 0.020627( 43) 0 10 H 9 -0.000017( 9) 8 -0.000744( 27) 5 -0.006042( 44) 0 11 H 9 0.000357( 10) 8 -0.001889( 28) 5 0.005468( 45) 0 12 H 8 -0.000362( 11) 5 -0.000104( 29) 6 -0.003456( 46) 0 13 H 4 -0.000007( 12) 5 0.000013( 30) 6 -0.000178( 47) 0 14 H 3 -0.000006( 13) 4 -0.000023( 31) 5 -0.000050( 48) 0 15 H 2 0.000024( 14) 1 0.000037( 32) 6 0.000007( 49) 0 16 H 1 -0.000021( 15) 2 0.000019( 33) 3 -0.000003( 50) 0 17 H 9 -0.006264( 16) 2 0.007786( 34) 3 0.007349( 51) 0 18 B 8 -0.014674( 17) 2 -0.016192( 35) 3 -0.030390( 52) 0 19 H 18 -0.001358( 18) 1 0.004305( 36) 2 0.004100( 53) 0 20 H 18 -0.001113( 19) 19 0.003314( 37) 1 0.006720( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.030389635 RMS 0.008555896 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 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.37013 # 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 -2.346771 -0.069097 -0.256308 2 6 0 -2.348509 -0.069076 1.134180 3 6 0 -1.134702 -0.069826 1.814743 4 6 0 0.065895 -0.073157 1.114430 5 6 0 0.084166 -0.084341 -0.284738 6 6 0 -1.144690 -0.077429 -0.954129 7 1 0 -1.155836 -0.078447 -2.038863 8 6 0 1.339700 -0.052974 -1.090256 9 6 0 2.601227 -0.634816 -0.594876 10 1 0 3.211306 -1.167292 -1.317003 11 1 0 2.588742 -1.096975 0.388143 12 1 0 1.169105 -0.222552 -2.146792 13 1 0 0.996264 -0.048298 1.671002 14 1 0 -1.121382 -0.061350 2.898618 15 1 0 -3.283185 -0.064322 1.681786 16 1 0 -3.283649 -0.064250 -0.801445 17 1 0 3.392687 0.280536 -0.324160 18 5 0 2.435547 1.155103 -0.815847 19 1 0 2.226118 1.790383 0.165431 20 1 0 2.989864 1.577661 -1.778809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390489 0.000000 3 C 2.399659 1.391580 0.000000 4 C 2.774869 2.414488 1.389922 0.000000 5 C 2.431151 2.816286 2.427688 1.399331 0.000000 6 C 1.389972 2.410453 2.768900 2.396763 1.399364 7 H 2.143809 3.389802 3.853674 3.381703 2.148161 8 C 3.779656 4.307117 3.816015 2.546296 1.492048 9 C 4.991728 5.273479 4.481366 3.108873 2.595150 10 H 5.763967 6.174619 5.468094 4.123421 3.466606 11 H 5.082434 5.097999 4.117554 2.817880 2.784079 12 H 3.994854 4.812685 4.585261 3.446006 2.159500 13 H 3.858866 3.387642 2.135917 1.084425 2.158273 14 H 3.384553 2.149219 1.083990 2.143151 3.404061 15 H 2.152465 1.083289 2.152601 3.396809 3.899573 16 H 1.083945 2.149687 3.385623 3.858769 3.407281 17 H 5.750498 5.933828 5.019453 3.641727 3.328813 18 B 4.968130 5.309275 4.600775 3.293909 2.710588 19 H 4.954477 5.032223 4.180397 3.006650 2.881874 20 H 5.788738 6.300434 5.713132 4.432338 3.665730 6 7 8 9 10 6 C 0.000000 7 H 1.084792 0.000000 8 C 2.488237 2.669870 0.000000 9 C 3.804161 4.063270 1.474921 0.000000 10 H 4.504906 4.558354 2.189984 1.084986 0.000000 11 H 4.096301 4.577076 2.199024 1.086312 1.816606 12 H 2.607136 2.331902 1.083572 2.151599 2.398263 13 H 3.387602 4.289003 2.782538 2.837977 3.884165 14 H 3.852851 4.937632 4.687015 5.137235 6.145467 15 H 3.394316 4.285913 5.390307 6.335216 7.237935 16 H 2.144441 2.461502 4.632374 5.916078 6.608096 17 H 4.594866 4.874232 2.216504 1.239986 1.764892 18 B 3.788978 3.989417 1.653974 1.811101 2.499296 19 H 4.013039 4.448489 2.400094 2.569117 3.451963 20 H 4.529234 4.471817 2.419941 2.539250 2.792323 11 12 13 14 15 11 H 0.000000 12 H 3.034120 0.000000 13 H 2.298137 3.825676 0.000000 14 H 4.597828 5.543328 2.447782 0.000000 15 H 6.100771 5.874176 4.279493 2.480742 0.000000 16 H 6.080017 4.654249 4.942763 4.285542 2.483231 17 H 1.746779 2.918802 3.135545 5.556978 6.979256 18 B 2.558303 2.296350 3.115145 5.284766 6.358385 19 H 2.918550 3.242770 2.675824 4.701594 6.007636 20 H 3.465582 2.586762 4.303415 6.439490 7.350032 16 17 18 19 20 16 H 0.000000 17 H 6.702249 0.000000 18 B 5.847754 1.386630 0.000000 19 H 5.893390 1.969827 1.187580 0.000000 20 H 6.558054 1.990177 1.188747 2.099673 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0057198 1.0800950 0.9368822 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.9190863797 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000103 -0.000308 0.000077 Rot= 1.000000 -0.000045 0.000013 0.000097 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.384085552 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15612593D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 9.95D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.19D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 3.30D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.07D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.23D-09 4.89D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.16D-12 2.07D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.72D-15 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 344 with 63 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 0.000224185 -0.000005122 0.000163265 2 6 -0.000096634 0.000119304 0.000345635 3 6 -0.000136443 -0.000145072 -0.000107513 4 6 0.000169510 -0.000538547 -0.000524191 5 6 0.001175773 -0.000903518 -0.000548847 6 6 0.000212201 -0.001025881 0.000262357 7 1 -0.000024233 -0.000073779 0.000018040 8 6 0.002925815 0.021407003 -0.001642610 9 6 0.017209892 -0.002762392 0.008785965 10 1 -0.001712736 -0.002977679 0.000009174 11 1 -0.001778797 -0.002707075 -0.000408134 12 1 -0.000018123 -0.001791336 0.000410194 13 1 -0.000005069 -0.000098797 -0.000001310 14 1 0.000012558 -0.000029027 -0.000006982 15 1 -0.000010933 -0.000001252 0.000027163 16 1 0.000023248 -0.000002184 0.000001939 17 1 -0.000910029 -0.006590262 -0.000111000 18 5 -0.024775687 0.000372996 -0.009903110 19 1 0.004142847 -0.001262064 0.001395801 20 1 0.003372656 -0.000985316 0.001834164 ------------------------------------------------------------------- Cartesian Forces: Max 0.024775687 RMS 0.005281478 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001480( 1) 3 C 2 -0.001093( 2) 1 -0.000557( 20) 4 C 3 -0.001532( 3) 2 -0.004632( 21) 1 -0.029808( 38) 0 5 C 4 -0.001133( 4) 3 -0.004184( 22) 2 -0.014030( 39) 0 6 C 1 0.001852( 5) 2 0.002030( 23) 3 -0.009761( 40) 0 7 H 6 -0.000018( 6) 1 -0.000049( 24) 2 -0.000132( 41) 0 8 C 5 -0.001415( 7) 6 0.004950( 25) 1 -0.005243( 42) 0 9 C 8 0.019504( 8) 5 -0.016478( 26) 6 0.021485( 43) 0 10 H 9 -0.000030( 9) 8 -0.000788( 27) 5 -0.006029( 44) 0 11 H 9 0.000346( 10) 8 -0.001951( 28) 5 0.005463( 45) 0 12 H 8 -0.000377( 11) 5 -0.000066( 29) 6 -0.003350( 46) 0 13 H 4 -0.000007( 12) 5 0.000004( 30) 6 -0.000175( 47) 0 14 H 3 -0.000007( 13) 4 -0.000026( 31) 5 -0.000052( 48) 0 15 H 2 0.000023( 14) 1 0.000037( 32) 6 0.000002( 49) 0 16 H 1 -0.000021( 15) 2 0.000021( 33) 3 -0.000004( 50) 0 17 H 9 -0.005728( 16) 2 0.007754( 34) 3 0.007296( 51) 0 18 B 8 -0.014423( 17) 2 -0.016541( 35) 3 -0.031178( 52) 0 19 H 18 -0.001367( 18) 1 0.004200( 36) 2 0.003992( 53) 0 20 H 18 -0.001117( 19) 19 0.003261( 37) 1 0.006569( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.031178272 RMS 0.008792327 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 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.40928 # 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 -2.346746 -0.069099 -0.256290 2 6 0 -2.348519 -0.069062 1.134218 3 6 0 -1.134716 -0.069843 1.814731 4 6 0 0.065915 -0.073218 1.114371 5 6 0 0.084297 -0.084438 -0.284798 6 6 0 -1.144664 -0.077546 -0.954100 7 1 0 -1.155868 -0.078544 -2.038840 8 6 0 1.340036 -0.050577 -1.090435 9 6 0 2.603132 -0.635169 -0.593896 10 1 0 3.209012 -1.171258 -1.316999 11 1 0 2.586350 -1.100580 0.387602 12 1 0 1.169095 -0.224904 -2.146241 13 1 0 0.996259 -0.048429 1.670998 14 1 0 -1.121364 -0.061390 2.898609 15 1 0 -3.283200 -0.064322 1.681822 16 1 0 -3.283617 -0.064253 -0.801443 17 1 0 3.391639 0.271995 -0.324256 18 5 0 2.432530 1.155169 -0.817057 19 1 0 2.231588 1.788706 0.167259 20 1 0 2.994311 1.576352 -1.776380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390509 0.000000 3 C 2.399613 1.391552 0.000000 4 C 2.774826 2.414519 1.389975 0.000000 5 C 2.431258 2.816458 2.427803 1.399334 0.000000 6 C 1.389968 2.410479 2.768859 2.396683 1.399414 7 H 2.143773 3.389808 3.853638 3.381644 2.148187 8 C 3.780013 4.307535 3.816380 2.546579 1.492339 9 C 4.993566 5.275007 4.482476 3.109893 2.596801 10 H 5.762491 6.173286 5.467067 4.122658 3.465611 11 H 5.080746 5.096508 4.116485 2.817137 2.782972 12 H 3.994663 4.812412 4.584854 3.445520 2.159048 13 H 3.858827 3.387639 2.135924 1.084430 2.158265 14 H 3.384524 2.149196 1.083993 2.143193 3.404149 15 H 2.152497 1.083291 2.152597 3.396858 3.899748 16 H 1.083948 2.149701 3.385582 3.858728 3.407371 17 H 5.748915 5.932358 5.017968 3.639953 3.326726 18 B 4.965357 5.307037 4.599153 3.292448 2.708158 19 H 4.959029 5.036238 4.183345 3.008974 2.885114 20 H 5.791811 6.302762 5.714447 4.433173 3.667591 6 7 8 9 10 6 C 0.000000 7 H 1.084798 0.000000 8 C 2.488584 2.670167 0.000000 9 C 3.806136 4.065437 1.477738 0.000000 10 H 4.503599 4.557111 2.190965 1.085062 0.000000 11 H 4.094781 4.575628 2.200091 1.086383 1.816141 12 H 2.606991 2.332040 1.083668 2.152801 2.396766 13 H 3.387557 4.288992 2.782750 2.838319 3.883961 14 H 3.852813 4.937599 4.687332 5.137965 6.144536 15 H 3.394347 4.285915 5.390724 6.336691 7.236508 16 H 2.144434 2.461437 4.632696 5.918009 6.606473 17 H 4.593139 4.872627 2.213630 1.231826 1.761213 18 B 3.786118 3.986402 1.649880 1.812241 2.503025 19 H 4.017390 4.452903 2.399921 2.567601 3.452502 20 H 4.532399 4.475662 2.419514 2.538133 2.794010 11 12 13 14 15 11 H 0.000000 12 H 3.032454 0.000000 13 H 2.298373 3.825223 0.000000 14 H 4.596979 5.542874 2.447759 0.000000 15 H 6.099217 5.873907 4.279502 2.480748 0.000000 16 H 6.078183 4.654132 4.942727 4.285525 2.483264 17 H 1.743328 2.916546 3.133936 5.555645 6.977888 18 B 2.561888 2.295125 3.114794 5.283592 6.356187 19 H 2.919313 3.245889 2.676254 4.703766 6.011697 20 H 3.466297 2.590894 4.303085 6.440225 7.352422 16 17 18 19 20 16 H 0.000000 17 H 6.700732 0.000000 18 B 5.844790 1.393822 0.000000 19 H 5.898248 1.971730 1.187697 0.000000 20 H 6.561591 1.991954 1.188821 2.098707 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0052172 1.0801240 0.9369150 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.9113594661 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000107 -0.000305 0.000078 Rot= 1.000000 -0.000045 0.000013 0.000096 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.384687232 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15569268D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 9.80D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.20D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 3.29D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.08D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.21D-09 4.90D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.15D-12 2.07D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.71D-15 6.43D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 344 with 63 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 0.000224120 -0.000024924 0.000168600 2 6 -0.000088941 0.000123287 0.000331912 3 6 -0.000119877 -0.000157450 -0.000111819 4 6 0.000174414 -0.000551084 -0.000526611 5 6 0.001158804 -0.000826586 -0.000522359 6 6 0.000248893 -0.001047552 0.000254085 7 1 -0.000023808 -0.000069874 0.000017402 8 6 0.003047798 0.021270242 -0.001554027 9 6 0.016699136 -0.003571185 0.008667361 10 1 -0.001723337 -0.002949925 0.000000774 11 1 -0.001800559 -0.002682208 -0.000408508 12 1 0.000005174 -0.001724689 0.000419260 13 1 -0.000003542 -0.000096430 -0.000005568 14 1 0.000014158 -0.000029853 -0.000007662 15 1 -0.000010182 0.000001418 0.000026295 16 1 0.000024169 -0.000002479 0.000001472 17 1 -0.000625975 -0.006166344 -0.000020675 18 5 -0.024510837 0.000733526 -0.009863543 19 1 0.004037215 -0.001251896 0.001328151 20 1 0.003273179 -0.000975996 0.001805461 ------------------------------------------------------------------- Cartesian Forces: Max 0.024510837 RMS 0.005215821 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001505( 1) 3 C 2 -0.001147( 2) 1 -0.000767( 20) 4 C 3 -0.001627( 3) 2 -0.004966( 21) 1 -0.031282( 38) 0 5 C 4 -0.001167( 4) 3 -0.004457( 22) 2 -0.014749( 39) 0 6 C 1 0.001910( 5) 2 0.002033( 23) 3 -0.010551( 40) 0 7 H 6 -0.000017( 6) 1 -0.000049( 24) 2 -0.000125( 41) 0 8 C 5 -0.001466( 7) 6 0.004984( 25) 1 -0.005318( 42) 0 9 C 8 0.019394( 8) 5 -0.016891( 26) 6 0.022299( 43) 0 10 H 9 -0.000042( 9) 8 -0.000827( 27) 5 -0.005991( 44) 0 11 H 9 0.000336( 10) 8 -0.002006( 28) 5 0.005435( 45) 0 12 H 8 -0.000391( 11) 5 -0.000025( 29) 6 -0.003225( 46) 0 13 H 4 -0.000008( 12) 5 -0.000005( 30) 6 -0.000171( 47) 0 14 H 3 -0.000008( 13) 4 -0.000029( 31) 5 -0.000053( 48) 0 15 H 2 0.000022( 14) 1 0.000036( 32) 6 -0.000002( 49) 0 16 H 1 -0.000022( 15) 2 0.000022( 33) 3 -0.000004( 50) 0 17 H 9 -0.005211( 16) 2 0.007698( 34) 3 0.007223( 51) 0 18 B 8 -0.014106( 17) 2 -0.016848( 35) 3 -0.031898( 52) 0 19 H 18 -0.001367( 18) 1 0.004074( 36) 2 0.003865( 53) 0 20 H 18 -0.001114( 19) 19 0.003189( 37) 1 0.006384( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.031897894 RMS 0.009013575 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 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.44842 # 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 -2.346720 -0.069103 -0.256270 2 6 0 -2.348529 -0.069048 1.134255 3 6 0 -1.134729 -0.069862 1.814718 4 6 0 0.065935 -0.073283 1.114310 5 6 0 0.084430 -0.084528 -0.284857 6 6 0 -1.144634 -0.077667 -0.954071 7 1 0 -1.155900 -0.078636 -2.038816 8 6 0 1.340394 -0.048142 -1.090608 9 6 0 2.605022 -0.635623 -0.592907 10 1 0 3.206653 -1.175277 -1.317007 11 1 0 2.583874 -1.104233 0.387049 12 1 0 1.169118 -0.227217 -2.145666 13 1 0 0.996255 -0.048559 1.670988 14 1 0 -1.121344 -0.061431 2.898598 15 1 0 -3.283213 -0.064318 1.681857 16 1 0 -3.283583 -0.064257 -0.801441 17 1 0 3.390939 0.263814 -0.324235 18 5 0 2.429478 1.155283 -0.818289 19 1 0 2.237034 1.787008 0.169035 20 1 0 2.998721 1.575028 -1.773937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390526 0.000000 3 C 2.399565 1.391524 0.000000 4 C 2.774781 2.414550 1.390028 0.000000 5 C 2.431366 2.816630 2.427916 1.399334 0.000000 6 C 1.389968 2.410507 2.768817 2.396601 1.399461 7 H 2.143738 3.389814 3.853602 3.381585 2.148215 8 C 3.780392 4.307970 3.816755 2.546868 1.492650 9 C 4.995400 5.276530 4.483579 3.110913 2.598459 10 H 5.760966 6.171910 5.466007 4.121868 3.464584 11 H 5.078988 5.094951 4.115358 2.816343 2.781812 12 H 3.994488 4.812145 4.584442 3.445018 2.158592 13 H 3.858786 3.387637 2.135932 1.084434 2.158251 14 H 3.384493 2.149173 1.083996 2.143235 3.404233 15 H 2.152529 1.083293 2.152595 3.396908 3.899921 16 H 1.083950 2.149714 3.385542 3.858686 3.407460 17 H 5.747711 5.931230 5.016785 3.638502 3.325041 18 B 4.962565 5.304787 4.597529 3.290995 2.705723 19 H 4.963550 5.040236 4.186290 3.011295 2.888316 20 H 5.794844 6.305049 5.715725 4.433975 3.669412 6 7 8 9 10 6 C 0.000000 7 H 1.084804 0.000000 8 C 2.488950 2.670489 0.000000 9 C 3.808106 4.067607 1.480583 0.000000 10 H 4.502240 4.555820 2.191943 1.085129 0.000000 11 H 4.093191 4.574121 2.201146 1.086442 1.815683 12 H 2.606858 2.332210 1.083767 2.153991 2.395212 13 H 3.387504 4.288977 2.782956 2.838661 3.883743 14 H 3.852774 4.937565 4.687653 5.138687 6.143576 15 H 3.394380 4.285916 5.391156 6.338158 7.235038 16 H 2.144430 2.461370 4.633038 5.919934 6.604797 17 H 4.591811 4.871428 2.211194 1.224270 1.757993 18 B 3.783236 3.983363 1.645750 1.813548 2.506836 19 H 4.021698 4.457268 2.399674 2.566147 3.453058 20 H 4.535523 4.479469 2.419022 2.537087 2.795746 11 12 13 14 15 11 H 0.000000 12 H 3.030732 0.000000 13 H 2.298583 3.824741 0.000000 14 H 4.596081 5.542409 2.447737 0.000000 15 H 6.097595 5.873646 4.279511 2.480755 0.000000 16 H 6.076275 4.654035 4.942688 4.285507 2.483298 17 H 1.740354 2.914654 3.132572 5.554560 6.976846 18 B 2.565559 2.293849 3.114460 5.282421 6.353975 19 H 2.920120 3.248905 2.676696 4.705948 6.015743 20 H 3.467045 2.594941 4.302721 6.440925 7.354771 16 17 18 19 20 16 H 0.000000 17 H 6.699598 0.000000 18 B 5.841800 1.401147 0.000000 19 H 5.903069 1.973558 1.187821 0.000000 20 H 6.565086 1.993678 1.188901 2.097675 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0046102 1.0801474 0.9369490 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.9011145355 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000110 -0.000302 0.000080 Rot= 1.000000 -0.000045 0.000013 0.000096 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.385274505 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15525238D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 9.66D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.21D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 3.29D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.09D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.19D-09 4.90D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.13D-12 2.07D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.70D-15 6.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 344 with 63 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 0.000225078 -0.000046226 0.000173021 2 6 -0.000080361 0.000127071 0.000317001 3 6 -0.000102163 -0.000170733 -0.000116140 4 6 0.000179180 -0.000562125 -0.000527250 5 6 0.001140825 -0.000741594 -0.000494779 6 6 0.000286586 -0.001067420 0.000244987 7 1 -0.000023023 -0.000065790 0.000016709 8 6 0.003159599 0.021052443 -0.001456327 9 6 0.016142650 -0.004343336 0.008526532 10 1 -0.001726241 -0.002912033 -0.000007165 11 1 -0.001814886 -0.002646779 -0.000405639 12 1 0.000029403 -0.001649401 0.000426066 13 1 -0.000001924 -0.000093486 -0.000009717 14 1 0.000015799 -0.000030713 -0.000008326 15 1 -0.000009343 0.000004291 0.000025322 16 1 0.000025127 -0.000002857 0.000000955 17 1 -0.000365616 -0.005761003 0.000061735 18 5 -0.024151132 0.001104692 -0.009788987 19 1 0.003912422 -0.001234222 0.001254988 20 1 0.003158022 -0.000960779 0.001767014 ------------------------------------------------------------------- Cartesian Forces: Max 0.024151132 RMS 0.005135885 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001525( 1) 3 C 2 -0.001203( 2) 1 -0.000993( 20) 4 C 3 -0.001721( 3) 2 -0.005311( 21) 1 -0.032684( 38) 0 5 C 4 -0.001197( 4) 3 -0.004735( 22) 2 -0.015433( 39) 0 6 C 1 0.001964( 5) 2 0.002027( 23) 3 -0.011324( 40) 0 7 H 6 -0.000017( 6) 1 -0.000047( 24) 2 -0.000117( 41) 0 8 C 5 -0.001521( 7) 6 0.005002( 25) 1 -0.005383( 42) 0 9 C 8 0.019213( 8) 5 -0.017273( 26) 6 0.023064( 43) 0 10 H 9 -0.000053( 9) 8 -0.000860( 27) 5 -0.005932( 44) 0 11 H 9 0.000326( 10) 8 -0.002053( 28) 5 0.005384( 45) 0 12 H 8 -0.000402( 11) 5 0.000018( 29) 6 -0.003084( 46) 0 13 H 4 -0.000009( 12) 5 -0.000014( 30) 6 -0.000165( 47) 0 14 H 3 -0.000008( 13) 4 -0.000032( 31) 5 -0.000055( 48) 0 15 H 2 0.000021( 14) 1 0.000035( 32) 6 -0.000007( 49) 0 16 H 1 -0.000022( 15) 2 0.000024( 33) 3 -0.000005( 50) 0 17 H 9 -0.004724( 16) 2 0.007623( 34) 3 0.007134( 51) 0 18 B 8 -0.013726( 17) 2 -0.017116( 35) 3 -0.032548( 52) 0 19 H 18 -0.001360( 18) 1 0.003931( 36) 2 0.003720( 53) 0 20 H 18 -0.001104( 19) 19 0.003101( 37) 1 0.006169( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.032683975 RMS 0.009218715 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 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.48757 # 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 -2.346693 -0.069110 -0.256250 2 6 0 -2.348538 -0.069033 1.134292 3 6 0 -1.134740 -0.069883 1.814704 4 6 0 0.065957 -0.073349 1.114248 5 6 0 0.084563 -0.084610 -0.284913 6 6 0 -1.144598 -0.077794 -0.954043 7 1 0 -1.155932 -0.078726 -2.038793 8 6 0 1.340773 -0.045671 -1.090773 9 6 0 2.606895 -0.636177 -0.591909 10 1 0 3.204231 -1.179343 -1.317025 11 1 0 2.581318 -1.107928 0.386487 12 1 0 1.169176 -0.229480 -2.145067 13 1 0 0.996254 -0.048688 1.670971 14 1 0 -1.121321 -0.061475 2.898586 15 1 0 -3.283225 -0.064310 1.681892 16 1 0 -3.283547 -0.064261 -0.801440 17 1 0 3.390570 0.255969 -0.324104 18 5 0 2.426397 1.155448 -0.819542 19 1 0 2.242438 1.785294 0.170752 20 1 0 3.003077 1.573694 -1.771489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390542 0.000000 3 C 2.399516 1.391498 0.000000 4 C 2.774736 2.414581 1.390080 0.000000 5 C 2.431475 2.816801 2.428026 1.399330 0.000000 6 C 1.389973 2.410537 2.768775 2.396516 1.399506 7 H 2.143704 3.389819 3.853565 3.381524 2.148245 8 C 3.780792 4.308419 3.817139 2.547163 1.492980 9 C 4.997226 5.278043 4.484674 3.111931 2.600121 10 H 5.759395 6.170493 5.464915 4.121053 3.463527 11 H 5.077159 5.093328 4.114174 2.815498 2.780601 12 H 3.994331 4.811886 4.584024 3.444503 2.158134 13 H 3.858742 3.387635 2.135941 1.084436 2.158230 14 H 3.384462 2.149152 1.083998 2.143275 3.404314 15 H 2.152558 1.083296 2.152594 3.396958 3.900094 16 H 1.083952 2.149726 3.385500 3.858642 3.407548 17 H 5.746866 5.930422 5.015886 3.637356 3.323734 18 B 4.959761 5.302530 4.595909 3.289554 2.703286 19 H 4.968025 5.044204 4.189223 3.013604 2.891470 20 H 5.797827 6.307289 5.716962 4.434738 3.671185 6 7 8 9 10 6 C 0.000000 7 H 1.084810 0.000000 8 C 2.489336 2.670837 0.000000 9 C 3.810069 4.069778 1.483451 0.000000 10 H 4.500831 4.554484 2.192915 1.085188 0.000000 11 H 4.091533 4.572557 2.202189 1.086490 1.815234 12 H 2.606740 2.332412 1.083866 2.155165 2.393605 13 H 3.387446 4.288958 2.783152 2.839003 3.883512 14 H 3.852733 4.937530 4.687978 5.139399 6.142589 15 H 3.394416 4.285917 5.391603 6.339615 7.233526 16 H 2.144429 2.461301 4.633401 5.921849 6.603068 17 H 4.590857 4.870611 2.209171 1.217288 1.755202 18 B 3.780341 3.980306 1.641595 1.815026 2.510730 19 H 4.025950 4.461567 2.399350 2.564761 3.453635 20 H 4.538594 4.483224 2.418465 2.536119 2.797537 11 12 13 14 15 11 H 0.000000 12 H 3.028957 0.000000 13 H 2.298764 3.824230 0.000000 14 H 4.595131 5.541934 2.447717 0.000000 15 H 6.095907 5.873395 4.279522 2.480763 0.000000 16 H 6.074294 4.653963 4.942647 4.285490 2.483332 17 H 1.737827 2.913101 3.131436 5.553706 6.976112 18 B 2.569315 2.292520 3.114147 5.281257 6.351753 19 H 2.920978 3.251803 2.677148 4.708132 6.019762 20 H 3.467829 2.598883 4.302324 6.441586 7.357071 16 17 18 19 20 16 H 0.000000 17 H 6.698824 0.000000 18 B 5.838791 1.408599 0.000000 19 H 5.907836 1.975328 1.187952 0.000000 20 H 6.568526 1.995362 1.188988 2.096579 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0038968 1.0801653 0.9369846 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.8884101667 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000112 -0.000299 0.000081 Rot= 1.000000 -0.000045 0.000014 0.000095 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.385846534 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15481226D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 9.51D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.21D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 3.28D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.11D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.17D-09 4.89D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.10D-12 2.06D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.72D-15 6.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 343 with 63 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 0.000227273 -0.000068877 0.000176321 2 6 -0.000070905 0.000130608 0.000301114 3 6 -0.000083471 -0.000184858 -0.000120426 4 6 0.000183868 -0.000571516 -0.000526014 5 6 0.001122509 -0.000649573 -0.000466810 6 6 0.000324730 -0.001085237 0.000235178 7 1 -0.000021861 -0.000061625 0.000015972 8 6 0.003257754 0.020757030 -0.001351155 9 6 0.015551652 -0.005068029 0.008367105 10 1 -0.001722002 -0.002865368 -0.000014505 11 1 -0.001822122 -0.002602134 -0.000399804 12 1 0.000054064 -0.001566658 0.000430466 13 1 -0.000000237 -0.000090030 -0.000013677 14 1 0.000017464 -0.000031613 -0.000008963 15 1 -0.000008420 0.000007339 0.000024253 16 1 0.000026122 -0.000003338 0.000000390 17 1 -0.000132550 -0.005381670 0.000135281 18 5 -0.023703441 0.001484772 -0.009681561 19 1 0.003770449 -0.001209227 0.001177554 20 1 0.003029124 -0.000939996 0.001719281 ------------------------------------------------------------------- Cartesian Forces: Max 0.023703441 RMS 0.005043024 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001541( 1) 3 C 2 -0.001259( 2) 1 -0.001231( 20) 4 C 3 -0.001816( 3) 2 -0.005663( 21) 1 -0.034002( 38) 0 5 C 4 -0.001224( 4) 3 -0.005014( 22) 2 -0.016079( 39) 0 6 C 1 0.002014( 5) 2 0.002012( 23) 3 -0.012072( 40) 0 7 H 6 -0.000016( 6) 1 -0.000045( 24) 2 -0.000110( 41) 0 8 C 5 -0.001579( 7) 6 0.005005( 25) 1 -0.005438( 42) 0 9 C 8 0.018969( 8) 5 -0.017621( 26) 6 0.023776( 43) 0 10 H 9 -0.000063( 9) 8 -0.000887( 27) 5 -0.005854( 44) 0 11 H 9 0.000316( 10) 8 -0.002092( 28) 5 0.005313( 45) 0 12 H 8 -0.000411( 11) 5 0.000062( 29) 6 -0.002929( 46) 0 13 H 4 -0.000009( 12) 5 -0.000023( 30) 6 -0.000159( 47) 0 14 H 3 -0.000009( 13) 4 -0.000036( 31) 5 -0.000056( 48) 0 15 H 2 0.000020( 14) 1 0.000034( 32) 6 -0.000013( 49) 0 16 H 1 -0.000023( 15) 2 0.000026( 33) 3 -0.000006( 50) 0 17 H 9 -0.004274( 16) 2 0.007531( 34) 3 0.007033( 51) 0 18 B 8 -0.013287( 17) 2 -0.017344( 35) 3 -0.033128( 52) 0 19 H 18 -0.001345( 18) 1 0.003773( 36) 2 0.003559( 53) 0 20 H 18 -0.001087( 19) 19 0.002997( 37) 1 0.005926( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.034002228 RMS 0.009407000 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 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.52672 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346665 -0.069119 -0.256228 2 6 0 -2.348546 -0.069017 1.134327 3 6 0 -1.134749 -0.069906 1.814689 4 6 0 0.065979 -0.073419 1.114184 5 6 0 0.084699 -0.084684 -0.284969 6 6 0 -1.144556 -0.077927 -0.954015 7 1 0 -1.155962 -0.078812 -2.038771 8 6 0 1.341175 -0.043171 -1.090930 9 6 0 2.608748 -0.636832 -0.590903 10 1 0 3.201752 -1.183453 -1.317054 11 1 0 2.578682 -1.111658 0.385920 12 1 0 1.169271 -0.231684 -2.144446 13 1 0 0.996255 -0.048816 1.670949 14 1 0 -1.121294 -0.061521 2.898572 15 1 0 -3.283237 -0.064297 1.681926 16 1 0 -3.283509 -0.064266 -0.801440 17 1 0 3.390508 0.248428 -0.323869 18 5 0 2.423292 1.155669 -0.820816 19 1 0 2.247781 1.783571 0.172405 20 1 0 3.007363 1.572355 -1.769046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390556 0.000000 3 C 2.399466 1.391472 0.000000 4 C 2.774689 2.414613 1.390132 0.000000 5 C 2.431584 2.816971 2.428133 1.399323 0.000000 6 C 1.389982 2.410569 2.768733 2.396427 1.399548 7 H 2.143671 3.389823 3.853528 3.381463 2.148277 8 C 3.781212 4.308884 3.817530 2.547463 1.493329 9 C 4.999042 5.279545 4.485760 3.112945 2.601786 10 H 5.757779 6.169039 5.463793 4.120213 3.462443 11 H 5.075262 5.091639 4.112930 2.814601 2.779338 12 H 3.994196 4.811637 4.583604 3.443976 2.157675 13 H 3.858696 3.387634 2.135950 1.084438 2.158202 14 H 3.384429 2.149131 1.083999 2.143315 3.404392 15 H 2.152587 1.083298 2.152593 3.397008 3.900267 16 H 1.083954 2.149738 3.385459 3.858597 3.407636 17 H 5.746352 5.929911 5.015248 3.636492 3.322777 18 B 4.956950 5.300271 4.594298 3.288131 2.700856 19 H 4.972437 5.048128 4.192134 3.015895 2.894563 20 H 5.800748 6.309472 5.718153 4.435463 3.672905 6 7 8 9 10 6 C 0.000000 7 H 1.084816 0.000000 8 C 2.489741 2.671210 0.000000 9 C 3.812022 4.071947 1.486339 0.000000 10 H 4.499375 4.553106 2.193882 1.085238 0.000000 11 H 4.089807 4.570936 2.203219 1.086529 1.814797 12 H 2.606638 2.332648 1.083967 2.156325 2.391949 13 H 3.387381 4.288934 2.783340 2.839343 3.883269 14 H 3.852692 4.937495 4.688307 5.140100 6.141576 15 H 3.394455 4.285918 5.392065 6.341059 7.231975 16 H 2.144431 2.461230 4.633783 5.923753 6.601291 17 H 4.590250 4.870150 2.207527 1.210843 1.752805 18 B 3.777438 3.977237 1.637423 1.816677 2.514705 19 H 4.030130 4.465785 2.398945 2.563453 3.454240 20 H 4.541601 4.486912 2.417839 2.535237 2.799386 11 12 13 14 15 11 H 0.000000 12 H 3.027134 0.000000 13 H 2.298915 3.823691 0.000000 14 H 4.594130 5.541451 2.447699 0.000000 15 H 6.094152 5.873157 4.279534 2.480772 0.000000 16 H 6.072243 4.653917 4.942603 4.285472 2.483366 17 H 1.735711 2.911855 3.130511 5.553067 6.975663 18 B 2.573155 2.291138 3.113858 5.280103 6.349528 19 H 2.921889 3.254572 2.677610 4.710311 6.023739 20 H 3.468656 2.602704 4.301897 6.442206 7.359313 16 17 18 19 20 16 H 0.000000 17 H 6.698384 0.000000 18 B 5.835768 1.416174 0.000000 19 H 5.912533 1.977063 1.188087 0.000000 20 H 6.571899 1.997028 1.189078 2.095425 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030748 1.0801779 0.9370221 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.8733251184 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000114 -0.000296 0.000081 Rot= 1.000000 -0.000044 0.000014 0.000094 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.386402643 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15437833D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 9.37D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.20D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.66D-04 3.27D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.12D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.16D-09 4.87D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.08D-12 2.05D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.69D-15 6.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 343 with 63 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 0.000230886 -0.000092714 0.000178318 2 6 -0.000060587 0.000133849 0.000284454 3 6 -0.000063978 -0.000199746 -0.000124627 4 6 0.000188556 -0.000579105 -0.000522843 5 6 0.001104433 -0.000551642 -0.000439087 6 6 0.000362797 -0.001100755 0.000224767 7 1 -0.000020320 -0.000057476 0.000015196 8 6 0.003339311 0.020388337 -0.001240178 9 6 0.014935874 -0.005737441 0.008192303 10 1 -0.001711333 -0.002811367 -0.000021118 11 1 -0.001822762 -0.002549722 -0.000391390 12 1 0.000078655 -0.001477739 0.000432363 13 1 0.000001496 -0.000086132 -0.000017375 14 1 0.000019135 -0.000032556 -0.000009569 15 1 -0.000007419 0.000010531 0.000023099 16 1 0.000027159 -0.000003943 -0.000000220 17 1 0.000071653 -0.005033057 0.000199670 18 5 -0.023175708 0.001871950 -0.009543764 19 1 0.003613534 -0.001177203 0.001097132 20 1 0.002888619 -0.000914068 0.001662869 ------------------------------------------------------------------- Cartesian Forces: Max 0.023175708 RMS 0.004938568 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001554( 1) 3 C 2 -0.001315( 2) 1 -0.001479( 20) 4 C 3 -0.001911( 3) 2 -0.006021( 21) 1 -0.035228( 38) 0 5 C 4 -0.001247( 4) 3 -0.005294( 22) 2 -0.016681( 39) 0 6 C 1 0.002059( 5) 2 0.001989( 23) 3 -0.012790( 40) 0 7 H 6 -0.000015( 6) 1 -0.000041( 24) 2 -0.000103( 41) 0 8 C 5 -0.001641( 7) 6 0.004993( 25) 1 -0.005484( 42) 0 9 C 8 0.018667( 8) 5 -0.017936( 26) 6 0.024430( 43) 0 10 H 9 -0.000071( 9) 8 -0.000908( 27) 5 -0.005759( 44) 0 11 H 9 0.000307( 10) 8 -0.002123( 28) 5 0.005225( 45) 0 12 H 8 -0.000418( 11) 5 0.000107( 29) 6 -0.002763( 46) 0 13 H 4 -0.000010( 12) 5 -0.000031( 30) 6 -0.000152( 47) 0 14 H 3 -0.000010( 13) 4 -0.000039( 31) 5 -0.000058( 48) 0 15 H 2 0.000018( 14) 1 0.000033( 32) 6 -0.000019( 49) 0 16 H 1 -0.000023( 15) 2 0.000028( 33) 3 -0.000007( 50) 0 17 H 9 -0.003868( 16) 2 0.007426( 34) 3 0.006924( 51) 0 18 B 8 -0.012795( 17) 2 -0.017535( 35) 3 -0.033638( 52) 0 19 H 18 -0.001322( 18) 1 0.003602( 36) 2 0.003384( 53) 0 20 H 18 -0.001064( 19) 19 0.002879( 37) 1 0.005659( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.035228098 RMS 0.009577851 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 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.56586 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346636 -0.069133 -0.256206 2 6 0 -2.348553 -0.069000 1.134362 3 6 0 -1.134756 -0.069932 1.814673 4 6 0 0.066003 -0.073492 1.114119 5 6 0 0.084836 -0.084746 -0.285022 6 6 0 -1.144508 -0.078066 -0.953987 7 1 0 -1.155991 -0.078895 -2.038749 8 6 0 1.341598 -0.040644 -1.091078 9 6 0 2.610579 -0.637588 -0.589888 10 1 0 3.199216 -1.187603 -1.317093 11 1 0 2.575969 -1.115419 0.385349 12 1 0 1.169405 -0.233819 -2.143805 13 1 0 0.996258 -0.048941 1.670921 14 1 0 -1.121264 -0.061571 2.898558 15 1 0 -3.283247 -0.064279 1.681960 16 1 0 -3.283468 -0.064273 -0.801441 17 1 0 3.390728 0.241153 -0.323537 18 5 0 2.420169 1.155950 -0.822107 19 1 0 2.253044 1.781849 0.173986 20 1 0 3.011563 1.571018 -1.766619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390569 0.000000 3 C 2.399415 1.391448 0.000000 4 C 2.774642 2.414645 1.390184 0.000000 5 C 2.431693 2.817140 2.428238 1.399313 0.000000 6 C 1.389997 2.410603 2.768689 2.396335 1.399588 7 H 2.143640 3.389828 3.853490 3.381401 2.148312 8 C 3.781652 4.309362 3.817928 2.547766 1.493694 9 C 5.000847 5.281034 4.486834 3.113954 2.603451 10 H 5.756121 6.167547 5.462642 4.119351 3.461333 11 H 5.073297 5.089885 4.111628 2.813653 2.778026 12 H 3.994083 4.811400 4.583183 3.443439 2.157218 13 H 3.858648 3.387633 2.135960 1.084438 2.158167 14 H 3.384394 2.149111 1.084001 2.143354 3.404467 15 H 2.152614 1.083300 2.152594 3.397058 3.900438 16 H 1.083955 2.149749 3.385417 3.858550 3.407723 17 H 5.746142 5.929671 5.014850 3.635884 3.322140 18 B 4.954139 5.298016 4.592699 3.286730 2.698438 19 H 4.976771 5.051995 4.195013 3.018160 2.897584 20 H 5.803597 6.311591 5.719294 4.436145 3.674563 6 7 8 9 10 6 C 0.000000 7 H 1.084822 0.000000 8 C 2.490164 2.671609 0.000000 9 C 3.813963 4.074111 1.489243 0.000000 10 H 4.497872 4.551686 2.194844 1.085282 0.000000 11 H 4.088016 4.569262 2.204234 1.086558 1.814375 12 H 2.606553 2.332918 1.084067 2.157468 2.390249 13 H 3.387310 4.288907 2.783517 2.839682 3.883014 14 H 3.852650 4.937459 4.688637 5.140788 6.140538 15 H 3.394497 4.285919 5.392540 6.342489 7.230387 16 H 2.144437 2.461159 4.634186 5.925642 6.599466 17 H 4.589960 4.870014 2.206232 1.204890 1.750763 18 B 3.774534 3.974163 1.633247 1.818505 2.518762 19 H 4.034225 4.469908 2.398458 2.562228 3.454881 20 H 4.544532 4.490520 2.417146 2.534447 2.801299 11 12 13 14 15 11 H 0.000000 12 H 3.025271 0.000000 13 H 2.299033 3.823126 0.000000 14 H 4.593076 5.540962 2.447683 0.000000 15 H 6.092332 5.872932 4.279547 2.480784 0.000000 16 H 6.070121 4.653898 4.942556 4.285454 2.483401 17 H 1.733966 2.910885 3.129776 5.552622 6.975475 18 B 2.577080 2.289706 3.113594 5.278963 6.347303 19 H 2.922861 3.257200 2.678081 4.712477 6.027660 20 H 3.469532 2.606387 4.301441 6.442785 7.361489 16 17 18 19 20 16 H 0.000000 17 H 6.698250 0.000000 18 B 5.832738 1.423872 0.000000 19 H 5.917143 1.978788 1.188227 0.000000 20 H 6.575192 1.998698 1.189172 2.094218 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0021417 1.0801853 0.9370618 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.8559473430 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000115 -0.000293 0.000082 Rot= 1.000000 -0.000044 0.000014 0.000093 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.386942282 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15548664D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 9.23D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.18D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.66D-04 3.26D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.14D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.14D-09 4.88D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.05D-12 2.04D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.65D-15 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 342 with 63 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 0.000236059 -0.000117566 0.000178866 2 6 -0.000049422 0.000136747 0.000267208 3 6 -0.000043857 -0.000215305 -0.000128695 4 6 0.000193332 -0.000584750 -0.000517711 5 6 0.001087043 -0.000448963 -0.000412148 6 6 0.000400301 -0.001113740 0.000213855 7 1 -0.000018404 -0.000053436 0.000014389 8 6 0.003401992 0.019951392 -0.001125005 9 6 0.014303329 -0.006346662 0.008004843 10 1 -0.001695051 -0.002751453 -0.000026890 11 1 -0.001817403 -0.002491009 -0.000380857 12 1 0.000102694 -0.001383963 0.000431715 13 1 0.000003251 -0.000081872 -0.000020750 14 1 0.000020793 -0.000033548 -0.000010136 15 1 -0.000006346 0.000013836 0.000021869 16 1 0.000028241 -0.000004694 -0.000000876 17 1 0.000247193 -0.004717308 0.000255160 18 5 -0.022576549 0.002264291 -0.009378328 19 1 0.003444064 -0.001138525 0.001014983 20 1 0.002738740 -0.000883472 0.001598508 ------------------------------------------------------------------- Cartesian Forces: Max 0.022576549 RMS 0.004823819 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001562( 1) 3 C 2 -0.001372( 2) 1 -0.001736( 20) 4 C 3 -0.002004( 3) 2 -0.006381( 21) 1 -0.036355( 38) 0 5 C 4 -0.001266( 4) 3 -0.005573( 22) 2 -0.017237( 39) 0 6 C 1 0.002098( 5) 2 0.001958( 23) 3 -0.013472( 40) 0 7 H 6 -0.000014( 6) 1 -0.000038( 24) 2 -0.000095( 41) 0 8 C 5 -0.001707( 7) 6 0.004967( 25) 1 -0.005521( 42) 0 9 C 8 0.018315( 8) 5 -0.018216( 26) 6 0.025024( 43) 0 10 H 9 -0.000079( 9) 8 -0.000924( 27) 5 -0.005650( 44) 0 11 H 9 0.000298( 10) 8 -0.002146( 28) 5 0.005122( 45) 0 12 H 8 -0.000422( 11) 5 0.000151( 29) 6 -0.002587( 46) 0 13 H 4 -0.000010( 12) 5 -0.000039( 30) 6 -0.000145( 47) 0 14 H 3 -0.000010( 13) 4 -0.000043( 31) 5 -0.000060( 48) 0 15 H 2 0.000017( 14) 1 0.000032( 32) 6 -0.000024( 49) 0 16 H 1 -0.000024( 15) 2 0.000031( 33) 3 -0.000008( 50) 0 17 H 9 -0.003506( 16) 2 0.007312( 34) 3 0.006810( 51) 0 18 B 8 -0.012253( 17) 2 -0.017690( 35) 3 -0.034081( 52) 0 19 H 18 -0.001291( 18) 1 0.003421( 36) 2 0.003198( 53) 0 20 H 18 -0.001035( 19) 19 0.002751( 37) 1 0.005373( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.036354604 RMS 0.009730841 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 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.60501 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346605 -0.069149 -0.256183 2 6 0 -2.348558 -0.068982 1.134395 3 6 0 -1.134760 -0.069961 1.814656 4 6 0 0.066028 -0.073568 1.114052 5 6 0 0.084975 -0.084797 -0.285074 6 6 0 -1.144454 -0.078211 -0.953961 7 1 0 -1.156018 -0.078974 -2.038727 8 6 0 1.342041 -0.038096 -1.091215 9 6 0 2.612387 -0.638443 -0.588866 10 1 0 3.196627 -1.191792 -1.317141 11 1 0 2.573180 -1.119207 0.384778 12 1 0 1.169580 -0.235876 -2.143147 13 1 0 0.996265 -0.049063 1.670887 14 1 0 -1.121231 -0.061623 2.898542 15 1 0 -3.283256 -0.064255 1.681992 16 1 0 -3.283423 -0.064281 -0.801443 17 1 0 3.391205 0.234104 -0.323115 18 5 0 2.417033 1.156295 -0.823415 19 1 0 2.258208 1.780136 0.175492 20 1 0 3.015662 1.569687 -1.764218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390579 0.000000 3 C 2.399363 1.391424 0.000000 4 C 2.774592 2.414677 1.390234 0.000000 5 C 2.431802 2.817309 2.428341 1.399299 0.000000 6 C 1.390016 2.410639 2.768646 2.396240 1.399625 7 H 2.143609 3.389832 3.853452 3.381338 2.148348 8 C 3.782110 4.309852 3.818331 2.548072 1.494075 9 C 5.002637 5.282508 4.487895 3.114957 2.605115 10 H 5.754423 6.166021 5.461462 4.118467 3.460199 11 H 5.071266 5.088066 4.110267 2.812652 2.776665 12 H 3.993994 4.811178 4.582763 3.442894 2.156764 13 H 3.858598 3.387634 2.135971 1.084437 2.158125 14 H 3.384358 2.149093 1.084002 2.143392 3.404538 15 H 2.152640 1.083303 2.152595 3.397109 3.900609 16 H 1.083956 2.149759 3.385374 3.858502 3.407810 17 H 5.746208 5.929678 5.014667 3.635507 3.321792 18 B 4.951335 5.295771 4.591118 3.285357 2.696037 19 H 4.981014 5.055791 4.197851 3.020391 2.900523 20 H 5.806364 6.313640 5.720384 4.436786 3.676155 6 7 8 9 10 6 C 0.000000 7 H 1.084829 0.000000 8 C 2.490604 2.672031 0.000000 9 C 3.815889 4.076270 1.492162 0.000000 10 H 4.496326 4.550227 2.195801 1.085318 0.000000 11 H 4.086159 4.567535 2.205235 1.086579 1.813969 12 H 2.606487 2.333222 1.084168 2.158597 2.388510 13 H 3.387233 4.288875 2.783682 2.840018 3.882748 14 H 3.852608 4.937422 4.688968 5.141462 6.139475 15 H 3.394542 4.285921 5.393027 6.343902 7.228764 16 H 2.144445 2.461086 4.634606 5.927515 6.597596 17 H 4.589958 4.870172 2.205254 1.199383 1.749036 18 B 3.771636 3.971091 1.629078 1.820511 2.522904 19 H 4.038220 4.473923 2.397890 2.561095 3.455566 20 H 4.547379 4.494035 2.416383 2.533756 2.803282 11 12 13 14 15 11 H 0.000000 12 H 3.023371 0.000000 13 H 2.299119 3.822537 0.000000 14 H 4.591968 5.540470 2.447669 0.000000 15 H 6.090446 5.872725 4.279562 2.480796 0.000000 16 H 6.067932 4.653907 4.942507 4.285436 2.483435 17 H 1.732549 2.910157 3.129212 5.552351 6.975522 18 B 2.581090 2.288225 3.113361 5.277841 6.345086 19 H 2.923901 3.259678 2.678559 4.714624 6.031513 20 H 3.470465 2.609917 4.300960 6.443321 7.363593 16 17 18 19 20 16 H 0.000000 17 H 6.698395 0.000000 18 B 5.829708 1.431694 0.000000 19 H 5.921651 1.980532 1.188368 0.000000 20 H 6.578394 2.000398 1.189268 2.092964 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0010947 1.0801875 0.9371040 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.8363636588 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000115 -0.000290 0.000082 Rot= 1.000000 -0.000044 0.000014 0.000093 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.387465010 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15746358D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 9.10D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.15D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.66D-04 3.25D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.15D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.13D-09 4.93D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.01D-12 2.02D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.61D-15 6.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 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 0.000242892 -0.000143258 0.000177857 2 6 -0.000037429 0.000139252 0.000249541 3 6 -0.000023276 -0.000231436 -0.000132587 4 6 0.000198291 -0.000588316 -0.000510627 5 6 0.001070644 -0.000342706 -0.000386411 6 6 0.000436815 -0.001123973 0.000202529 7 1 -0.000016130 -0.000049592 0.000013556 8 6 0.003444305 0.019451726 -0.001007128 9 6 0.013660309 -0.006893350 0.007806940 10 1 -0.001674013 -0.002686965 -0.000031730 11 1 -0.001806694 -0.002427401 -0.000368700 12 1 0.000125741 -0.001286648 0.000428537 13 1 0.000005005 -0.000077334 -0.000023749 14 1 0.000022424 -0.000034594 -0.000010662 15 1 -0.000005208 0.000017218 0.000020569 16 1 0.000029373 -0.000005612 -0.000001575 17 1 0.000395620 -0.004434393 0.000302411 18 5 -0.021914886 0.002659714 -0.009188092 19 1 0.003264492 -0.001093622 0.000932294 20 1 0.002581726 -0.000848711 0.001527027 ------------------------------------------------------------------- Cartesian Forces: Max 0.021914886 RMS 0.004700053 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001567( 1) 3 C 2 -0.001428( 2) 1 -0.001997( 20) 4 C 3 -0.002095( 3) 2 -0.006741( 21) 1 -0.037377( 38) 0 5 C 4 -0.001281( 4) 3 -0.005850( 22) 2 -0.017743( 39) 0 6 C 1 0.002133( 5) 2 0.001920( 23) 3 -0.014114( 40) 0 7 H 6 -0.000013( 6) 1 -0.000033( 24) 2 -0.000088( 41) 0 8 C 5 -0.001777( 7) 6 0.004927( 25) 1 -0.005550( 42) 0 9 C 8 0.017919( 8) 5 -0.018460( 26) 6 0.025555( 43) 0 10 H 9 -0.000086( 9) 8 -0.000934( 27) 5 -0.005531( 44) 0 11 H 9 0.000290( 10) 8 -0.002161( 28) 5 0.005008( 45) 0 12 H 8 -0.000424( 11) 5 0.000194( 29) 6 -0.002405( 46) 0 13 H 4 -0.000010( 12) 5 -0.000046( 30) 6 -0.000137( 47) 0 14 H 3 -0.000011( 13) 4 -0.000046( 31) 5 -0.000062( 48) 0 15 H 2 0.000015( 14) 1 0.000031( 32) 6 -0.000030( 49) 0 16 H 1 -0.000025( 15) 2 0.000033( 33) 3 -0.000010( 50) 0 17 H 9 -0.003188( 16) 2 0.007191( 34) 3 0.006695( 51) 0 18 B 8 -0.011668( 17) 2 -0.017812( 35) 3 -0.034456( 52) 0 19 H 18 -0.001254( 18) 1 0.003233( 36) 2 0.003002( 53) 0 20 H 18 -0.000999( 19) 19 0.002613( 37) 1 0.005072( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.037376542 RMS 0.009865659 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 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.64416 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346572 -0.069170 -0.256159 2 6 0 -2.348563 -0.068963 1.134427 3 6 0 -1.134762 -0.069993 1.814638 4 6 0 0.066055 -0.073647 1.113985 5 6 0 0.085117 -0.084836 -0.285124 6 6 0 -1.144393 -0.078361 -0.953934 7 1 0 -1.156041 -0.079050 -2.038706 8 6 0 1.342504 -0.035532 -1.091341 9 6 0 2.614170 -0.639395 -0.587836 10 1 0 3.193986 -1.196018 -1.317198 11 1 0 2.570317 -1.123021 0.384207 12 1 0 1.169797 -0.237847 -2.142473 13 1 0 0.996274 -0.049183 1.670847 14 1 0 -1.121194 -0.061679 2.898524 15 1 0 -3.283263 -0.064225 1.682024 16 1 0 -3.283376 -0.064291 -0.801446 17 1 0 3.391917 0.227241 -0.322609 18 5 0 2.413891 1.156710 -0.824739 19 1 0 2.263256 1.778440 0.176917 20 1 0 3.019648 1.568370 -1.761853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390588 0.000000 3 C 2.399309 1.391402 0.000000 4 C 2.774542 2.414709 1.390284 0.000000 5 C 2.431912 2.817477 2.428441 1.399283 0.000000 6 C 1.390039 2.410677 2.768602 2.396142 1.399659 7 H 2.143580 3.389836 3.853414 3.381273 2.148386 8 C 3.782584 4.310352 3.818737 2.548379 1.494470 9 C 5.004411 5.283966 4.488941 3.115952 2.606775 10 H 5.752684 6.164460 5.460255 4.117562 3.459041 11 H 5.069169 5.086182 4.108846 2.811599 2.775257 12 H 3.993931 4.810972 4.582346 3.442343 2.156313 13 H 3.858545 3.387635 2.135983 1.084436 2.158077 14 H 3.384322 2.149075 1.084003 2.143429 3.404605 15 H 2.152665 1.083305 2.152598 3.397160 3.900780 16 H 1.083957 2.149768 3.385331 3.858452 3.407896 17 H 5.746523 5.929906 5.014677 3.635339 3.321704 18 B 4.948543 5.293541 4.589559 3.284016 2.693661 19 H 4.985151 5.059505 4.200638 3.022584 2.903371 20 H 5.809042 6.315614 5.721419 4.437383 3.677674 6 7 8 9 10 6 C 0.000000 7 H 1.084835 0.000000 8 C 2.491059 2.672475 0.000000 9 C 3.817799 4.078419 1.495093 0.000000 10 H 4.494736 4.548728 2.196753 1.085350 0.000000 11 H 4.084239 4.565756 2.206219 1.086593 1.813580 12 H 2.606441 2.333561 1.084268 2.159711 2.386737 13 H 3.387150 4.288839 2.783836 2.840350 3.882471 14 H 3.852564 4.937384 4.689299 5.142121 6.138389 15 H 3.394590 4.285922 5.393524 6.345298 7.227105 16 H 2.144457 2.461013 4.635044 5.929369 6.595682 17 H 4.590215 4.870598 2.204561 1.194275 1.747584 18 B 3.768751 3.968027 1.624927 1.822698 2.527132 19 H 4.042105 4.477818 2.397239 2.560061 3.456304 20 H 4.550131 4.497446 2.415553 2.533171 2.805344 11 12 13 14 15 11 H 0.000000 12 H 3.021441 0.000000 13 H 2.299170 3.821925 0.000000 14 H 4.590805 5.539975 2.447656 0.000000 15 H 6.088496 5.872535 4.279579 2.480811 0.000000 16 H 6.065674 4.653947 4.942455 4.285419 2.483470 17 H 1.731422 2.909644 3.128798 5.552237 6.975782 18 B 2.585187 2.286697 3.113160 5.276741 6.342879 19 H 2.925018 3.261998 2.679043 4.716745 6.035283 20 H 3.471463 2.613281 4.300459 6.443815 7.365619 16 17 18 19 20 16 H 0.000000 17 H 6.698791 0.000000 18 B 5.826683 1.439646 0.000000 19 H 5.926042 1.982327 1.188509 0.000000 20 H 6.581494 2.002158 1.189364 2.091671 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9999303 1.0801848 0.9371490 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.8146514988 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000114 -0.000288 0.000082 Rot= 1.000000 -0.000043 0.000014 0.000092 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.387970481 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15942075D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 8.97D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.11D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.65D-04 3.23D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.16D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.11D-09 4.97D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.98D-12 2.00D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.55D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 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 0.000251439 -0.000169618 0.000175223 2 6 -0.000024629 0.000141316 0.000231595 3 6 -0.000002394 -0.000248027 -0.000136266 4 6 0.000203530 -0.000589679 -0.000501632 5 6 0.001055401 -0.000234028 -0.000362169 6 6 0.000471979 -0.001131253 0.000190863 7 1 -0.000013520 -0.000046023 0.000012703 8 6 0.003465575 0.018895210 -0.000887880 9 6 0.013011572 -0.007377223 0.007600350 10 1 -0.001649061 -0.002619107 -0.000035572 11 1 -0.001791293 -0.002360187 -0.000355415 12 1 0.000147405 -0.001187072 0.000422894 13 1 0.000006737 -0.000072599 -0.000026331 14 1 0.000024011 -0.000035699 -0.000011143 15 1 -0.000004011 0.000020640 0.000019205 16 1 0.000030561 -0.000006716 -0.000002319 17 1 0.000519350 -0.004182648 0.000342323 18 5 -0.021199666 0.003055968 -0.008975898 19 1 0.003077258 -0.001042966 0.000850145 20 1 0.002419757 -0.000810288 0.001449326 ------------------------------------------------------------------- Cartesian Forces: Max 0.021199666 RMS 0.004568528 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001569( 1) 3 C 2 -0.001483( 2) 1 -0.002260( 20) 4 C 3 -0.002184( 3) 2 -0.007099( 21) 1 -0.038290( 38) 0 5 C 4 -0.001291( 4) 3 -0.006121( 22) 2 -0.018198( 39) 0 6 C 1 0.002161( 5) 2 0.001876( 23) 3 -0.014711( 40) 0 7 H 6 -0.000013( 6) 1 -0.000028( 24) 2 -0.000082( 41) 0 8 C 5 -0.001850( 7) 6 0.004873( 25) 1 -0.005572( 42) 0 9 C 8 0.017485( 8) 5 -0.018670( 26) 6 0.026024( 43) 0 10 H 9 -0.000093( 9) 8 -0.000940( 27) 5 -0.005404( 44) 0 11 H 9 0.000281( 10) 8 -0.002170( 28) 5 0.004886( 45) 0 12 H 8 -0.000423( 11) 5 0.000234( 29) 6 -0.002218( 46) 0 13 H 4 -0.000009( 12) 5 -0.000052( 30) 6 -0.000129( 47) 0 14 H 3 -0.000011( 13) 4 -0.000049( 31) 5 -0.000064( 48) 0 15 H 2 0.000013( 14) 1 0.000030( 32) 6 -0.000036( 49) 0 16 H 1 -0.000025( 15) 2 0.000036( 33) 3 -0.000012( 50) 0 17 H 9 -0.002910( 16) 2 0.007066( 34) 3 0.006580( 51) 0 18 B 8 -0.011045( 17) 2 -0.017902( 35) 3 -0.034765( 52) 0 19 H 18 -0.001209( 18) 1 0.003041( 36) 2 0.002800( 53) 0 20 H 18 -0.000958( 19) 19 0.002468( 37) 1 0.004760( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.038290290 RMS 0.009982084 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 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.68330 # 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 -2.346537 -0.069196 -0.256135 2 6 0 -2.348565 -0.068943 1.134458 3 6 0 -1.134761 -0.070029 1.814619 4 6 0 0.066084 -0.073728 1.113916 5 6 0 0.085263 -0.084861 -0.285172 6 6 0 -1.144326 -0.078518 -0.953909 7 1 0 -1.156061 -0.079124 -2.038686 8 6 0 1.342985 -0.032956 -1.091456 9 6 0 2.615927 -0.640445 -0.586798 10 1 0 3.191294 -1.200283 -1.317263 11 1 0 2.567380 -1.126859 0.383638 12 1 0 1.170055 -0.239723 -2.141786 13 1 0 0.996287 -0.049298 1.670802 14 1 0 -1.121153 -0.061739 2.898506 15 1 0 -3.283269 -0.064188 1.682055 16 1 0 -3.283324 -0.064303 -0.801450 17 1 0 3.392840 0.220523 -0.322023 18 5 0 2.410748 1.157200 -0.826077 19 1 0 2.268172 1.776770 0.178259 20 1 0 3.023506 1.567071 -1.759536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390595 0.000000 3 C 2.399255 1.391381 0.000000 4 C 2.774490 2.414741 1.390333 0.000000 5 C 2.432023 2.817645 2.428539 1.399264 0.000000 6 C 1.390067 2.410718 2.768557 2.396041 1.399691 7 H 2.143553 3.389840 3.853375 3.381208 2.148425 8 C 3.783073 4.310862 3.819145 2.548686 1.494876 9 C 5.006167 5.285406 4.489971 3.116937 2.608432 10 H 5.750906 6.162865 5.459021 4.116636 3.457862 11 H 5.067005 5.084234 4.107364 2.810493 2.773802 12 H 3.993892 4.810783 4.581933 3.441787 2.155869 13 H 3.858490 3.387637 2.135995 1.084434 2.158023 14 H 3.384284 2.149059 1.084004 2.143463 3.404670 15 H 2.152689 1.083308 2.152602 3.397210 3.900950 16 H 1.083958 2.149776 3.385288 3.858400 3.407982 17 H 5.747062 5.930334 5.014861 3.635356 3.321850 18 B 4.945769 5.291331 4.588027 3.282713 2.691314 19 H 4.989171 5.063125 4.203367 3.024730 2.906120 20 H 5.811621 6.317507 5.722400 4.437938 3.679117 6 7 8 9 10 6 C 0.000000 7 H 1.084841 0.000000 8 C 2.491528 2.672940 0.000000 9 C 3.819690 4.080558 1.498033 0.000000 10 H 4.493104 4.547191 2.197700 1.085377 0.000000 11 H 4.082256 4.563926 2.207186 1.086601 1.813208 12 H 2.606415 2.333932 1.084366 2.160813 2.384936 13 H 3.387061 4.288798 2.783978 2.840677 3.882184 14 H 3.852520 4.937346 4.689626 5.142763 6.137278 15 H 3.394641 4.285924 5.394030 6.346675 7.225412 16 H 2.144472 2.460939 4.635496 5.931204 6.593724 17 H 4.590706 4.871265 2.204129 1.189524 1.746371 18 B 3.765885 3.964977 1.620807 1.825070 2.531450 19 H 4.045867 4.481580 2.396510 2.559136 3.457107 20 H 4.552782 4.500740 2.414657 2.532698 2.807491 11 12 13 14 15 11 H 0.000000 12 H 3.019486 0.000000 13 H 2.299187 3.821293 0.000000 14 H 4.589588 5.539481 2.447645 0.000000 15 H 6.086481 5.872365 4.279596 2.480827 0.000000 16 H 6.063349 4.654016 4.942401 4.285401 2.483505 17 H 1.730544 2.909319 3.128518 5.552262 6.976233 18 B 2.589376 2.285126 3.112995 5.275666 6.340689 19 H 2.926221 3.264156 2.679534 4.718833 6.038959 20 H 3.472536 2.616467 4.299940 6.444267 7.367562 16 17 18 19 20 16 H 0.000000 17 H 6.699414 0.000000 18 B 5.823670 1.447735 0.000000 19 H 5.930303 1.984204 1.188649 0.000000 20 H 6.584483 2.004006 1.189459 2.090348 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9986445 1.0801771 0.9371972 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.7908735175 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.19D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000112 -0.000285 0.000081 Rot= 1.000000 -0.000043 0.000014 0.000091 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.388458443 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16122746D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 8.90D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.06D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.64D-04 3.22D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.18D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.10D-09 5.00D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.94D-12 1.98D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.48D-15 6.68D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 343 with 63 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 0.000261711 -0.000196473 0.000170937 2 6 -0.000011042 0.000142892 0.000213483 3 6 0.000018641 -0.000264963 -0.000139699 4 6 0.000209138 -0.000588724 -0.000490797 5 6 0.001041347 -0.000124051 -0.000339586 6 6 0.000505501 -0.001135399 0.000178917 7 1 -0.000010607 -0.000042798 0.000011832 8 6 0.003465930 0.018287946 -0.000768422 9 6 0.012360633 -0.007799511 0.007386457 10 1 -0.001620982 -0.002548919 -0.000038379 11 1 -0.001771829 -0.002290508 -0.000341470 12 1 0.000167358 -0.001086457 0.000414908 13 1 0.000008428 -0.000067748 -0.000028469 14 1 0.000025541 -0.000036868 -0.000011578 15 1 -0.000002762 0.000024064 0.000017783 16 1 0.000031807 -0.000008025 -0.000003109 17 1 0.000621220 -0.003959329 0.000375881 18 5 -0.020439671 0.003450619 -0.008744528 19 1 0.002884739 -0.000987052 0.000769478 20 1 0.002254898 -0.000768696 0.001366361 ------------------------------------------------------------------- Cartesian Forces: Max 0.020439671 RMS 0.004430488 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001567( 1) 3 C 2 -0.001537( 2) 1 -0.002525( 20) 4 C 3 -0.002270( 3) 2 -0.007453( 21) 1 -0.039094( 38) 0 5 C 4 -0.001298( 4) 3 -0.006388( 22) 2 -0.018601( 39) 0 6 C 1 0.002184( 5) 2 0.001827( 23) 3 -0.015260( 40) 0 7 H 6 -0.000012( 6) 1 -0.000022( 24) 2 -0.000076( 41) 0 8 C 5 -0.001926( 7) 6 0.004807( 25) 1 -0.005587( 42) 0 9 C 8 0.017018( 8) 5 -0.018845( 26) 6 0.026428( 43) 0 10 H 9 -0.000098( 9) 8 -0.000941( 27) 5 -0.005271( 44) 0 11 H 9 0.000273( 10) 8 -0.002172( 28) 5 0.004757( 45) 0 12 H 8 -0.000419( 11) 5 0.000272( 29) 6 -0.002030( 46) 0 13 H 4 -0.000009( 12) 5 -0.000058( 30) 6 -0.000120( 47) 0 14 H 3 -0.000012( 13) 4 -0.000052( 31) 5 -0.000066( 48) 0 15 H 2 0.000011( 14) 1 0.000028( 32) 6 -0.000042( 49) 0 16 H 1 -0.000026( 15) 2 0.000038( 33) 3 -0.000014( 50) 0 17 H 9 -0.002668( 16) 2 0.006937( 34) 3 0.006467( 51) 0 18 B 8 -0.010389( 17) 2 -0.017961( 35) 3 -0.035008( 52) 0 19 H 18 -0.001159( 18) 1 0.002847( 36) 2 0.002593( 53) 0 20 H 18 -0.000912( 19) 19 0.002318( 37) 1 0.004441( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.039093559 RMS 0.010079957 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 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.72245 # 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 -2.346498 -0.069226 -0.256111 2 6 0 -2.348566 -0.068923 1.134488 3 6 0 -1.134757 -0.070068 1.814599 4 6 0 0.066114 -0.073813 1.113846 5 6 0 0.085411 -0.084871 -0.285220 6 6 0 -1.144251 -0.078682 -0.953884 7 1 0 -1.156076 -0.079194 -2.038667 8 6 0 1.343483 -0.030374 -1.091557 9 6 0 2.617657 -0.641591 -0.585752 10 1 0 3.188551 -1.204587 -1.317333 11 1 0 2.564369 -1.130720 0.383073 12 1 0 1.170356 -0.241497 -2.141088 13 1 0 0.996303 -0.049410 1.670752 14 1 0 -1.121108 -0.061803 2.898485 15 1 0 -3.283273 -0.064144 1.682084 16 1 0 -3.283269 -0.064318 -0.801456 17 1 0 3.393957 0.213914 -0.321363 18 5 0 2.407608 1.157769 -0.827427 19 1 0 2.272941 1.775138 0.179516 20 1 0 3.027227 1.565796 -1.757277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390600 0.000000 3 C 2.399199 1.391361 0.000000 4 C 2.774437 2.414773 1.390381 0.000000 5 C 2.432134 2.817812 2.428634 1.399243 0.000000 6 C 1.390099 2.410760 2.768512 2.395937 1.399721 7 H 2.143527 3.389844 3.853335 3.381141 2.148465 8 C 3.783575 4.311378 3.819553 2.548992 1.495290 9 C 5.007904 5.286827 4.490983 3.117912 2.610082 10 H 5.749087 6.161235 5.457758 4.115689 3.456660 11 H 5.064774 5.082220 4.105823 2.809334 2.772300 12 H 3.993881 4.810612 4.581527 3.441231 2.155432 13 H 3.858433 3.387640 2.136008 1.084430 2.157963 14 H 3.384245 2.149044 1.084004 2.143497 3.404732 15 H 2.152712 1.083311 2.152607 3.397261 3.901121 16 H 1.083958 2.149784 3.385245 3.858347 3.408068 17 H 5.747804 5.930941 5.015200 3.635540 3.322206 18 B 4.943020 5.289146 4.586527 3.281452 2.689004 19 H 4.993062 5.066641 4.206029 3.026826 2.908762 20 H 5.814097 6.319316 5.723326 4.438452 3.680480 6 7 8 9 10 6 C 0.000000 7 H 1.084847 0.000000 8 C 2.492008 2.673424 0.000000 9 C 3.821562 4.082685 1.500981 0.000000 10 H 4.491428 4.545615 2.198642 1.085400 0.000000 11 H 4.080208 4.562043 2.208134 1.086604 1.812854 12 H 2.606409 2.334335 1.084464 2.161903 2.383112 13 H 3.386966 4.288753 2.784106 2.841000 3.881886 14 H 3.852476 4.937306 4.689950 5.143387 6.136143 15 H 3.394694 4.285927 5.394542 6.348031 7.223684 16 H 2.144490 2.460865 4.635962 5.933018 6.591722 17 H 4.591408 4.872151 2.203933 1.185088 1.745364 18 B 3.763044 3.961947 1.616729 1.827628 2.535864 19 H 4.049499 4.485203 2.395703 2.558328 3.457984 20 H 4.555324 4.503910 2.413698 2.532346 2.809732 11 12 13 14 15 11 H 0.000000 12 H 3.017512 0.000000 13 H 2.299170 3.820643 0.000000 14 H 4.588314 5.538989 2.447634 0.000000 15 H 6.084400 5.872215 4.279616 2.480845 0.000000 16 H 6.060956 4.654115 4.942344 4.285384 2.483540 17 H 1.729881 2.909158 3.128355 5.552410 6.976856 18 B 2.593659 2.283515 3.112870 5.274620 6.338520 19 H 2.927521 3.266146 2.680031 4.720881 6.042531 20 H 3.473692 2.619463 4.299410 6.444679 7.369418 16 17 18 19 20 16 H 0.000000 17 H 6.700243 0.000000 18 B 5.820675 1.455970 0.000000 19 H 5.934423 1.986196 1.188786 0.000000 20 H 6.587353 2.005972 1.189552 2.089004 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9972325 1.0801645 0.9372487 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.7650752543 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.19D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000110 -0.000283 0.000080 Rot= 1.000000 -0.000042 0.000014 0.000091 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.388928734 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16274259D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 8.93D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.00D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.64D-04 3.21D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.19D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.09D-09 5.04D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.90D-12 1.96D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.41D-15 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 344 with 63 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 0.000273676 -0.000223656 0.000165006 2 6 0.000003309 0.000143932 0.000195295 3 6 0.000039696 -0.000282120 -0.000142854 4 6 0.000215196 -0.000585350 -0.000478215 5 6 0.001028409 -0.000013858 -0.000318714 6 6 0.000537160 -0.001136258 0.000166741 7 1 -0.000007426 -0.000039975 0.000010945 8 6 0.003446237 0.017636213 -0.000649734 9 6 0.011710079 -0.008162445 0.007166374 10 1 -0.001590475 -0.002477262 -0.000040141 11 1 -0.001748881 -0.002219337 -0.000327280 12 1 0.000185337 -0.000985947 0.000404743 13 1 0.000010064 -0.000062859 -0.000030146 14 1 0.000027002 -0.000038104 -0.000011966 15 1 -0.000001466 0.000027452 0.000016304 16 1 0.000033114 -0.000009555 -0.000003944 17 1 0.000704111 -0.003761118 0.000404041 18 5 -0.019643421 0.003841044 -0.008496677 19 1 0.002689210 -0.000926396 0.000691090 20 1 0.002089069 -0.000724402 0.001279131 ------------------------------------------------------------------- Cartesian Forces: Max 0.019643421 RMS 0.004287170 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001563( 1) 3 C 2 -0.001590( 2) 1 -0.002787( 20) 4 C 3 -0.002354( 3) 2 -0.007800( 21) 1 -0.039785( 38) 0 5 C 4 -0.001301( 4) 3 -0.006647( 22) 2 -0.018952( 39) 0 6 C 1 0.002201( 5) 2 0.001772( 23) 3 -0.015760( 40) 0 7 H 6 -0.000011( 6) 1 -0.000015( 24) 2 -0.000071( 41) 0 8 C 5 -0.002005( 7) 6 0.004729( 25) 1 -0.005598( 42) 0 9 C 8 0.016523( 8) 5 -0.018985( 26) 6 0.026769( 43) 0 10 H 9 -0.000104( 9) 8 -0.000937( 27) 5 -0.005133( 44) 0 11 H 9 0.000266( 10) 8 -0.002169( 28) 5 0.004624( 45) 0 12 H 8 -0.000413( 11) 5 0.000306( 29) 6 -0.001841( 46) 0 13 H 4 -0.000008( 12) 5 -0.000063( 30) 6 -0.000111( 47) 0 14 H 3 -0.000012( 13) 4 -0.000055( 31) 5 -0.000068( 48) 0 15 H 2 0.000010( 14) 1 0.000027( 32) 6 -0.000048( 49) 0 16 H 1 -0.000027( 15) 2 0.000041( 33) 3 -0.000017( 50) 0 17 H 9 -0.002458( 16) 2 0.006807( 34) 3 0.006357( 51) 0 18 B 8 -0.009707( 17) 2 -0.017991( 35) 3 -0.035186( 52) 0 19 H 18 -0.001103( 18) 1 0.002654( 36) 2 0.002384( 53) 0 20 H 18 -0.000861( 19) 19 0.002164( 37) 1 0.004118( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.039785150 RMS 0.010159164 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 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.76160 # 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 -2.346456 -0.069261 -0.256087 2 6 0 -2.348564 -0.068901 1.134515 3 6 0 -1.134749 -0.070111 1.814577 4 6 0 0.066147 -0.073900 1.113776 5 6 0 0.085564 -0.084865 -0.285266 6 6 0 -1.144168 -0.078851 -0.953860 7 1 0 -1.156087 -0.079263 -2.038648 8 6 0 1.343996 -0.027791 -1.091645 9 6 0 2.619357 -0.642832 -0.584699 10 1 0 3.185756 -1.208931 -1.317409 11 1 0 2.561283 -1.134606 0.382510 12 1 0 1.170699 -0.243162 -2.140383 13 1 0 0.996322 -0.049518 1.670697 14 1 0 -1.121059 -0.061872 2.898464 15 1 0 -3.283274 -0.064092 1.682111 16 1 0 -3.283209 -0.064336 -0.801464 17 1 0 3.395252 0.207380 -0.320630 18 5 0 2.404477 1.158424 -0.828789 19 1 0 2.277548 1.773553 0.180684 20 1 0 3.030799 1.564552 -1.755088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390604 0.000000 3 C 2.399142 1.391342 0.000000 4 C 2.774383 2.414805 1.390427 0.000000 5 C 2.432245 2.817980 2.428728 1.399219 0.000000 6 C 1.390135 2.410804 2.768467 2.395831 1.399748 7 H 2.143503 3.389849 3.853295 3.381074 2.148506 8 C 3.784087 4.311899 3.819959 2.549295 1.495712 9 C 5.009618 5.288226 4.491976 3.118876 2.611723 10 H 5.747228 6.159570 5.456465 4.114720 3.455436 11 H 5.062476 5.080141 4.104220 2.808123 2.770752 12 H 3.993895 4.810462 4.581130 3.440674 2.155003 13 H 3.858374 3.387644 2.136022 1.084427 2.157897 14 H 3.384205 2.149030 1.084005 2.143528 3.404791 15 H 2.152735 1.083313 2.152613 3.397311 3.901291 16 H 1.083959 2.149790 3.385201 3.858292 3.408154 17 H 5.748731 5.931711 5.015677 3.635874 3.322753 18 B 4.940300 5.286993 4.585063 3.280239 2.686735 19 H 4.996814 5.070044 4.208619 3.028867 2.911292 20 H 5.816462 6.321038 5.724197 4.438927 3.681761 6 7 8 9 10 6 C 0.000000 7 H 1.084854 0.000000 8 C 2.492499 2.673925 0.000000 9 C 3.823412 4.084795 1.503934 0.000000 10 H 4.489710 4.544000 2.199578 1.085421 0.000000 11 H 4.078097 4.560108 2.209063 1.086603 1.812516 12 H 2.606424 2.334769 1.084559 2.162984 2.381270 13 H 3.386865 4.288705 2.784220 2.841316 3.881577 14 H 3.852430 4.937267 4.690269 5.143992 6.134981 15 H 3.394751 4.285931 5.395059 6.349364 7.221920 16 H 2.144511 2.460792 4.636438 5.934807 6.589674 17 H 4.592303 4.873236 2.203956 1.180934 1.744532 18 B 3.760237 3.958945 1.612706 1.830376 2.540377 19 H 4.052991 4.488676 2.394824 2.557648 3.458950 20 H 4.557751 4.506944 2.412679 2.532122 2.812078 11 12 13 14 15 11 H 0.000000 12 H 3.015524 0.000000 13 H 2.299119 3.819979 0.000000 14 H 4.586985 5.538502 2.447625 0.000000 15 H 6.082254 5.872087 4.279636 2.480865 0.000000 16 H 6.058494 4.654243 4.942285 4.285366 2.483576 17 H 1.729404 2.909145 3.128297 5.552669 6.977634 18 B 2.598042 2.281871 3.112789 5.273608 6.336378 19 H 2.928930 3.267967 2.680534 4.722885 6.045988 20 H 3.474943 2.622262 4.298875 6.445055 7.371183 16 17 18 19 20 16 H 0.000000 17 H 6.701258 0.000000 18 B 5.817703 1.464358 0.000000 19 H 5.938390 1.988335 1.188920 0.000000 20 H 6.590097 2.008086 1.189643 2.087650 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9956893 1.0801471 0.9373040 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.7372856056 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.19D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000107 -0.000282 0.000079 Rot= 1.000000 -0.000042 0.000014 0.000090 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.389381290 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16384173D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 8.96D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 3.94D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.63D-04 3.19D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.20D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.08D-09 5.07D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.86D-12 1.94D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.34D-15 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 344 with 63 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 0.000287242 -0.000250993 0.000157519 2 6 0.000018446 0.000144390 0.000177149 3 6 0.000060709 -0.000299371 -0.000145748 4 6 0.000221709 -0.000579472 -0.000463970 5 6 0.001016444 0.000095507 -0.000299429 6 6 0.000566811 -0.001133700 0.000154365 7 1 -0.000004022 -0.000037601 0.000010006 8 6 0.003408024 0.016946440 -0.000532625 9 6 0.011061879 -0.008468866 0.006941052 10 1 -0.001558144 -0.002404817 -0.000040874 11 1 -0.001722958 -0.002147465 -0.000313212 12 1 0.000201141 -0.000886610 0.000392593 13 1 0.000011599 -0.000058005 -0.000031383 14 1 0.000028377 -0.000039412 -0.000012351 15 1 -0.000000130 0.000030764 0.000014763 16 1 0.000034451 -0.000011321 -0.000004850 17 1 0.000770692 -0.003584517 0.000427646 18 5 -0.018819127 0.004224432 -0.008234935 19 1 0.002492823 -0.000861535 0.000615627 20 1 0.001924034 -0.000677848 0.001188656 ------------------------------------------------------------------- Cartesian Forces: Max 0.018819127 RMS 0.004139812 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001556( 1) 3 C 2 -0.001640( 2) 1 -0.003046( 20) 4 C 3 -0.002434( 3) 2 -0.008139( 21) 1 -0.040365( 38) 0 5 C 4 -0.001301( 4) 3 -0.006899( 22) 2 -0.019250( 39) 0 6 C 1 0.002213( 5) 2 0.001713( 23) 3 -0.016207( 40) 0 7 H 6 -0.000010( 6) 1 -0.000008( 24) 2 -0.000067( 41) 0 8 C 5 -0.002085( 7) 6 0.004640( 25) 1 -0.005603( 42) 0 9 C 8 0.016003( 8) 5 -0.019090( 26) 6 0.027046( 43) 0 10 H 9 -0.000109( 9) 8 -0.000931( 27) 5 -0.004994( 44) 0 11 H 9 0.000258( 10) 8 -0.002160( 28) 5 0.004488( 45) 0 12 H 8 -0.000405( 11) 5 0.000336( 29) 6 -0.001655( 46) 0 13 H 4 -0.000007( 12) 5 -0.000067( 30) 6 -0.000103( 47) 0 14 H 3 -0.000012( 13) 4 -0.000058( 31) 5 -0.000070( 48) 0 15 H 2 0.000008( 14) 1 0.000026( 32) 6 -0.000054( 49) 0 16 H 1 -0.000027( 15) 2 0.000044( 33) 3 -0.000020( 50) 0 17 H 9 -0.002276( 16) 2 0.006674( 34) 3 0.006249( 51) 0 18 B 8 -0.009004( 17) 2 -0.017993( 35) 3 -0.035299( 52) 0 19 H 18 -0.001042( 18) 1 0.002464( 36) 2 0.002173( 53) 0 20 H 18 -0.000806( 19) 19 0.002008( 37) 1 0.003796( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.040364697 RMS 0.010219618 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 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.80074 # 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 -2.346410 -0.069303 -0.256063 2 6 0 -2.348560 -0.068879 1.134541 3 6 0 -1.134738 -0.070159 1.814554 4 6 0 0.066182 -0.073989 1.113705 5 6 0 0.085721 -0.084842 -0.285311 6 6 0 -1.144078 -0.079027 -0.953837 7 1 0 -1.156091 -0.079331 -2.038630 8 6 0 1.344522 -0.025213 -1.091718 9 6 0 2.621027 -0.644167 -0.583638 10 1 0 3.182909 -1.213317 -1.317489 11 1 0 2.558122 -1.138517 0.381949 12 1 0 1.171083 -0.244714 -2.139673 13 1 0 0.996345 -0.049621 1.670638 14 1 0 -1.121005 -0.061946 2.898441 15 1 0 -3.283273 -0.064032 1.682137 16 1 0 -3.283144 -0.064359 -0.801474 17 1 0 3.396710 0.200890 -0.319828 18 5 0 2.401360 1.159170 -0.830161 19 1 0 2.281980 1.772027 0.181764 20 1 0 3.034213 1.563346 -1.752979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390606 0.000000 3 C 2.399084 1.391324 0.000000 4 C 2.774327 2.414837 1.390472 0.000000 5 C 2.432357 2.818148 2.428821 1.399194 0.000000 6 C 1.390175 2.410851 2.768421 2.395722 1.399774 7 H 2.143480 3.389854 3.853254 3.381005 2.148547 8 C 3.784606 4.312423 3.820362 2.549593 1.496138 9 C 5.011308 5.289602 4.492948 3.119825 2.613354 10 H 5.745325 6.157868 5.455142 4.113728 3.454189 11 H 5.060110 5.077996 4.102555 2.806858 2.769157 12 H 3.993935 4.810331 4.580742 3.440120 2.154583 13 H 3.858313 3.387648 2.136036 1.084422 2.157826 14 H 3.384164 2.149018 1.084005 2.143558 3.404848 15 H 2.152756 1.083316 2.152620 3.397361 3.901462 16 H 1.083959 2.149796 3.385156 3.858236 3.408239 17 H 5.749826 5.932629 5.016281 3.636343 3.323474 18 B 4.937617 5.284875 4.583640 3.279078 2.684513 19 H 5.000419 5.073325 4.211130 3.030850 2.913704 20 H 5.818712 6.322672 5.725014 4.439364 3.682958 6 7 8 9 10 6 C 0.000000 7 H 1.084860 0.000000 8 C 2.492998 2.674441 0.000000 9 C 3.825238 4.086888 1.506889 0.000000 10 H 4.487947 4.542344 2.200507 1.085440 0.000000 11 H 4.075920 4.558120 2.209970 1.086600 1.812193 12 H 2.606460 2.335230 1.084653 2.164057 2.379416 13 H 3.386760 4.288652 2.784319 2.841626 3.881257 14 H 3.852384 4.937226 4.690580 5.144576 6.133791 15 H 3.394810 4.285936 5.395578 6.350673 7.220119 16 H 2.144535 2.460718 4.636924 5.936569 6.587580 17 H 4.593373 4.874505 2.204180 1.177031 1.743852 18 B 3.757468 3.955975 1.608752 1.833317 2.544995 19 H 4.056336 4.491994 2.393878 2.557105 3.460016 20 H 4.560059 4.509837 2.411605 2.532034 2.814537 11 12 13 14 15 11 H 0.000000 12 H 3.013526 0.000000 13 H 2.299035 3.819302 0.000000 14 H 4.585598 5.538020 2.447616 0.000000 15 H 6.080041 5.871982 4.279658 2.480887 0.000000 16 H 6.055963 4.654400 4.942224 4.285349 2.483611 17 H 1.729084 2.909263 3.128332 5.553025 6.978554 18 B 2.602528 2.280196 3.112754 5.272633 6.334266 19 H 2.930460 3.269618 2.681046 4.724839 6.049321 20 H 3.476298 2.624855 4.298340 6.445395 7.372857 16 17 18 19 20 16 H 0.000000 17 H 6.702446 0.000000 18 B 5.814760 1.472909 0.000000 19 H 5.942195 1.990650 1.189048 0.000000 20 H 6.592707 2.010376 1.189729 2.086296 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9940093 1.0801248 0.9373634 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.7075199371 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.19D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000103 -0.000280 0.000078 Rot= 1.000000 -0.000041 0.000013 0.000089 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.389816143 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16444478D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 8.97D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 3.87D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.62D-04 3.17D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.21D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.07D-09 5.10D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.83D-12 1.92D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.27D-15 6.65D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 344 with 63 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 0.000302338 -0.000278326 0.000148433 2 6 0.000034240 0.000144215 0.000158980 3 6 0.000081434 -0.000316574 -0.000148283 4 6 0.000228839 -0.000571014 -0.000448271 5 6 0.001005211 0.000203057 -0.000281776 6 6 0.000594313 -0.001127622 0.000141817 7 1 -0.000000428 -0.000035707 0.000009122 8 6 0.003353285 0.016225154 -0.000417796 9 6 0.010417600 -0.008721873 0.006711283 10 1 -0.001524466 -0.002332118 -0.000040629 11 1 -0.001694495 -0.002075562 -0.000299496 12 1 0.000214642 -0.000789416 0.000378759 13 1 0.000013120 -0.000053245 -0.000032113 14 1 0.000029664 -0.000040791 -0.000012614 15 1 0.000001242 0.000033957 0.000013182 16 1 0.000035902 -0.000013334 -0.000005765 17 1 0.000823305 -0.003426142 0.000447403 18 5 -0.017974721 0.004597844 -0.007961833 19 1 0.002297597 -0.000793033 0.000543596 20 1 0.001761381 -0.000629470 0.001096000 ------------------------------------------------------------------- Cartesian Forces: Max 0.017974721 RMS 0.003989641 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001546( 1) 3 C 2 -0.001688( 2) 1 -0.003299( 20) 4 C 3 -0.002510( 3) 2 -0.008467( 21) 1 -0.040833( 38) 0 5 C 4 -0.001297( 4) 3 -0.007142( 22) 2 -0.019495( 39) 0 6 C 1 0.002218( 5) 2 0.001650( 23) 3 -0.016601( 40) 0 7 H 6 -0.000009( 6) 1 -0.000001( 24) 2 -0.000064( 41) 0 8 C 5 -0.002167( 7) 6 0.004540( 25) 1 -0.005603( 42) 0 9 C 8 0.015461( 8) 5 -0.019161( 26) 6 0.027260( 43) 0 10 H 9 -0.000114( 9) 8 -0.000921( 27) 5 -0.004853( 44) 0 11 H 9 0.000249( 10) 8 -0.002145( 28) 5 0.004351( 45) 0 12 H 8 -0.000394( 11) 5 0.000363( 29) 6 -0.001473( 46) 0 13 H 4 -0.000006( 12) 5 -0.000069( 30) 6 -0.000094( 47) 0 14 H 3 -0.000013( 13) 4 -0.000061( 31) 5 -0.000073( 48) 0 15 H 2 0.000006( 14) 1 0.000024( 32) 6 -0.000060( 49) 0 16 H 1 -0.000028( 15) 2 0.000047( 33) 3 -0.000023( 50) 0 17 H 9 -0.002117( 16) 2 0.006540( 34) 3 0.006142( 51) 0 18 B 8 -0.008288( 17) 2 -0.017967( 35) 3 -0.035348( 52) 0 19 H 18 -0.000977( 18) 1 0.002278( 36) 2 0.001964( 53) 0 20 H 18 -0.000748( 19) 19 0.001852( 37) 1 0.003476( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.040832716 RMS 0.010261314 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 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.83989 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346360 -0.069350 -0.256040 2 6 0 -2.348553 -0.068856 1.134566 3 6 0 -1.134723 -0.070212 1.814530 4 6 0 0.066220 -0.074081 1.113634 5 6 0 0.085883 -0.084800 -0.285355 6 6 0 -1.143980 -0.079209 -0.953815 7 1 0 -1.156088 -0.079399 -2.038613 8 6 0 1.345061 -0.022644 -1.091776 9 6 0 2.622662 -0.645595 -0.582570 10 1 0 3.180007 -1.217749 -1.317570 11 1 0 2.554884 -1.142455 0.381392 12 1 0 1.171507 -0.246147 -2.138961 13 1 0 0.996372 -0.049719 1.670576 14 1 0 -1.120947 -0.062026 2.898416 15 1 0 -3.283269 -0.063964 1.682161 16 1 0 -3.283073 -0.064387 -0.801486 17 1 0 3.398320 0.194417 -0.318956 18 5 0 2.398263 1.160012 -0.831542 19 1 0 2.286226 1.770571 0.182753 20 1 0 3.037461 1.562183 -1.750961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390607 0.000000 3 C 2.399026 1.391307 0.000000 4 C 2.774269 2.414869 1.390516 0.000000 5 C 2.432469 2.818317 2.428911 1.399168 0.000000 6 C 1.390218 2.410900 2.768375 2.395611 1.399797 7 H 2.143459 3.389860 3.853214 3.380936 2.148589 8 C 3.785132 4.312947 3.820760 2.549885 1.496565 9 C 5.012969 5.290951 4.493896 3.120759 2.614971 10 H 5.743379 6.156127 5.453787 4.112712 3.452918 11 H 5.057674 5.075784 4.100828 2.805539 2.767517 12 H 3.994000 4.810222 4.580365 3.439570 2.154174 13 H 3.858250 3.387653 2.136050 1.084418 2.157751 14 H 3.384122 2.149007 1.084005 2.143585 3.404902 15 H 2.152777 1.083319 2.152629 3.397411 3.901633 16 H 1.083959 2.149801 3.385112 3.858178 3.408324 17 H 5.751076 5.933682 5.016998 3.636935 3.324354 18 B 4.934975 5.282798 4.582263 3.277975 2.682345 19 H 5.003868 5.076476 4.213558 3.032772 2.915996 20 H 5.820843 6.324215 5.725780 4.439768 3.684069 6 7 8 9 10 6 C 0.000000 7 H 1.084866 0.000000 8 C 2.493503 2.674970 0.000000 9 C 3.827036 4.088960 1.509842 0.000000 10 H 4.486140 4.540646 2.201428 1.085458 0.000000 11 H 4.073679 4.556076 2.210853 1.086594 1.811883 12 H 2.606515 2.335717 1.084745 2.165124 2.377555 13 H 3.386651 4.288595 2.784404 2.841928 3.880925 14 H 3.852338 4.937185 4.690882 5.145136 6.132572 15 H 3.394873 4.285942 5.396098 6.351955 7.218279 16 H 2.144561 2.460645 4.637417 5.938302 6.585438 17 H 4.594606 4.875943 2.204595 1.173353 1.743302 18 B 3.754744 3.953045 1.604878 1.836453 2.549724 19 H 4.059530 4.495150 2.392872 2.556710 3.461195 20 H 4.562242 4.512580 2.410481 2.532090 2.817120 11 12 13 14 15 11 H 0.000000 12 H 3.011524 0.000000 13 H 2.298919 3.818616 0.000000 14 H 4.584155 5.537546 2.447607 0.000000 15 H 6.077761 5.871899 4.279680 2.480911 0.000000 16 H 6.053360 4.654585 4.942161 4.285332 2.483647 17 H 1.728900 2.909503 3.128449 5.553469 6.979603 18 B 2.607123 2.278499 3.112770 5.271698 6.332189 19 H 2.932125 3.271101 2.681566 4.726739 6.052522 20 H 3.477768 2.627238 4.297812 6.445705 7.374436 16 17 18 19 20 16 H 0.000000 17 H 6.703792 0.000000 18 B 5.811853 1.481632 0.000000 19 H 5.945829 1.993170 1.189171 0.000000 20 H 6.595178 2.012869 1.189810 2.084953 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9921868 1.0800978 0.9374271 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.6757834729 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.19D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000099 -0.000279 0.000076 Rot= 1.000000 -0.000041 0.000013 0.000089 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.390233424 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16452541D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 8.99D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 3.80D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.61D-04 3.15D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.22D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.06D-09 5.14D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.80D-12 1.89D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.21D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 344 with 63 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 0.000318829 -0.000305483 0.000137917 2 6 0.000050712 0.000143361 0.000140886 3 6 0.000101846 -0.000333587 -0.000150444 4 6 0.000236571 -0.000559929 -0.000431199 5 6 0.000994495 0.000307843 -0.000265477 6 6 0.000619639 -0.001117956 0.000129153 7 1 0.000003307 -0.000034317 0.000008208 8 6 0.003284491 0.015479052 -0.000305765 9 6 0.009778655 -0.008924725 0.006477900 10 1 -0.001489836 -0.002259540 -0.000039463 11 1 -0.001663855 -0.002004104 -0.000286378 12 1 0.000225759 -0.000695260 0.000363478 13 1 0.000014546 -0.000048640 -0.000032403 14 1 0.000030845 -0.000042244 -0.000012850 15 1 0.000002644 0.000036991 0.000011547 16 1 0.000037392 -0.000015602 -0.000006737 17 1 0.000863853 -0.003282894 0.000463849 18 5 -0.017117838 0.004958192 -0.007679799 19 1 0.002105401 -0.000721481 0.000475369 20 1 0.001602544 -0.000579675 0.001002209 ------------------------------------------------------------------- Cartesian Forces: Max 0.017117838 RMS 0.003837883 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001534( 1) 3 C 2 -0.001734( 2) 1 -0.003545( 20) 4 C 3 -0.002582( 3) 2 -0.008784( 21) 1 -0.041190( 38) 0 5 C 4 -0.001290( 4) 3 -0.007376( 22) 2 -0.019687( 39) 0 6 C 1 0.002218( 5) 2 0.001584( 23) 3 -0.016941( 40) 0 7 H 6 -0.000008( 6) 1 0.000007( 24) 2 -0.000061( 41) 0 8 C 5 -0.002250( 7) 6 0.004431( 25) 1 -0.005600( 42) 0 9 C 8 0.014901( 8) 5 -0.019198( 26) 6 0.027412( 43) 0 10 H 9 -0.000119( 9) 8 -0.000909( 27) 5 -0.004711( 44) 0 11 H 9 0.000241( 10) 8 -0.002127( 28) 5 0.004214( 45) 0 12 H 8 -0.000382( 11) 5 0.000385( 29) 6 -0.001297( 46) 0 13 H 4 -0.000005( 12) 5 -0.000072( 30) 6 -0.000086( 47) 0 14 H 3 -0.000013( 13) 4 -0.000063( 31) 5 -0.000075( 48) 0 15 H 2 0.000004( 14) 1 0.000023( 32) 6 -0.000065( 49) 0 16 H 1 -0.000029( 15) 2 0.000051( 33) 3 -0.000027( 50) 0 17 H 9 -0.001977( 16) 2 0.006403( 34) 3 0.006037( 51) 0 18 B 8 -0.007563( 17) 2 -0.017914( 35) 3 -0.035331( 52) 0 19 H 18 -0.000909( 18) 1 0.002099( 36) 2 0.001758( 53) 0 20 H 18 -0.000688( 19) 19 0.001696( 37) 1 0.003164( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.041190156 RMS 0.010284251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.87904 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346305 -0.069404 -0.256018 2 6 0 -2.348543 -0.068831 1.134588 3 6 0 -1.134704 -0.070270 1.814504 4 6 0 0.066260 -0.074174 1.113562 5 6 0 0.086050 -0.084740 -0.285399 6 6 0 -1.143873 -0.079397 -0.953794 7 1 0 -1.156077 -0.079467 -2.038598 8 6 0 1.345610 -0.020092 -1.091818 9 6 0 2.624261 -0.647115 -0.581495 10 1 0 3.177050 -1.222227 -1.317652 11 1 0 2.551569 -1.146420 0.380835 12 1 0 1.171969 -0.247455 -2.138250 13 1 0 0.996402 -0.049812 1.670511 14 1 0 -1.120884 -0.062113 2.898390 15 1 0 -3.283263 -0.063887 1.682183 16 1 0 -3.282996 -0.064421 -0.801501 17 1 0 3.400071 0.187939 -0.318016 18 5 0 2.395189 1.160956 -0.832930 19 1 0 2.290273 1.769198 0.183651 20 1 0 3.040534 1.561070 -1.749044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390608 0.000000 3 C 2.398966 1.391292 0.000000 4 C 2.774210 2.414901 1.390558 0.000000 5 C 2.432581 2.818485 2.429001 1.399141 0.000000 6 C 1.390264 2.410950 2.768329 2.395498 1.399819 7 H 2.143440 3.389867 3.853173 3.380866 2.148631 8 C 3.785661 4.313470 3.821150 2.550169 1.496991 9 C 5.014600 5.292271 4.494818 3.121674 2.616573 10 H 5.741386 6.154346 5.452397 4.111671 3.451623 11 H 5.055167 5.073504 4.099039 2.804169 2.765831 12 H 3.994090 4.810133 4.580001 3.439027 2.153777 13 H 3.858184 3.387659 2.136064 1.084412 2.157671 14 H 3.384080 2.148997 1.084005 2.143611 3.404955 15 H 2.152798 1.083321 2.152638 3.397460 3.901805 16 H 1.083959 2.149805 3.385066 3.858119 3.408409 17 H 5.752469 5.934859 5.017819 3.637639 3.325380 18 B 4.932380 5.280766 4.580935 3.276932 2.680236 19 H 5.007156 5.079493 4.215898 3.034632 2.918166 20 H 5.822852 6.325667 5.726497 4.440141 3.685095 6 7 8 9 10 6 C 0.000000 7 H 1.084873 0.000000 8 C 2.494012 2.675511 0.000000 9 C 3.828805 4.091006 1.512791 0.000000 10 H 4.484287 4.538904 2.202340 1.085475 0.000000 11 H 4.071372 4.553975 2.211710 1.086586 1.811583 12 H 2.606589 2.336226 1.084834 2.166187 2.375691 13 H 3.386537 4.288536 2.784473 2.842222 3.880580 14 H 3.852292 4.937144 4.691174 5.145672 6.131322 15 H 3.394937 4.285950 5.396615 6.353206 7.216398 16 H 2.144590 2.460573 4.637914 5.940002 6.583246 17 H 4.595988 4.877540 2.205188 1.169880 1.742865 18 B 3.752071 3.950161 1.601097 1.839787 2.554569 19 H 4.062566 4.498142 2.391813 2.556476 3.462501 20 H 4.564298 4.515169 2.409313 2.532299 2.819837 11 12 13 14 15 11 H 0.000000 12 H 3.009523 0.000000 13 H 2.298773 3.817925 0.000000 14 H 4.582654 5.537082 2.447599 0.000000 15 H 6.075413 5.871839 4.279704 2.480936 0.000000 16 H 6.050686 4.654796 4.942096 4.285315 2.483683 17 H 1.728833 2.909855 3.128640 5.553992 6.980771 18 B 2.611832 2.276785 3.112841 5.270807 6.330153 19 H 2.933938 3.272418 2.682098 4.728583 6.055584 20 H 3.479365 2.629407 4.297299 6.445989 7.375921 16 17 18 19 20 16 H 0.000000 17 H 6.705284 0.000000 18 B 5.808986 1.490532 0.000000 19 H 5.949287 1.995922 1.189287 0.000000 20 H 6.597507 2.015589 1.189886 2.083632 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9902161 1.0800662 0.9374956 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.6420780477 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.19D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000095 -0.000278 0.000074 Rot= 1.000000 -0.000040 0.000013 0.000088 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.390633360 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16410145D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 9.00D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 3.79D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.61D-04 3.13D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.23D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.05D-09 5.17D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.77D-12 1.87D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.15D-15 6.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 344 with 63 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 0.000336537 -0.000332296 0.000126078 2 6 0.000067826 0.000141783 0.000122888 3 6 0.000121853 -0.000350262 -0.000152223 4 6 0.000244891 -0.000546188 -0.000412910 5 6 0.000984063 0.000408969 -0.000250309 6 6 0.000642784 -0.001104667 0.000116385 7 1 0.000007142 -0.000033440 0.000007277 8 6 0.003204362 0.014714926 -0.000196985 9 6 0.009146387 -0.009080652 0.006241702 10 1 -0.001454542 -0.002187348 -0.000037461 11 1 -0.001631336 -0.001933472 -0.000273989 12 1 0.000234477 -0.000604940 0.000347062 13 1 0.000015891 -0.000044243 -0.000032269 14 1 0.000031911 -0.000043769 -0.000013043 15 1 0.000004070 0.000039821 0.000009862 16 1 0.000038927 -0.000018130 -0.000007757 17 1 0.000893867 -0.003152045 0.000477382 18 5 -0.016255852 0.005302341 -0.007391227 19 1 0.001917953 -0.000647511 0.000411199 20 1 0.001448788 -0.000528877 0.000908340 ------------------------------------------------------------------- Cartesian Forces: Max 0.016255852 RMS 0.003685745 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001519( 1) 3 C 2 -0.001777( 2) 1 -0.003784( 20) 4 C 3 -0.002651( 3) 2 -0.009087( 21) 1 -0.041439( 38) 0 5 C 4 -0.001281( 4) 3 -0.007599( 22) 2 -0.019829( 39) 0 6 C 1 0.002213( 5) 2 0.001515( 23) 3 -0.017226( 40) 0 7 H 6 -0.000007( 6) 1 0.000015( 24) 2 -0.000060( 41) 0 8 C 5 -0.002333( 7) 6 0.004313( 25) 1 -0.005594( 42) 0 9 C 8 0.014326( 8) 5 -0.019202( 26) 6 0.027503( 43) 0 10 H 9 -0.000124( 9) 8 -0.000894( 27) 5 -0.004570( 44) 0 11 H 9 0.000232( 10) 8 -0.002103( 28) 5 0.004077( 45) 0 12 H 8 -0.000369( 11) 5 0.000403( 29) 6 -0.001128( 46) 0 13 H 4 -0.000004( 12) 5 -0.000073( 30) 6 -0.000079( 47) 0 14 H 3 -0.000013( 13) 4 -0.000065( 31) 5 -0.000078( 48) 0 15 H 2 0.000002( 14) 1 0.000021( 32) 6 -0.000070( 49) 0 16 H 1 -0.000030( 15) 2 0.000054( 33) 3 -0.000032( 50) 0 17 H 9 -0.001854( 16) 2 0.006262( 34) 3 0.005931( 51) 0 18 B 8 -0.006836( 17) 2 -0.017835( 35) 3 -0.035250( 52) 0 19 H 18 -0.000839( 18) 1 0.001928( 36) 2 0.001556( 53) 0 20 H 18 -0.000626( 19) 19 0.001542( 37) 1 0.002860( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.041438632 RMS 0.010288515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.91818 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346244 -0.069465 -0.255996 2 6 0 -2.348529 -0.068807 1.134608 3 6 0 -1.134681 -0.070333 1.814477 4 6 0 0.066304 -0.074269 1.113491 5 6 0 0.086223 -0.084659 -0.285442 6 6 0 -1.143758 -0.079590 -0.953775 7 1 0 -1.156058 -0.079537 -2.038584 8 6 0 1.346169 -0.017563 -1.091843 9 6 0 2.625820 -0.648727 -0.580415 10 1 0 3.174035 -1.226753 -1.317733 11 1 0 2.548177 -1.150415 0.380280 12 1 0 1.172468 -0.248637 -2.137543 13 1 0 0.996437 -0.049901 1.670444 14 1 0 -1.120816 -0.062206 2.898363 15 1 0 -3.283252 -0.063800 1.682202 16 1 0 -3.282913 -0.064462 -0.801518 17 1 0 3.401954 0.181438 -0.317009 18 5 0 2.392144 1.162006 -0.834323 19 1 0 2.294112 1.767922 0.184459 20 1 0 3.043427 1.560016 -1.747238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390607 0.000000 3 C 2.398905 1.391277 0.000000 4 C 2.774150 2.414932 1.390598 0.000000 5 C 2.432692 2.818654 2.429089 1.399113 0.000000 6 C 1.390312 2.411003 2.768282 2.395384 1.399838 7 H 2.143422 3.389874 3.853131 3.380795 2.148673 8 C 3.786191 4.313989 3.821531 2.550444 1.497414 9 C 5.016195 5.293559 4.495711 3.122570 2.618155 10 H 5.739345 6.152523 5.450971 4.110604 3.450303 11 H 5.052589 5.071156 4.097187 2.802745 2.764098 12 H 3.994202 4.810066 4.579650 3.438492 2.153391 13 H 3.858118 3.387666 2.136078 1.084407 2.157588 14 H 3.384037 2.148989 1.084004 2.143634 3.405005 15 H 2.152819 1.083324 2.152649 3.397509 3.901976 16 H 1.083960 2.149808 3.385021 3.858058 3.408492 17 H 5.753994 5.936150 5.018733 3.638444 3.326541 18 B 4.929837 5.278785 4.579661 3.275956 2.678192 19 H 5.010279 5.082369 4.218147 3.036429 2.920212 20 H 5.824737 6.327029 5.727167 4.440487 3.686036 6 7 8 9 10 6 C 0.000000 7 H 1.084879 0.000000 8 C 2.494523 2.676060 0.000000 9 C 3.830540 4.093023 1.515729 0.000000 10 H 4.482386 4.537118 2.203240 1.085492 0.000000 11 H 4.068999 4.551817 2.212537 1.086579 1.811290 12 H 2.606681 2.336755 1.084922 2.167245 2.373831 13 H 3.386420 4.288473 2.784526 2.842507 3.880221 14 H 3.852245 4.937102 4.691454 5.146181 6.130039 15 H 3.395005 4.285959 5.397129 6.354425 7.214474 16 H 2.144620 2.460502 4.638414 5.941665 6.581002 17 H 4.597511 4.879283 2.205952 1.166594 1.742527 18 B 3.749457 3.947329 1.597424 1.843320 2.559533 19 H 4.065443 4.500966 2.390711 2.556414 3.463946 20 H 4.566225 4.517598 2.408108 2.532670 2.822697 11 12 13 14 15 11 H 0.000000 12 H 3.007525 0.000000 13 H 2.298598 3.817230 0.000000 14 H 4.581097 5.536628 2.447590 0.000000 15 H 6.072998 5.871802 4.279728 2.480964 0.000000 16 H 6.047938 4.655030 4.942029 4.285299 2.483720 17 H 1.728866 2.910312 3.128897 5.554586 6.982046 18 B 2.616658 2.275061 3.112969 5.269965 6.328161 19 H 2.935913 3.273574 2.682646 4.730368 6.058501 20 H 3.481098 2.631359 4.296807 6.446250 7.377311 16 17 18 19 20 16 H 0.000000 17 H 6.706912 0.000000 18 B 5.806166 1.499615 0.000000 19 H 5.952562 1.998928 1.189396 0.000000 20 H 6.599689 2.018558 1.189956 2.082343 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880919 1.0800299 0.9375692 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.6064078085 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.19D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000089 -0.000277 0.000072 Rot= 1.000000 -0.000039 0.000012 0.000087 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.391016273 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16321375D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 9.00D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 3.78D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.60D-04 3.11D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.24D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.05D-09 5.20D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.75D-12 1.85D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.10D-15 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 344 with 63 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 0.000355270 -0.000358597 0.000113043 2 6 0.000085539 0.000139434 0.000104999 3 6 0.000141368 -0.000366443 -0.000153595 4 6 0.000253775 -0.000529791 -0.000393563 5 6 0.000973700 0.000505598 -0.000236030 6 6 0.000663785 -0.001087759 0.000103537 7 1 0.000011036 -0.000033074 0.000006337 8 6 0.003115764 0.013939643 -0.000091825 9 6 0.008522176 -0.009192847 0.006003525 10 1 -0.001418792 -0.002115714 -0.000034722 11 1 -0.001597178 -0.001863941 -0.000262401 12 1 0.000240833 -0.000519156 0.000329836 13 1 0.000017159 -0.000040093 -0.000031737 14 1 0.000032851 -0.000045363 -0.000013188 15 1 0.000005516 0.000042405 0.000008127 16 1 0.000040501 -0.000020917 -0.000008820 17 1 0.000914544 -0.003031270 0.000488284 18 5 -0.015395864 0.005627163 -0.007098465 19 1 0.001736805 -0.000571791 0.000351233 20 1 0.001301213 -0.000477485 0.000815427 ------------------------------------------------------------------- Cartesian Forces: Max 0.015395864 RMS 0.003534402 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001503( 1) 3 C 2 -0.001817( 2) 1 -0.004012( 20) 4 C 3 -0.002715( 3) 2 -0.009375( 21) 1 -0.041580( 38) 0 5 C 4 -0.001270( 4) 3 -0.007811( 22) 2 -0.019920( 39) 0 6 C 1 0.002202( 5) 2 0.001444( 23) 3 -0.017455( 40) 0 7 H 6 -0.000006( 6) 1 0.000023( 24) 2 -0.000059( 41) 0 8 C 5 -0.002415( 7) 6 0.004187( 25) 1 -0.005584( 42) 0 9 C 8 0.013738( 8) 5 -0.019173( 26) 6 0.027534( 43) 0 10 H 9 -0.000128( 9) 8 -0.000877( 27) 5 -0.004430( 44) 0 11 H 9 0.000224( 10) 8 -0.002076( 28) 5 0.003942( 45) 0 12 H 8 -0.000354( 11) 5 0.000416( 29) 6 -0.000968( 46) 0 13 H 4 -0.000002( 12) 5 -0.000073( 30) 6 -0.000071( 47) 0 14 H 3 -0.000013( 13) 4 -0.000067( 31) 5 -0.000081( 48) 0 15 H 2 -0.000000( 14) 1 0.000020( 32) 6 -0.000075( 49) 0 16 H 1 -0.000031( 15) 2 0.000057( 33) 3 -0.000037( 50) 0 17 H 9 -0.001745( 16) 2 0.006117( 34) 3 0.005824( 51) 0 18 B 8 -0.006114( 17) 2 -0.017729( 35) 3 -0.035105( 52) 0 19 H 18 -0.000767( 18) 1 0.001766( 36) 2 0.001360( 53) 0 20 H 18 -0.000563( 19) 19 0.001390( 37) 1 0.002567( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.041580325 RMS 0.010274280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.95733 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346176 -0.069533 -0.255977 2 6 0 -2.348512 -0.068781 1.134626 3 6 0 -1.134653 -0.070402 1.814449 4 6 0 0.066352 -0.074365 1.113420 5 6 0 0.086402 -0.084557 -0.285484 6 6 0 -1.143634 -0.079789 -0.953757 7 1 0 -1.156030 -0.079609 -2.038571 8 6 0 1.346736 -0.015062 -1.091850 9 6 0 2.627336 -0.650429 -0.579329 10 1 0 3.170963 -1.231328 -1.317810 11 1 0 2.544708 -1.154440 0.379723 12 1 0 1.173001 -0.249689 -2.136841 13 1 0 0.996476 -0.049985 1.670375 14 1 0 -1.120743 -0.062308 2.898334 15 1 0 -3.283239 -0.063704 1.682217 16 1 0 -3.282822 -0.064511 -0.801539 17 1 0 3.403960 0.174899 -0.315934 18 5 0 2.389133 1.163167 -0.835721 19 1 0 2.297736 1.766755 0.185176 20 1 0 3.046135 1.559027 -1.745552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390605 0.000000 3 C 2.398844 1.391264 0.000000 4 C 2.774088 2.414963 1.390637 0.000000 5 C 2.432803 2.818824 2.429176 1.399085 0.000000 6 C 1.390363 2.411057 2.768236 2.395269 1.399856 7 H 2.143406 3.389883 3.853090 3.380724 2.148714 8 C 3.786720 4.314503 3.821901 2.550709 1.497831 9 C 5.017750 5.294811 4.496573 3.123442 2.619714 10 H 5.737254 6.150656 5.449508 4.109508 3.448957 11 H 5.049939 5.068740 4.095274 2.801271 2.762321 12 H 3.994335 4.810018 4.579313 3.437966 2.153019 13 H 3.858049 3.387673 2.136092 1.084401 2.157503 14 H 3.383994 2.148982 1.084004 2.143654 3.405053 15 H 2.152839 1.083327 2.152661 3.397558 3.902148 16 H 1.083960 2.149811 3.384975 3.857996 3.408575 17 H 5.755641 5.937544 5.019732 3.639342 3.327828 18 B 4.927353 5.276859 4.578445 3.275050 2.676219 19 H 5.013232 5.085103 4.220305 3.038164 2.922136 20 H 5.826497 6.328302 5.727795 4.440811 3.686894 6 7 8 9 10 6 C 0.000000 7 H 1.084885 0.000000 8 C 2.495035 2.676618 0.000000 9 C 3.832237 4.095006 1.518652 0.000000 10 H 4.480438 4.535286 2.204125 1.085509 0.000000 11 H 4.066559 4.549600 2.213333 1.086571 1.811002 12 H 2.606789 2.337299 1.085007 2.168300 2.371978 13 H 3.386300 4.288408 2.784562 2.842781 3.879848 14 H 3.852198 4.937061 4.691721 5.146661 6.128721 15 H 3.395074 4.285970 5.397636 6.355606 7.212506 16 H 2.144652 2.460432 4.638915 5.943286 6.578704 17 H 4.599162 4.881163 2.206876 1.163481 1.742274 18 B 3.746907 3.944555 1.593868 1.847053 2.564620 19 H 4.068159 4.503622 2.389575 2.556537 3.465544 20 H 4.568021 4.519864 2.406874 2.533212 2.825708 11 12 13 14 15 11 H 0.000000 12 H 3.005536 0.000000 13 H 2.298396 3.816535 0.000000 14 H 4.579484 5.536186 2.447581 0.000000 15 H 6.070515 5.871786 4.279753 2.480994 0.000000 16 H 6.045116 4.655286 4.941960 4.285283 2.483756 17 H 1.728986 2.910869 3.129213 5.555242 6.983421 18 B 2.621604 2.273335 3.113157 5.269173 6.326218 19 H 2.938064 3.274575 2.683214 4.732092 6.061270 20 H 3.482977 2.633095 4.296345 6.446493 7.378606 16 17 18 19 20 16 H 0.000000 17 H 6.708665 0.000000 18 B 5.803399 1.508882 0.000000 19 H 5.955651 2.002210 1.189497 0.000000 20 H 6.601722 2.021796 1.190021 2.081097 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9858096 1.0799892 0.9376484 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.5687854419 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.18D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000084 -0.000276 0.000070 Rot= 1.000000 -0.000039 0.000012 0.000087 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.391382575 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16190793D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 9.00D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 3.85D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 3.12D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.25D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.04D-09 5.24D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.73D-12 1.84D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.06D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 343 with 63 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 0.000374817 -0.000384216 0.000098949 2 6 0.000103798 0.000136271 0.000087227 3 6 0.000160311 -0.000381972 -0.000154533 4 6 0.000263176 -0.000510771 -0.000373318 5 6 0.000963233 0.000596964 -0.000222393 6 6 0.000682719 -0.001067279 0.000090640 7 1 0.000014952 -0.000033202 0.000005389 8 6 0.003021578 0.013160079 0.000009409 9 6 0.007907476 -0.009264459 0.005764256 10 1 -0.001382726 -0.002044746 -0.000031356 11 1 -0.001561580 -0.001795710 -0.000251635 12 1 0.000244914 -0.000438502 0.000312129 13 1 0.000018354 -0.000036225 -0.000030840 14 1 0.000033656 -0.000047019 -0.000013284 15 1 0.000006976 0.000044698 0.000006345 16 1 0.000042103 -0.000023960 -0.000009921 17 1 0.000926824 -0.002918629 0.000496749 18 5 -0.014544665 0.005929622 -0.006803816 19 1 0.001563327 -0.000495027 0.000295532 20 1 0.001160757 -0.000425916 0.000724471 ------------------------------------------------------------------- Cartesian Forces: Max 0.014544665 RMS 0.003384980 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001484( 1) 3 C 2 -0.001854( 2) 1 -0.004230( 20) 4 C 3 -0.002775( 3) 2 -0.009648( 21) 1 -0.041618( 38) 0 5 C 4 -0.001256( 4) 3 -0.008012( 22) 2 -0.019962( 39) 0 6 C 1 0.002187( 5) 2 0.001371( 23) 3 -0.017630( 40) 0 7 H 6 -0.000006( 6) 1 0.000031( 24) 2 -0.000059( 41) 0 8 C 5 -0.002497( 7) 6 0.004054( 25) 1 -0.005570( 42) 0 9 C 8 0.013139( 8) 5 -0.019113( 26) 6 0.027508( 43) 0 10 H 9 -0.000133( 9) 8 -0.000859( 27) 5 -0.004290( 44) 0 11 H 9 0.000215( 10) 8 -0.002045( 28) 5 0.003809( 45) 0 12 H 8 -0.000338( 11) 5 0.000426( 29) 6 -0.000817( 46) 0 13 H 4 -0.000001( 12) 5 -0.000073( 30) 6 -0.000065( 47) 0 14 H 3 -0.000013( 13) 4 -0.000069( 31) 5 -0.000084( 48) 0 15 H 2 -0.000003( 14) 1 0.000018( 32) 6 -0.000079( 49) 0 16 H 1 -0.000032( 15) 2 0.000061( 33) 3 -0.000042( 50) 0 17 H 9 -0.001648( 16) 2 0.005967( 34) 3 0.005714( 51) 0 18 B 8 -0.005402( 17) 2 -0.017597( 35) 3 -0.034896( 52) 0 19 H 18 -0.000694( 18) 1 0.001615( 36) 2 0.001171( 53) 0 20 H 18 -0.000499( 19) 19 0.001242( 37) 1 0.002288( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.041618017 RMS 0.010241823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.99648 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346102 -0.069610 -0.255959 2 6 0 -2.348490 -0.068755 1.134641 3 6 0 -1.134621 -0.070477 1.814419 4 6 0 0.066404 -0.074462 1.113350 5 6 0 0.086587 -0.084433 -0.285526 6 6 0 -1.143500 -0.079993 -0.953740 7 1 0 -1.155991 -0.079686 -2.038559 8 6 0 1.347311 -0.012597 -1.091838 9 6 0 2.628804 -0.652219 -0.578240 10 1 0 3.167833 -1.235952 -1.317883 11 1 0 2.541161 -1.158495 0.379165 12 1 0 1.173565 -0.250611 -2.136148 13 1 0 0.996520 -0.050064 1.670306 14 1 0 -1.120665 -0.062418 2.898303 15 1 0 -3.283221 -0.063599 1.682230 16 1 0 -3.282724 -0.064570 -0.801563 17 1 0 3.406078 0.168310 -0.314792 18 5 0 2.386161 1.164442 -0.837122 19 1 0 2.301139 1.765710 0.185802 20 1 0 3.048654 1.558110 -1.743994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390603 0.000000 3 C 2.398782 1.391251 0.000000 4 C 2.774025 2.414994 1.390673 0.000000 5 C 2.432913 2.818992 2.429261 1.399057 0.000000 6 C 1.390416 2.411113 2.768190 2.395154 1.399873 7 H 2.143392 3.389893 3.853049 3.380652 2.148755 8 C 3.787247 4.315009 3.822259 2.550962 1.498241 9 C 5.019261 5.296022 4.497400 3.124288 2.621246 10 H 5.735112 6.148743 5.448005 4.108384 3.447584 11 H 5.047217 5.066258 4.093301 2.799747 2.760500 12 H 3.994487 4.809990 4.578990 3.437452 2.152659 13 H 3.857979 3.387680 2.136105 1.084394 2.157415 14 H 3.383950 2.148976 1.084004 2.143673 3.405100 15 H 2.152860 1.083329 2.152674 3.397606 3.902320 16 H 1.083960 2.149813 3.384929 3.857933 3.408657 17 H 5.757399 5.939033 5.020807 3.640323 3.329228 18 B 4.924931 5.274992 4.577291 3.274217 2.674321 19 H 5.016014 5.087692 4.222371 3.039839 2.923940 20 H 5.828130 6.329486 5.728384 4.441117 3.687671 6 7 8 9 10 6 C 0.000000 7 H 1.084891 0.000000 8 C 2.495546 2.677181 0.000000 9 C 3.833891 4.096950 1.521553 0.000000 10 H 4.478441 4.533406 2.204993 1.085527 0.000000 11 H 4.064054 4.547324 2.214094 1.086564 1.810716 12 H 2.606912 2.337856 1.085091 2.169351 2.370138 13 H 3.386178 4.288340 2.784582 2.843044 3.879459 14 H 3.852151 4.937019 4.691973 5.147109 6.127367 15 H 3.395145 4.285982 5.398136 6.356747 7.210491 16 H 2.144685 2.460362 4.639416 5.944860 6.576352 17 H 4.600932 4.883170 2.207952 1.160529 1.742097 18 B 3.744426 3.941846 1.590444 1.850987 2.569831 19 H 4.070714 4.506109 2.388415 2.556855 3.467305 20 H 4.569686 4.521966 2.405617 2.533932 2.828879 11 12 13 14 15 11 H 0.000000 12 H 3.003560 0.000000 13 H 2.298169 3.815843 0.000000 14 H 4.577817 5.535757 2.447570 0.000000 15 H 6.067965 5.871791 4.279779 2.481025 0.000000 16 H 6.042220 4.655560 4.941889 4.285267 2.483793 17 H 1.729181 2.911519 3.129580 5.555953 6.984884 18 B 2.626674 2.271615 3.113410 5.268435 6.324327 19 H 2.940404 3.275428 2.683806 4.733757 6.063888 20 H 3.485010 2.634618 4.295919 6.446724 7.379809 16 17 18 19 20 16 H 0.000000 17 H 6.710533 0.000000 18 B 5.800689 1.518334 0.000000 19 H 5.958551 2.005785 1.189591 0.000000 20 H 6.603605 2.025318 1.190079 2.079902 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9833654 1.0799443 0.9377335 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.5292380507 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.18D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000078 -0.000275 0.000068 Rot= 1.000000 -0.000038 0.000012 0.000086 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.391732755 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16022634D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 9.00D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 3.94D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.58D-04 3.15D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.04D-09 5.27D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.72D-12 1.83D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.93D-15 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 344 with 63 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 0.000394959 -0.000408988 0.000083946 2 6 0.000122541 0.000132250 0.000069580 3 6 0.000178608 -0.000396687 -0.000155009 4 6 0.000273027 -0.000489192 -0.000352336 5 6 0.000952536 0.000682386 -0.000209159 6 6 0.000699697 -0.001043318 0.000077733 7 1 0.000018857 -0.000033795 0.000004436 8 6 0.002924581 0.012383025 0.000106460 9 6 0.007303839 -0.009298598 0.005524834 10 1 -0.001346435 -0.001974504 -0.000027479 11 1 -0.001524710 -0.001728917 -0.000241671 12 1 0.000246852 -0.000363463 0.000294266 13 1 0.000019482 -0.000032661 -0.000029619 14 1 0.000034318 -0.000048731 -0.000013330 15 1 0.000008445 0.000046659 0.000004520 16 1 0.000043722 -0.000027249 -0.000011052 17 1 0.000931464 -0.002812537 0.000502915 18 5 -0.013708666 0.006206867 -0.006509520 19 1 0.001398691 -0.000417958 0.000244080 20 1 0.001028192 -0.000374592 0.000636407 ------------------------------------------------------------------- Cartesian Forces: Max 0.013708666 RMS 0.003238531 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001464( 1) 3 C 2 -0.001887( 2) 1 -0.004437( 20) 4 C 3 -0.002830( 3) 2 -0.009903( 21) 1 -0.041555( 38) 0 5 C 4 -0.001241( 4) 3 -0.008200( 22) 2 -0.019957( 39) 0 6 C 1 0.002167( 5) 2 0.001296( 23) 3 -0.017751( 40) 0 7 H 6 -0.000005( 6) 1 0.000039( 24) 2 -0.000060( 41) 0 8 C 5 -0.002576( 7) 6 0.003915( 25) 1 -0.005554( 42) 0 9 C 8 0.012533( 8) 5 -0.019021( 26) 6 0.027425( 43) 0 10 H 9 -0.000138( 9) 8 -0.000839( 27) 5 -0.004151( 44) 0 11 H 9 0.000205( 10) 8 -0.002011( 28) 5 0.003678( 45) 0 12 H 8 -0.000322( 11) 5 0.000431( 29) 6 -0.000676( 46) 0 13 H 4 0.000001( 12) 5 -0.000072( 30) 6 -0.000058( 47) 0 14 H 3 -0.000013( 13) 4 -0.000070( 31) 5 -0.000087( 48) 0 15 H 2 -0.000005( 14) 1 0.000016( 32) 6 -0.000082( 49) 0 16 H 1 -0.000032( 15) 2 0.000065( 33) 3 -0.000048( 50) 0 17 H 9 -0.001560( 16) 2 0.005810( 34) 3 0.005600( 51) 0 18 B 8 -0.004708( 17) 2 -0.017439( 35) 3 -0.034626( 52) 0 19 H 18 -0.000622( 18) 1 0.001474( 36) 2 0.000991( 53) 0 20 H 18 -0.000436( 19) 19 0.001098( 37) 1 0.002024( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.041555126 RMS 0.010191550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 2.03562 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346020 -0.069695 -0.255944 2 6 0 -2.348463 -0.068729 1.134653 3 6 0 -1.134583 -0.070559 1.814388 4 6 0 0.066460 -0.074558 1.113281 5 6 0 0.086778 -0.084288 -0.285567 6 6 0 -1.143357 -0.080201 -0.953726 7 1 0 -1.155941 -0.079769 -2.038550 8 6 0 1.347892 -0.010173 -1.091806 9 6 0 2.630219 -0.654096 -0.577148 10 1 0 3.164644 -1.240623 -1.317950 11 1 0 2.537540 -1.162580 0.378604 12 1 0 1.174158 -0.251402 -2.135465 13 1 0 0.996568 -0.050139 1.670237 14 1 0 -1.120582 -0.062537 2.898271 15 1 0 -3.283199 -0.063485 1.682239 16 1 0 -3.282617 -0.064640 -0.801591 17 1 0 3.408298 0.161663 -0.313585 18 5 0 2.383233 1.165835 -0.838523 19 1 0 2.304315 1.764802 0.186339 20 1 0 3.050980 1.557273 -1.742571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390600 0.000000 3 C 2.398719 1.391240 0.000000 4 C 2.773961 2.415025 1.390708 0.000000 5 C 2.433022 2.819161 2.429345 1.399030 0.000000 6 C 1.390470 2.411170 2.768144 2.395038 1.399888 7 H 2.143379 3.389904 3.853008 3.380581 2.148795 8 C 3.787770 4.315507 3.822603 2.551201 1.498641 9 C 5.020722 5.297188 4.498188 3.125104 2.622746 10 H 5.732918 6.146784 5.446461 4.107230 3.446184 11 H 5.044424 5.063709 4.091268 2.798174 2.758636 12 H 3.994656 4.809980 4.578682 3.436950 2.152312 13 H 3.857907 3.387688 2.136118 1.084388 2.157325 14 H 3.383906 2.148972 1.084003 2.143688 3.405145 15 H 2.152880 1.083332 2.152688 3.397653 3.902491 16 H 1.083960 2.149814 3.384882 3.857868 3.408737 17 H 5.759256 5.940604 5.021948 3.641378 3.330732 18 B 4.922577 5.273189 4.576202 3.273462 2.672503 19 H 5.018626 5.090136 4.224347 3.041458 2.925628 20 H 5.829639 6.330584 5.728937 4.441410 3.688370 6 7 8 9 10 6 C 0.000000 7 H 1.084897 0.000000 8 C 2.496056 2.677750 0.000000 9 C 3.835498 4.098848 1.524425 0.000000 10 H 4.476395 4.531479 2.205841 1.085546 0.000000 11 H 4.061484 4.544988 2.214816 1.086558 1.810427 12 H 2.607047 2.338421 1.085172 2.170398 2.368316 13 H 3.386054 4.288271 2.784584 2.843293 3.879055 14 H 3.852105 4.936978 4.692209 5.147522 6.125975 15 H 3.395219 4.285996 5.398627 6.357843 7.208430 16 H 2.144718 2.460294 4.639914 5.946382 6.573944 17 H 4.602809 4.885291 2.209169 1.157729 1.741988 18 B 3.742020 3.939206 1.587160 1.855119 2.575168 19 H 4.073110 4.508430 2.387244 2.557380 3.469240 20 H 4.571221 4.523902 2.404348 2.534837 2.832215 11 12 13 14 15 11 H 0.000000 12 H 3.001600 0.000000 13 H 2.297920 3.815155 0.000000 14 H 4.576098 5.535341 2.447559 0.000000 15 H 6.065350 5.871815 4.279805 2.481058 0.000000 16 H 6.039251 4.655850 4.941818 4.285251 2.483830 17 H 1.729441 2.912259 3.129992 5.556711 6.986425 18 B 2.631867 2.269908 3.113728 5.267755 6.322493 19 H 2.942945 3.276142 2.684430 4.735363 6.066355 20 H 3.487205 2.635931 4.295536 6.446947 7.380921 16 17 18 19 20 16 H 0.000000 17 H 6.712504 0.000000 18 B 5.798041 1.527966 0.000000 19 H 5.961264 2.009666 1.189677 0.000000 20 H 6.605338 2.029138 1.190131 2.078766 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9807566 1.0798954 0.9378251 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.4878122914 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.18D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000072 -0.000274 0.000065 Rot= 1.000000 -0.000037 0.000011 0.000085 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.392067375 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15820766D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 9.03D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.02D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.57D-04 3.18D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.14D-06 1.27D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.04D-09 5.31D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.71D-12 1.82D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.86D-15 6.51D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 345 with 63 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 0.000415470 -0.000432752 0.000068186 2 6 0.000141697 0.000127334 0.000052062 3 6 0.000196192 -0.000410428 -0.000154995 4 6 0.000283242 -0.000465157 -0.000330776 5 6 0.000941541 0.000761281 -0.000196110 6 6 0.000714862 -0.001016016 0.000064862 7 1 0.000022721 -0.000034808 0.000003480 8 6 0.002827327 0.011615058 0.000199105 9 6 0.006712908 -0.009298349 0.005286246 10 1 -0.001309975 -0.001905026 -0.000023216 11 1 -0.001486720 -0.001663660 -0.000232454 12 1 0.000246816 -0.000294401 0.000276557 13 1 0.000020548 -0.000029414 -0.000028117 14 1 0.000034829 -0.000050486 -0.000013325 15 1 0.000009919 0.000048248 0.000002655 16 1 0.000045342 -0.000030767 -0.000012206 17 1 0.000929111 -0.002711717 0.000506889 18 5 -0.012893802 0.006456334 -0.006217733 19 1 0.001243857 -0.000341341 0.000196799 20 1 0.000904116 -0.000323933 0.000552092 ------------------------------------------------------------------- Cartesian Forces: Max 0.012893802 RMS 0.003096007 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001443( 1) 3 C 2 -0.001917( 2) 1 -0.004632( 20) 4 C 3 -0.002881( 3) 2 -0.010141( 21) 1 -0.041396( 38) 0 5 C 4 -0.001224( 4) 3 -0.008376( 22) 2 -0.019906( 39) 0 6 C 1 0.002143( 5) 2 0.001220( 23) 3 -0.017819( 40) 0 7 H 6 -0.000004( 6) 1 0.000047( 24) 2 -0.000062( 41) 0 8 C 5 -0.002653( 7) 6 0.003769( 25) 1 -0.005535( 42) 0 9 C 8 0.011922( 8) 5 -0.018901( 26) 6 0.027288( 43) 0 10 H 9 -0.000142( 9) 8 -0.000818( 27) 5 -0.004014( 44) 0 11 H 9 0.000196( 10) 8 -0.001973( 28) 5 0.003549( 45) 0 12 H 8 -0.000305( 11) 5 0.000433( 29) 6 -0.000547( 46) 0 13 H 4 0.000003( 12) 5 -0.000071( 30) 6 -0.000053( 47) 0 14 H 3 -0.000013( 13) 4 -0.000071( 31) 5 -0.000090( 48) 0 15 H 2 -0.000007( 14) 1 0.000015( 32) 6 -0.000085( 49) 0 16 H 1 -0.000033( 15) 2 0.000068( 33) 3 -0.000054( 50) 0 17 H 9 -0.001482( 16) 2 0.005647( 34) 3 0.005481( 51) 0 18 B 8 -0.004036( 17) 2 -0.017257( 35) 3 -0.034296( 52) 0 19 H 18 -0.000551( 18) 1 0.001344( 36) 2 0.000820( 53) 0 20 H 18 -0.000375( 19) 19 0.000959( 37) 1 0.001777( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.041395741 RMS 0.010124008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 2.07477 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345930 -0.069789 -0.255931 2 6 0 -2.348431 -0.068703 1.134663 3 6 0 -1.134539 -0.070647 1.814355 4 6 0 0.066521 -0.074654 1.113214 5 6 0 0.086976 -0.084119 -0.285607 6 6 0 -1.143205 -0.080412 -0.953714 7 1 0 -1.155879 -0.079858 -2.038542 8 6 0 1.348481 -0.007796 -1.091754 9 6 0 2.631577 -0.656057 -0.576056 10 1 0 3.161398 -1.245338 -1.318009 11 1 0 2.533846 -1.166694 0.378040 12 1 0 1.174777 -0.252064 -2.134794 13 1 0 0.996621 -0.050209 1.670168 14 1 0 -1.120493 -0.062666 2.898238 15 1 0 -3.283172 -0.063362 1.682243 16 1 0 -3.282501 -0.064722 -0.801623 17 1 0 3.410609 0.154955 -0.312314 18 5 0 2.380352 1.167347 -0.839922 19 1 0 2.307263 1.764042 0.186786 20 1 0 3.053114 1.556522 -1.741287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390596 0.000000 3 C 2.398657 1.391229 0.000000 4 C 2.773896 2.415055 1.390741 0.000000 5 C 2.433129 2.819328 2.429428 1.399002 0.000000 6 C 1.390525 2.411229 2.768099 2.394923 1.399902 7 H 2.143368 3.389917 3.852967 3.380511 2.148834 8 C 3.788287 4.315994 3.822932 2.551426 1.499031 9 C 5.022128 5.298304 4.498934 3.125888 2.624209 10 H 5.730671 6.144777 5.444877 4.106046 3.444758 11 H 5.041561 5.061096 4.089178 2.796556 2.756732 12 H 3.994837 4.809986 4.578387 3.436460 2.151978 13 H 3.857835 3.387696 2.136131 1.084381 2.157235 14 H 3.383863 2.148968 1.084003 2.143702 3.405188 15 H 2.152901 1.083334 2.152703 3.397700 3.902661 16 H 1.083960 2.149814 3.384836 3.857803 3.408815 17 H 5.761201 5.942248 5.023146 3.642496 3.332328 18 B 4.920294 5.271451 4.575181 3.272785 2.670769 19 H 5.021070 5.092437 4.226236 3.043025 2.927205 20 H 5.831025 6.331598 5.729460 4.441695 3.688995 6 7 8 9 10 6 C 0.000000 7 H 1.084903 0.000000 8 C 2.496563 2.678324 0.000000 9 C 3.837053 4.100694 1.527260 0.000000 10 H 4.474301 4.529502 2.206665 1.085567 0.000000 11 H 4.058852 4.542593 2.215497 1.086554 1.810134 12 H 2.607193 2.338990 1.085252 2.171438 2.366516 13 H 3.385930 4.288201 2.784568 2.843528 3.878633 14 H 3.852059 4.936937 4.692428 5.147899 6.124544 15 H 3.395293 4.286011 5.399107 6.358888 7.206321 16 H 2.144753 2.460228 4.640410 5.947846 6.571479 17 H 4.604782 4.887516 2.210518 1.155072 1.741938 18 B 3.739694 3.936641 1.584026 1.859447 2.580629 19 H 4.075350 4.510588 2.386072 2.558122 3.471358 20 H 4.572627 4.525674 2.403073 2.535935 2.835721 11 12 13 14 15 11 H 0.000000 12 H 2.999658 0.000000 13 H 2.297650 3.814475 0.000000 14 H 4.574328 5.534938 2.447547 0.000000 15 H 6.062672 5.871855 4.279831 2.481093 0.000000 16 H 6.036210 4.656153 4.941745 4.285236 2.483866 17 H 1.729756 2.913082 3.130442 5.557508 6.988035 18 B 2.637184 2.268223 3.114114 5.267133 6.320718 19 H 2.945697 3.276728 2.685091 4.736914 6.068671 20 H 3.489569 2.637041 4.295204 6.447167 7.381945 16 17 18 19 20 16 H 0.000000 17 H 6.714566 0.000000 18 B 5.795461 1.537770 0.000000 19 H 5.963790 2.013861 1.189755 0.000000 20 H 6.606922 2.033263 1.190178 2.077696 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9779820 1.0798430 0.9379234 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.4445784135 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.18D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000065 -0.000273 0.000063 Rot= 1.000000 -0.000036 0.000011 0.000084 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.392387052 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15588820D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 9.13D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.09D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.56D-04 3.20D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.14D-06 1.27D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.05D-09 5.35D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.71D-12 1.82D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.84D-15 6.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 345 with 63 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 0.000436123 -0.000455355 0.000051823 2 6 0.000161183 0.000121487 0.000034683 3 6 0.000212999 -0.000423042 -0.000154466 4 6 0.000293719 -0.000438808 -0.000308796 5 6 0.000930235 0.000833187 -0.000183055 6 6 0.000728384 -0.000985562 0.000052082 7 1 0.000026520 -0.000036187 0.000002525 8 6 0.002732050 0.010862401 0.000287144 9 6 0.006136394 -0.009266783 0.005049513 10 1 -0.001273381 -0.001836343 -0.000018688 11 1 -0.001447751 -0.001600011 -0.000223906 12 1 0.000245007 -0.000231553 0.000259285 13 1 0.000021558 -0.000026484 -0.000026379 14 1 0.000035184 -0.000052270 -0.000013267 15 1 0.000011392 0.000049427 0.000000757 16 1 0.000046948 -0.000034492 -0.000013375 17 1 0.000920352 -0.002615160 0.000508768 18 5 -0.012105420 0.006675844 -0.005930481 19 1 0.001099548 -0.000265938 0.000153563 20 1 0.000788956 -0.000274358 0.000472269 ------------------------------------------------------------------- Cartesian Forces: Max 0.012105420 RMS 0.002958236 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001419( 1) 3 C 2 -0.001944( 2) 1 -0.004815( 20) 4 C 3 -0.002927( 3) 2 -0.010362( 21) 1 -0.041145( 38) 0 5 C 4 -0.001206( 4) 3 -0.008538( 22) 2 -0.019813( 39) 0 6 C 1 0.002116( 5) 2 0.001142( 23) 3 -0.017836( 40) 0 7 H 6 -0.000003( 6) 1 0.000055( 24) 2 -0.000064( 41) 0 8 C 5 -0.002728( 7) 6 0.003620( 25) 1 -0.005513( 42) 0 9 C 8 0.011309( 8) 5 -0.018752( 26) 6 0.027100( 43) 0 10 H 9 -0.000147( 9) 8 -0.000796( 27) 5 -0.003878( 44) 0 11 H 9 0.000187( 10) 8 -0.001932( 28) 5 0.003423( 45) 0 12 H 8 -0.000289( 11) 5 0.000431( 29) 6 -0.000429( 46) 0 13 H 4 0.000004( 12) 5 -0.000069( 30) 6 -0.000048( 47) 0 14 H 3 -0.000013( 13) 4 -0.000072( 31) 5 -0.000093( 48) 0 15 H 2 -0.000009( 14) 1 0.000013( 32) 6 -0.000087( 49) 0 16 H 1 -0.000034( 15) 2 0.000072( 33) 3 -0.000061( 50) 0 17 H 9 -0.001411( 16) 2 0.005478( 34) 3 0.005358( 51) 0 18 B 8 -0.003393( 17) 2 -0.017050( 35) 3 -0.033908( 52) 0 19 H 18 -0.000483( 18) 1 0.001226( 36) 2 0.000660( 53) 0 20 H 18 -0.000316( 19) 19 0.000826( 37) 1 0.001548( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.041144635 RMS 0.010039893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 2.11392 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345831 -0.069892 -0.255922 2 6 0 -2.348394 -0.068677 1.134668 3 6 0 -1.134490 -0.070742 1.814321 4 6 0 0.066587 -0.074748 1.113148 5 6 0 0.087180 -0.083927 -0.285646 6 6 0 -1.143042 -0.080627 -0.953703 7 1 0 -1.155804 -0.079956 -2.038537 8 6 0 1.349076 -0.005473 -1.091681 9 6 0 2.632873 -0.658100 -0.574964 10 1 0 3.158097 -1.250094 -1.318058 11 1 0 2.530083 -1.170835 0.377470 12 1 0 1.175417 -0.252600 -2.134136 13 1 0 0.996679 -0.050275 1.670101 14 1 0 -1.120400 -0.062807 2.898203 15 1 0 -3.283140 -0.063231 1.682242 16 1 0 -3.282375 -0.064818 -0.801660 17 1 0 3.412999 0.148183 -0.310980 18 5 0 2.377524 1.168979 -0.841319 19 1 0 2.309983 1.763443 0.187144 20 1 0 3.055056 1.555865 -1.740147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390593 0.000000 3 C 2.398594 1.391220 0.000000 4 C 2.773831 2.415084 1.390772 0.000000 5 C 2.433234 2.819494 2.429509 1.398976 0.000000 6 C 1.390581 2.411288 2.768055 2.394809 1.399914 7 H 2.143358 3.389931 3.852928 3.380441 2.148872 8 C 3.788797 4.316469 3.823246 2.551636 1.499409 9 C 5.023472 5.299366 4.499633 3.126635 2.625630 10 H 5.728371 6.142723 5.443250 4.104831 3.443305 11 H 5.038631 5.058422 4.087034 2.794896 2.754790 12 H 3.995029 4.810005 4.578106 3.435984 2.151656 13 H 3.857762 3.387704 2.136142 1.084374 2.157144 14 H 3.383819 2.148966 1.084002 2.143712 3.405230 15 H 2.152922 1.083337 2.152718 3.397745 3.902829 16 H 1.083960 2.149814 3.384789 3.857737 3.408891 17 H 5.763221 5.943952 5.024390 3.643667 3.334005 18 B 4.918086 5.269783 4.574230 3.272190 2.669123 19 H 5.023349 5.094599 4.228042 3.044545 2.928679 20 H 5.832289 6.332532 5.729956 4.441975 3.689550 6 7 8 9 10 6 C 0.000000 7 H 1.084909 0.000000 8 C 2.497066 2.678900 0.000000 9 C 3.838549 4.102483 1.530050 0.000000 10 H 4.472159 4.527477 2.207461 1.085590 0.000000 11 H 4.056159 4.540140 2.216134 1.086551 1.809834 12 H 2.607345 2.339559 1.085330 2.172470 2.364740 13 H 3.385806 4.288130 2.784534 2.843747 3.878194 14 H 3.852014 4.936896 4.692630 5.148235 6.123075 15 H 3.395369 4.286028 5.399575 6.359879 7.204164 16 H 2.144787 2.460162 4.640902 5.949246 6.568959 17 H 4.606838 4.889832 2.211986 1.152552 1.741942 18 B 3.737450 3.934155 1.581051 1.863965 2.586211 19 H 4.077440 4.512589 2.384911 2.559089 3.473663 20 H 4.573908 4.527283 2.401802 2.537229 2.839399 11 12 13 14 15 11 H 0.000000 12 H 2.997739 0.000000 13 H 2.297363 3.813804 0.000000 14 H 4.572510 5.534549 2.447533 0.000000 15 H 6.059933 5.871911 4.279856 2.481129 0.000000 16 H 6.033099 4.656465 4.941672 4.285221 2.483903 17 H 1.730119 2.913983 3.130921 5.558334 6.989700 18 B 2.642622 2.266567 3.114570 5.266573 6.319005 19 H 2.948670 3.277196 2.685796 4.738413 6.070839 20 H 3.492104 2.637958 4.294926 6.447389 7.382882 16 17 18 19 20 16 H 0.000000 17 H 6.716708 0.000000 18 B 5.792951 1.547738 0.000000 19 H 5.966133 2.018374 1.189826 0.000000 20 H 6.608359 2.037697 1.190219 2.076698 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9750421 1.0797876 0.9380292 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.3996328881 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.18D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000058 -0.000272 0.000060 Rot= 1.000000 -0.000035 0.000010 0.000083 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.392692449 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15330048D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 9.21D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.14D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.55D-04 3.22D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.14D-06 1.28D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.05D-09 5.38D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.71D-12 1.82D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.83D-15 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 345 with 63 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 0.000456703 -0.000476655 0.000035007 2 6 0.000180907 0.000114677 0.000017456 3 6 0.000228973 -0.000434383 -0.000153401 4 6 0.000304349 -0.000410324 -0.000286544 5 6 0.000918657 0.000897771 -0.000169840 6 6 0.000740453 -0.000952191 0.000039457 7 1 0.000030235 -0.000037865 0.000001576 8 6 0.002640578 0.010130761 0.000370399 9 6 0.005576042 -0.009206942 0.004815674 10 1 -0.001236680 -0.001768491 -0.000014016 11 1 -0.001407951 -0.001538024 -0.000215934 12 1 0.000241649 -0.000175022 0.000242698 13 1 0.000022515 -0.000023863 -0.000024451 14 1 0.000035381 -0.000054066 -0.000013158 15 1 0.000012857 0.000050164 -0.000001168 16 1 0.000048525 -0.000038397 -0.000014548 17 1 0.000905756 -0.002522080 0.000508653 18 5 -0.011348157 0.006863692 -0.005649626 19 1 0.000966247 -0.000192494 0.000114211 20 1 0.000682961 -0.000226269 0.000397555 ------------------------------------------------------------------- Cartesian Forces: Max 0.011348157 RMS 0.002825899 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001394( 1) 3 C 2 -0.001968( 2) 1 -0.004986( 20) 4 C 3 -0.002969( 3) 2 -0.010564( 21) 1 -0.040807( 38) 0 5 C 4 -0.001186( 4) 3 -0.008688( 22) 2 -0.019678( 39) 0 6 C 1 0.002084( 5) 2 0.001063( 23) 3 -0.017804( 40) 0 7 H 6 -0.000002( 6) 1 0.000062( 24) 2 -0.000067( 41) 0 8 C 5 -0.002799( 7) 6 0.003466( 25) 1 -0.005488( 42) 0 9 C 8 0.010698( 8) 5 -0.018577( 26) 6 0.026863( 43) 0 10 H 9 -0.000151( 9) 8 -0.000774( 27) 5 -0.003743( 44) 0 11 H 9 0.000177( 10) 8 -0.001889( 28) 5 0.003299( 45) 0 12 H 8 -0.000273( 11) 5 0.000426( 29) 6 -0.000324( 46) 0 13 H 4 0.000006( 12) 5 -0.000066( 30) 6 -0.000043( 47) 0 14 H 3 -0.000013( 13) 4 -0.000072( 31) 5 -0.000096( 48) 0 15 H 2 -0.000011( 14) 1 0.000011( 32) 6 -0.000089( 49) 0 16 H 1 -0.000035( 15) 2 0.000076( 33) 3 -0.000067( 50) 0 17 H 9 -0.001346( 16) 2 0.005302( 34) 3 0.005228( 51) 0 18 B 8 -0.002784( 17) 2 -0.016821( 35) 3 -0.033466( 52) 0 19 H 18 -0.000416( 18) 1 0.001119( 36) 2 0.000510( 53) 0 20 H 18 -0.000259( 19) 19 0.000699( 37) 1 0.001337( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.040807244 RMS 0.009940052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 2.15306 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345723 -0.070005 -0.255916 2 6 0 -2.348349 -0.068651 1.134670 3 6 0 -1.134436 -0.070843 1.814286 4 6 0 0.066659 -0.074839 1.113084 5 6 0 0.087392 -0.083713 -0.285684 6 6 0 -1.142870 -0.080843 -0.953696 7 1 0 -1.155715 -0.080063 -2.038534 8 6 0 1.349679 -0.003208 -1.091586 9 6 0 2.634101 -0.660221 -0.573876 10 1 0 3.154743 -1.254886 -1.318097 11 1 0 2.526255 -1.175000 0.376896 12 1 0 1.176076 -0.253014 -2.133491 13 1 0 0.996743 -0.050338 1.670037 14 1 0 -1.120303 -0.062958 2.898167 15 1 0 -3.283103 -0.063092 1.682236 16 1 0 -3.282239 -0.064930 -0.801701 17 1 0 3.415453 0.141349 -0.309587 18 5 0 2.374750 1.170731 -0.842711 19 1 0 2.312478 1.763014 0.187416 20 1 0 3.056809 1.555308 -1.739151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390589 0.000000 3 C 2.398531 1.391211 0.000000 4 C 2.773764 2.415112 1.390801 0.000000 5 C 2.433335 2.819657 2.429588 1.398950 0.000000 6 C 1.390637 2.411349 2.768012 2.394697 1.399925 7 H 2.143350 3.389946 3.852889 3.380373 2.148909 8 C 3.789301 4.316933 3.823544 2.551831 1.499775 9 C 5.024749 5.300368 4.500284 3.127342 2.627003 10 H 5.726019 6.140622 5.441583 4.103585 3.441826 11 H 5.035637 5.055690 4.084839 2.793196 2.752812 12 H 3.995229 4.810036 4.577837 3.435521 2.151346 13 H 3.857688 3.387712 2.136153 1.084368 2.157053 14 H 3.383776 2.148965 1.084002 2.143721 3.405270 15 H 2.152942 1.083339 2.152735 3.397789 3.902995 16 H 1.083960 2.149814 3.384742 3.857670 3.408964 17 H 5.765302 5.945704 5.025669 3.644881 3.335748 18 B 4.915956 5.268185 4.573349 3.271676 2.667567 19 H 5.025469 5.096627 4.229770 3.046026 2.930057 20 H 5.833437 6.333390 5.730429 4.442255 3.690040 6 7 8 9 10 6 C 0.000000 7 H 1.084915 0.000000 8 C 2.497566 2.679480 0.000000 9 C 3.839981 4.104207 1.532786 0.000000 10 H 4.469970 4.525405 2.208226 1.085614 0.000000 11 H 4.053410 4.537631 2.216724 1.086551 1.809524 12 H 2.607503 2.340124 1.085407 2.173490 2.362993 13 H 3.385682 4.288060 2.784482 2.843948 3.877737 14 H 3.851970 4.936857 4.692814 5.148529 6.121567 15 H 3.395446 4.286047 5.400031 6.360810 7.201960 16 H 2.144821 2.460099 4.641390 5.950576 6.566384 17 H 4.608964 4.892225 2.213559 1.150163 1.741991 18 B 3.735292 3.931751 1.578241 1.868668 2.591910 19 H 4.079384 4.514438 2.383772 2.560288 3.476162 20 H 4.575066 4.528734 2.400543 2.538724 2.843249 11 12 13 14 15 11 H 0.000000 12 H 2.995845 0.000000 13 H 2.297061 3.813144 0.000000 14 H 4.570649 5.534172 2.447518 0.000000 15 H 6.057136 5.871978 4.279882 2.481167 0.000000 16 H 6.029921 4.656781 4.941598 4.285207 2.483939 17 H 1.730522 2.914954 3.131423 5.559182 6.991409 18 B 2.648178 2.264946 3.115094 5.266075 6.317355 19 H 2.951869 3.277558 2.686553 4.739866 6.072864 20 H 3.494813 2.638690 4.294710 6.447617 7.383738 16 17 18 19 20 16 H 0.000000 17 H 6.718914 0.000000 18 B 5.790515 1.557854 0.000000 19 H 5.968299 2.023206 1.189890 0.000000 20 H 6.609653 2.042440 1.190256 2.075772 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9719387 1.0797298 0.9381427 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.3530993958 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.17D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000052 -0.000270 0.000057 Rot= 1.000000 -0.000034 0.000010 0.000082 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.392984254 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15047037D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 9.27D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.19D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.53D-04 3.24D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.15D-06 1.29D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.06D-09 5.42D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.71D-12 1.82D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.82D-15 6.47D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 345 with 63 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 0.000477011 -0.000496527 0.000017886 2 6 0.000200765 0.000106881 0.000000397 3 6 0.000244066 -0.000444317 -0.000151785 4 6 0.000315013 -0.000379918 -0.000264162 5 6 0.000906887 0.000954845 -0.000156352 6 6 0.000751272 -0.000916182 0.000027060 7 1 0.000033853 -0.000039765 0.000000638 8 6 0.002554282 0.009425179 0.000448708 9 6 0.005033585 -0.009121832 0.004585755 10 1 -0.001199904 -0.001701518 -0.000009314 11 1 -0.001367475 -0.001477747 -0.000208444 12 1 0.000236978 -0.000124785 0.000226998 13 1 0.000023425 -0.000021528 -0.000022377 14 1 0.000035418 -0.000055855 -0.000012996 15 1 0.000014309 0.000050431 -0.000003114 16 1 0.000050059 -0.000042447 -0.000015718 17 1 0.000885898 -0.002431887 0.000506659 18 5 -0.010625833 0.007018725 -0.005376811 19 1 0.000844184 -0.000121715 0.000078555 20 1 0.000586205 -0.000180040 0.000328420 ------------------------------------------------------------------- Cartesian Forces: Max 0.010625833 RMS 0.002699512 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001368( 1) 3 C 2 -0.001988( 2) 1 -0.005145( 20) 4 C 3 -0.003006( 3) 2 -0.010748( 21) 1 -0.040390( 38) 0 5 C 4 -0.001165( 4) 3 -0.008824( 22) 2 -0.019505( 39) 0 6 C 1 0.002050( 5) 2 0.000983( 23) 3 -0.017725( 40) 0 7 H 6 -0.000001( 6) 1 0.000070( 24) 2 -0.000071( 41) 0 8 C 5 -0.002867( 7) 6 0.003308( 25) 1 -0.005460( 42) 0 9 C 8 0.010091( 8) 5 -0.018378( 26) 6 0.026580( 43) 0 10 H 9 -0.000154( 9) 8 -0.000751( 27) 5 -0.003609( 44) 0 11 H 9 0.000168( 10) 8 -0.001843( 28) 5 0.003177( 45) 0 12 H 8 -0.000257( 11) 5 0.000419( 29) 6 -0.000230( 46) 0 13 H 4 0.000008( 12) 5 -0.000064( 30) 6 -0.000039( 47) 0 14 H 3 -0.000013( 13) 4 -0.000073( 31) 5 -0.000099( 48) 0 15 H 2 -0.000014( 14) 1 0.000009( 32) 6 -0.000089( 49) 0 16 H 1 -0.000036( 15) 2 0.000080( 33) 3 -0.000075( 50) 0 17 H 9 -0.001288( 16) 2 0.005120( 34) 3 0.005094( 51) 0 18 B 8 -0.002212( 17) 2 -0.016569( 35) 3 -0.032972( 52) 0 19 H 18 -0.000354( 18) 1 0.001023( 36) 2 0.000372( 53) 0 20 H 18 -0.000206( 19) 19 0.000579( 37) 1 0.001145( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.040389614 RMS 0.009825477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 2.19221 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345605 -0.070127 -0.255913 2 6 0 -2.348298 -0.068626 1.134668 3 6 0 -1.134375 -0.070952 1.814249 4 6 0 0.066736 -0.074928 1.113023 5 6 0 0.087610 -0.083475 -0.285720 6 6 0 -1.142686 -0.081061 -0.953691 7 1 0 -1.155612 -0.080180 -2.038533 8 6 0 1.350288 -0.001006 -1.091467 9 6 0 2.635258 -0.662417 -0.572792 10 1 0 3.151340 -1.259707 -1.318124 11 1 0 2.522368 -1.179186 0.376315 12 1 0 1.176751 -0.253310 -2.132861 13 1 0 0.996812 -0.050397 1.669975 14 1 0 -1.120201 -0.063122 2.898130 15 1 0 -3.283059 -0.062947 1.682225 16 1 0 -3.282092 -0.065058 -0.801748 17 1 0 3.417958 0.134456 -0.308137 18 5 0 2.372035 1.172600 -0.844096 19 1 0 2.314753 1.762765 0.187602 20 1 0 3.058377 1.554854 -1.738300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390585 0.000000 3 C 2.398469 1.391203 0.000000 4 C 2.773698 2.415140 1.390828 0.000000 5 C 2.433434 2.819818 2.429666 1.398925 0.000000 6 C 1.390693 2.411410 2.767971 2.394587 1.399936 7 H 2.143343 3.389962 3.852852 3.380306 2.148946 8 C 3.789796 4.317383 3.823824 2.552009 1.500129 9 C 5.025954 5.301305 4.500880 3.128005 2.628325 10 H 5.723617 6.138476 5.439876 4.102311 3.440323 11 H 5.032583 5.052904 4.082598 2.791461 2.750804 12 H 3.995432 4.810075 4.577579 3.435071 2.151046 13 H 3.857614 3.387720 2.136163 1.084361 2.156962 14 H 3.383733 2.148965 1.084001 2.143727 3.405308 15 H 2.152963 1.083341 2.152752 3.397832 3.903158 16 H 1.083960 2.149813 3.384696 3.857603 3.409035 17 H 5.767429 5.947490 5.026972 3.646125 3.337546 18 B 4.913904 5.266659 4.572540 3.271244 2.666103 19 H 5.027438 5.098526 4.231428 3.047474 2.931348 20 H 5.834471 6.334175 5.730883 4.442538 3.690470 6 7 8 9 10 6 C 0.000000 7 H 1.084920 0.000000 8 C 2.498062 2.680064 0.000000 9 C 3.841343 4.105861 1.535459 0.000000 10 H 4.467738 4.523285 2.208956 1.085641 0.000000 11 H 4.050607 4.535069 2.217266 1.086554 1.809203 12 H 2.607662 2.340681 1.085482 2.174494 2.361278 13 H 3.385560 4.287990 2.784412 2.844130 3.877262 14 H 3.851928 4.936819 4.692980 5.148778 6.120022 15 H 3.395523 4.286067 5.400474 6.361677 7.199710 16 H 2.144854 2.460037 4.641874 5.951831 6.563755 17 H 4.611146 4.894679 2.215223 1.147898 1.742082 18 B 3.733221 3.929432 1.575598 1.873547 2.597718 19 H 4.081192 4.516144 2.382666 2.561724 3.478854 20 H 4.576108 4.530031 2.399304 2.540420 2.847270 11 12 13 14 15 11 H 0.000000 12 H 2.993977 0.000000 13 H 2.296746 3.812494 0.000000 14 H 4.568748 5.533807 2.447502 0.000000 15 H 6.054286 5.872054 4.279907 2.481206 0.000000 16 H 6.026680 4.657100 4.941523 4.285193 2.483974 17 H 1.730957 2.915988 3.131940 5.560042 6.993150 18 B 2.653847 2.263368 3.115688 5.265640 6.315771 19 H 2.955299 3.277827 2.687370 4.741279 6.074753 20 H 3.497697 2.639252 4.294558 6.447855 7.384516 16 17 18 19 20 16 H 0.000000 17 H 6.721170 0.000000 18 B 5.788155 1.568104 0.000000 19 H 5.970295 2.028351 1.189948 0.000000 20 H 6.610809 2.047486 1.190288 2.074922 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9686757 1.0796702 0.9382645 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.3051280683 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.17D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000045 -0.000268 0.000054 Rot= 1.000000 -0.000033 0.000009 0.000081 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.393263169 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14741129D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.40D-01 9.31D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.22D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.52D-04 3.25D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.15D-06 1.29D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.07D-09 5.46D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.72D-12 1.82D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.82D-15 6.42D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 345 with 63 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 0.000496869 -0.000514863 0.000000596 2 6 0.000220647 0.000098079 -0.000016470 3 6 0.000258236 -0.000452730 -0.000149614 4 6 0.000325599 -0.000347834 -0.000241782 5 6 0.000895032 0.001004370 -0.000142515 6 6 0.000761049 -0.000877850 0.000014969 7 1 0.000037366 -0.000041804 -0.000000283 8 6 0.002474047 0.008749901 0.000521921 9 6 0.004510692 -0.009014387 0.004360745 10 1 -0.001163092 -0.001635493 -0.000004685 11 1 -0.001326490 -0.001419224 -0.000201343 12 1 0.000231233 -0.000080691 0.000212338 13 1 0.000024291 -0.000019451 -0.000020200 14 1 0.000035298 -0.000057612 -0.000012784 15 1 0.000015742 0.000050211 -0.000005071 16 1 0.000051538 -0.000046604 -0.000016876 17 1 0.000861370 -0.002344148 0.000502916 18 5 -0.009941371 0.007140385 -0.005113428 19 1 0.000733349 -0.000054244 0.000046390 20 1 0.000498594 -0.000136011 0.000265173 ------------------------------------------------------------------- Cartesian Forces: Max 0.009941371 RMS 0.002579417 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001341( 1) 3 C 2 -0.002005( 2) 1 -0.005292( 20) 4 C 3 -0.003038( 3) 2 -0.010914( 21) 1 -0.039898( 38) 0 5 C 4 -0.001143( 4) 3 -0.008946( 22) 2 -0.019298( 39) 0 6 C 1 0.002014( 5) 2 0.000902( 23) 3 -0.017603( 40) 0 7 H 6 -0.000000( 6) 1 0.000077( 24) 2 -0.000074( 41) 0 8 C 5 -0.002932( 7) 6 0.003148( 25) 1 -0.005430( 42) 0 9 C 8 0.009492( 8) 5 -0.018155( 26) 6 0.026256( 43) 0 10 H 9 -0.000158( 9) 8 -0.000727( 27) 5 -0.003477( 44) 0 11 H 9 0.000159( 10) 8 -0.001795( 28) 5 0.003059( 45) 0 12 H 8 -0.000242( 11) 5 0.000409( 29) 6 -0.000148( 46) 0 13 H 4 0.000010( 12) 5 -0.000061( 30) 6 -0.000035( 47) 0 14 H 3 -0.000013( 13) 4 -0.000072( 31) 5 -0.000103( 48) 0 15 H 2 -0.000016( 14) 1 0.000007( 32) 6 -0.000089( 49) 0 16 H 1 -0.000036( 15) 2 0.000083( 33) 3 -0.000082( 50) 0 17 H 9 -0.001234( 16) 2 0.004932( 34) 3 0.004954( 51) 0 18 B 8 -0.001681( 17) 2 -0.016297( 35) 3 -0.032432( 52) 0 19 H 18 -0.000295( 18) 1 0.000937( 36) 2 0.000246( 53) 0 20 H 18 -0.000156( 19) 19 0.000466( 37) 1 0.000971( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.039898306 RMS 0.009697288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 2.23135 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345477 -0.070260 -0.255915 2 6 0 -2.348240 -0.068603 1.134662 3 6 0 -1.134308 -0.071068 1.814212 4 6 0 0.066820 -0.075012 1.112964 5 6 0 0.087835 -0.083215 -0.285754 6 6 0 -1.142492 -0.081278 -0.953688 7 1 0 -1.155494 -0.080310 -2.038536 8 6 0 1.350907 0.001130 -1.091326 9 6 0 2.636337 -0.664684 -0.571715 10 1 0 3.147892 -1.264551 -1.318139 11 1 0 2.518427 -1.183390 0.375730 12 1 0 1.177438 -0.253496 -2.132243 13 1 0 0.996886 -0.050453 1.669918 14 1 0 -1.120095 -0.063298 2.898091 15 1 0 -3.283010 -0.062796 1.682206 16 1 0 -3.281935 -0.065205 -0.801801 17 1 0 3.420499 0.127510 -0.306634 18 5 0 2.369378 1.174584 -0.845473 19 1 0 2.316813 1.762701 0.187704 20 1 0 3.059765 1.554509 -1.737592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390581 0.000000 3 C 2.398407 1.391195 0.000000 4 C 2.773631 2.415166 1.390853 0.000000 5 C 2.433529 2.819975 2.429740 1.398901 0.000000 6 C 1.390748 2.411472 2.767931 2.394479 1.399945 7 H 2.143337 3.389980 3.852816 3.380242 2.148981 8 C 3.790284 4.317820 3.824088 2.552170 1.500469 9 C 5.027080 5.302173 4.501420 3.128621 2.629589 10 H 5.721167 6.136285 5.438130 4.101009 3.438796 11 H 5.029473 5.050067 4.080314 2.789694 2.748768 12 H 3.995636 4.810120 4.577330 3.434632 2.150755 13 H 3.857540 3.387727 2.136173 1.084354 2.156873 14 H 3.383692 2.148965 1.084001 2.143731 3.405344 15 H 2.152984 1.083343 2.152769 3.397874 3.903317 16 H 1.083961 2.149811 3.384650 3.857536 3.409102 17 H 5.769589 5.949297 5.028288 3.647387 3.339384 18 B 4.911931 5.265203 4.571803 3.270893 2.664729 19 H 5.029264 5.100306 4.233022 3.048896 2.932561 20 H 5.835399 6.334891 5.731322 4.442829 3.690845 6 7 8 9 10 6 C 0.000000 7 H 1.084926 0.000000 8 C 2.498554 2.680650 0.000000 9 C 3.842631 4.107437 1.538062 0.000000 10 H 4.465463 4.521121 2.209649 1.085670 0.000000 11 H 4.047757 4.532457 2.217757 1.086559 1.808868 12 H 2.607820 2.341228 1.085557 2.175479 2.359595 13 H 3.385440 4.287921 2.784324 2.844291 3.876770 14 H 3.851887 4.936783 4.693128 5.148980 6.118441 15 H 3.395600 4.286088 5.400903 6.362475 7.197415 16 H 2.144887 2.459977 4.642353 5.953003 6.561075 17 H 4.613367 4.897181 2.216963 1.145752 1.742208 18 B 3.731238 3.927198 1.573125 1.878594 2.603627 19 H 4.082870 4.517715 2.381602 2.563398 3.481740 20 H 4.577037 4.531182 2.398092 2.542317 2.851457 11 12 13 14 15 11 H 0.000000 12 H 2.992137 0.000000 13 H 2.296423 3.811857 0.000000 14 H 4.566810 5.533452 2.447485 0.000000 15 H 6.051387 5.872136 4.279931 2.481245 0.000000 16 H 6.023381 4.657417 4.941449 4.285179 2.484009 17 H 1.731419 2.917076 3.132463 5.560905 6.994907 18 B 2.659623 2.261838 3.116350 5.265268 6.314251 19 H 2.958962 3.278014 2.688251 4.742659 6.076512 20 H 3.500752 2.639656 4.294472 6.448107 7.385221 16 17 18 19 20 16 H 0.000000 17 H 6.723462 0.000000 18 B 5.785872 1.578469 0.000000 19 H 5.972130 2.033800 1.190000 0.000000 20 H 6.611833 2.052826 1.190316 2.074146 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9652584 1.0796097 0.9383951 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.2558930304 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.17D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000038 -0.000266 0.000052 Rot= 1.000000 -0.000032 0.000009 0.000080 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.393529892 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14447533D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.40D-01 9.33D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.23D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.51D-04 3.26D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.15D-06 1.30D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.08D-09 5.50D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.73D-12 1.83D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.89D-15 6.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 344 with 63 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 0.000516128 -0.000531580 -0.000016733 2 6 0.000240433 0.000088259 -0.000033118 3 6 0.000271450 -0.000459527 -0.000146893 4 6 0.000335995 -0.000314341 -0.000219519 5 6 0.000883213 0.001046451 -0.000128294 6 6 0.000769986 -0.000837539 0.000003269 7 1 0.000040769 -0.000043896 -0.000001180 8 6 0.002400283 0.008108282 0.000589906 9 6 0.004008907 -0.008887444 0.004141568 10 1 -0.001126298 -0.001570500 -0.000000220 11 1 -0.001285176 -0.001362493 -0.000194547 12 1 0.000224647 -0.000042482 0.000198817 13 1 0.000025114 -0.000017593 -0.000017956 14 1 0.000035026 -0.000059314 -0.000012522 15 1 0.000017147 0.000049489 -0.000007032 16 1 0.000052953 -0.000050823 -0.000018014 17 1 0.000832787 -0.002258567 0.000497577 18 5 -0.009296755 0.007228728 -0.004860582 19 1 0.000633505 0.000009361 0.000017505 20 1 0.000419884 -0.000094470 0.000207968 ------------------------------------------------------------------- Cartesian Forces: Max 0.009296755 RMS 0.002465783 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001312( 1) 3 C 2 -0.002019( 2) 1 -0.005429( 20) 4 C 3 -0.003065( 3) 2 -0.011064( 21) 1 -0.039340( 38) 0 5 C 4 -0.001120( 4) 3 -0.009055( 22) 2 -0.019059( 39) 0 6 C 1 0.001974( 5) 2 0.000819( 23) 3 -0.017441( 40) 0 7 H 6 0.000001( 6) 1 0.000084( 24) 2 -0.000078( 41) 0 8 C 5 -0.002993( 7) 6 0.002986( 25) 1 -0.005398( 42) 0 9 C 8 0.008904( 8) 5 -0.017913( 26) 6 0.025892( 43) 0 10 H 9 -0.000160( 9) 8 -0.000703( 27) 5 -0.003347( 44) 0 11 H 9 0.000151( 10) 8 -0.001746( 28) 5 0.002943( 45) 0 12 H 8 -0.000229( 11) 5 0.000398( 29) 6 -0.000076( 46) 0 13 H 4 0.000012( 12) 5 -0.000058( 30) 6 -0.000032( 47) 0 14 H 3 -0.000013( 13) 4 -0.000072( 31) 5 -0.000106( 48) 0 15 H 2 -0.000018( 14) 1 0.000005( 32) 6 -0.000088( 49) 0 16 H 1 -0.000037( 15) 2 0.000087( 33) 3 -0.000089( 50) 0 17 H 9 -0.001185( 16) 2 0.004740( 34) 3 0.004810( 51) 0 18 B 8 -0.001193( 17) 2 -0.016006( 35) 3 -0.031849( 52) 0 19 H 18 -0.000240( 18) 1 0.000861( 36) 2 0.000131( 53) 0 20 H 18 -0.000111( 19) 19 0.000361( 37) 1 0.000815( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.039340270 RMS 0.009556712 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 2.27050 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345337 -0.070403 -0.255922 2 6 0 -2.348173 -0.068581 1.134651 3 6 0 -1.134234 -0.071190 1.814173 4 6 0 0.066911 -0.075090 1.112909 5 6 0 0.088068 -0.082933 -0.285787 6 6 0 -1.142287 -0.081494 -0.953689 7 1 0 -1.155361 -0.080452 -2.038541 8 6 0 1.351534 0.003197 -1.091161 9 6 0 2.637334 -0.667017 -0.570646 10 1 0 3.144405 -1.269411 -1.318140 11 1 0 2.514439 -1.187608 0.375139 12 1 0 1.178134 -0.253578 -2.131638 13 1 0 0.996967 -0.050506 1.669865 14 1 0 -1.119985 -0.063488 2.898052 15 1 0 -3.282953 -0.062642 1.682181 16 1 0 -3.281766 -0.065372 -0.801860 17 1 0 3.423059 0.120517 -0.305082 18 5 0 2.366782 1.176678 -0.846841 19 1 0 2.318669 1.762828 0.187723 20 1 0 3.060981 1.554274 -1.737022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390577 0.000000 3 C 2.398346 1.391189 0.000000 4 C 2.773565 2.415191 1.390875 0.000000 5 C 2.433621 2.820128 2.429813 1.398878 0.000000 6 C 1.390802 2.411533 2.767893 2.394374 1.399953 7 H 2.143333 3.389999 3.852783 3.380179 2.149015 8 C 3.790765 4.318243 3.824336 2.552315 1.500798 9 C 5.028123 5.302967 4.501900 3.129188 2.630791 10 H 5.718671 6.134052 5.436347 4.099680 3.437249 11 H 5.026312 5.047185 4.077992 2.787902 2.746708 12 H 3.995837 4.810168 4.577088 3.434205 2.150472 13 H 3.857467 3.387734 2.136181 1.084347 2.156785 14 H 3.383651 2.148967 1.084000 2.143733 3.405378 15 H 2.153004 1.083346 2.152786 3.397913 3.903472 16 H 1.083961 2.149809 3.384605 3.857469 3.409166 17 H 5.771765 5.951111 5.029604 3.648657 3.341247 18 B 4.910037 5.263819 4.571136 3.270620 2.663445 19 H 5.030955 5.101975 4.234561 3.050300 2.933706 20 H 5.836224 6.335544 5.731749 4.443129 3.691171 6 7 8 9 10 6 C 0.000000 7 H 1.084931 0.000000 8 C 2.499043 2.681239 0.000000 9 C 3.843839 4.108930 1.540586 0.000000 10 H 4.463149 4.518914 2.210302 1.085701 0.000000 11 H 4.044863 4.529798 2.218197 1.086567 1.808519 12 H 2.607975 2.341759 1.085630 2.176441 2.357947 13 H 3.385322 4.287853 2.784218 2.844430 3.876260 14 H 3.851848 4.936749 4.693259 5.149133 6.116825 15 H 3.395676 4.286110 5.401318 6.363199 7.195078 16 H 2.144919 2.459920 4.642829 5.954089 6.558347 17 H 4.615614 4.899714 2.218761 1.143721 1.742365 18 B 3.729341 3.925049 1.570821 1.883797 2.609630 19 H 4.084430 4.519161 2.380588 2.565311 3.484815 20 H 4.577861 4.532194 2.396912 2.544414 2.855804 11 12 13 14 15 11 H 0.000000 12 H 2.990326 0.000000 13 H 2.296092 3.811232 0.000000 14 H 4.564841 5.533107 2.447468 0.000000 15 H 6.048443 5.872220 4.279955 2.481285 0.000000 16 H 6.020027 4.657729 4.941376 4.285166 2.484043 17 H 1.731902 2.918209 3.132984 5.561760 6.996668 18 B 2.665499 2.260358 3.117079 5.264958 6.312795 19 H 2.962858 3.278132 2.689205 4.744013 6.078151 20 H 3.503976 2.639918 4.294456 6.448375 7.385856 16 17 18 19 20 16 H 0.000000 17 H 6.725773 0.000000 18 B 5.783667 1.588930 0.000000 19 H 5.973814 2.039539 1.190046 0.000000 20 H 6.612731 2.058449 1.190342 2.073443 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9616938 1.0795492 0.9385349 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.2055884917 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.17D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000032 -0.000263 0.000049 Rot= 1.000000 -0.000031 0.000008 0.000078 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.393785108 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14329951D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.40D-01 9.32D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.24D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.50D-04 3.26D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.09D-09 5.54D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.74D-12 1.84D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.87D-15 6.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 344 with 63 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 0.000534670 -0.000546616 -0.000033984 2 6 0.000260002 0.000077415 -0.000049515 3 6 0.000283686 -0.000464638 -0.000143639 4 6 0.000346102 -0.000279721 -0.000197475 5 6 0.000871550 0.001081332 -0.000113689 6 6 0.000778272 -0.000795610 -0.000007954 7 1 0.000044064 -0.000045952 -0.000002046 8 6 0.002332964 0.007502736 0.000652545 9 6 0.003529605 -0.008743708 0.003929050 10 1 -0.001089593 -0.001506642 0.000004003 11 1 -0.001243725 -0.001307595 -0.000187988 12 1 0.000217435 -0.000009802 0.000186481 13 1 0.000025896 -0.000015910 -0.000015680 14 1 0.000034609 -0.000060935 -0.000012213 15 1 0.000018518 0.000048264 -0.000008987 16 1 0.000054295 -0.000055060 -0.000019126 17 1 0.000800781 -0.002174958 0.000490809 18 5 -0.008693038 0.007284405 -0.004619078 19 1 0.000544214 0.000068642 -0.000008318 20 1 0.000349693 -0.000055647 0.000156803 ------------------------------------------------------------------- Cartesian Forces: Max 0.008743708 RMS 0.002358621 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001282( 1) 3 C 2 -0.002031( 2) 1 -0.005556( 20) 4 C 3 -0.003088( 3) 2 -0.011197( 21) 1 -0.038723( 38) 0 5 C 4 -0.001096( 4) 3 -0.009152( 22) 2 -0.018791( 39) 0 6 C 1 0.001934( 5) 2 0.000735( 23) 3 -0.017241( 40) 0 7 H 6 0.000002( 6) 1 0.000091( 24) 2 -0.000082( 41) 0 8 C 5 -0.003050( 7) 6 0.002822( 25) 1 -0.005362( 42) 0 9 C 8 0.008330( 8) 5 -0.017652( 26) 6 0.025494( 43) 0 10 H 9 -0.000163( 9) 8 -0.000680( 27) 5 -0.003218( 44) 0 11 H 9 0.000142( 10) 8 -0.001695( 28) 5 0.002830( 45) 0 12 H 8 -0.000216( 11) 5 0.000385( 29) 6 -0.000015( 46) 0 13 H 4 0.000014( 12) 5 -0.000054( 30) 6 -0.000029( 47) 0 14 H 3 -0.000012( 13) 4 -0.000071( 31) 5 -0.000109( 48) 0 15 H 2 -0.000020( 14) 1 0.000003( 32) 6 -0.000085( 49) 0 16 H 1 -0.000038( 15) 2 0.000090( 33) 3 -0.000097( 50) 0 17 H 9 -0.001139( 16) 2 0.004544( 34) 3 0.004661( 51) 0 18 B 8 -0.000749( 17) 2 -0.015697( 35) 3 -0.031229( 52) 0 19 H 18 -0.000190( 18) 1 0.000794( 36) 2 0.000028( 53) 0 20 H 18 -0.000069( 19) 19 0.000264( 37) 1 0.000677( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.038722692 RMS 0.009405051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 2.30965 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345187 -0.070556 -0.255934 2 6 0 -2.348099 -0.068561 1.134635 3 6 0 -1.134154 -0.071319 1.814134 4 6 0 0.067008 -0.075163 1.112858 5 6 0 0.088307 -0.082630 -0.285816 6 6 0 -1.142071 -0.081708 -0.953693 7 1 0 -1.155210 -0.080606 -2.038549 8 6 0 1.352171 0.005193 -1.090972 9 6 0 2.638247 -0.669412 -0.569588 10 1 0 3.140883 -1.274277 -1.318128 11 1 0 2.510409 -1.191835 0.374542 12 1 0 1.178836 -0.253565 -2.131045 13 1 0 0.997054 -0.050556 1.669817 14 1 0 -1.119872 -0.063691 2.898013 15 1 0 -3.282890 -0.062486 1.682148 16 1 0 -3.281585 -0.065560 -0.801924 17 1 0 3.425625 0.113487 -0.303485 18 5 0 2.364247 1.178877 -0.848199 19 1 0 2.320330 1.763148 0.187663 20 1 0 3.062033 1.554152 -1.736585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390574 0.000000 3 C 2.398287 1.391182 0.000000 4 C 2.773499 2.415214 1.390896 0.000000 5 C 2.433708 2.820276 2.429882 1.398856 0.000000 6 C 1.390856 2.411595 2.767857 2.394273 1.399961 7 H 2.143330 3.390019 3.852751 3.380120 2.149049 8 C 3.791238 4.318653 3.824566 2.552444 1.501113 9 C 5.029078 5.303682 4.502317 3.129701 2.631926 10 H 5.716132 6.131780 5.434530 4.098326 3.435682 11 H 5.023105 5.044263 4.075638 2.786087 2.744629 12 H 3.996032 4.810215 4.576852 3.433787 2.150196 13 H 3.857394 3.387741 2.136189 1.084341 2.156699 14 H 3.383611 2.148969 1.084000 2.143733 3.405411 15 H 2.153025 1.083348 2.152804 3.397950 3.903622 16 H 1.083961 2.149807 3.384561 3.857402 3.409227 17 H 5.773942 5.952917 5.030909 3.649921 3.343122 18 B 4.908220 5.262503 4.570538 3.270423 2.662250 19 H 5.032523 5.103542 4.236052 3.051693 2.934792 20 H 5.836954 6.336137 5.732168 4.443441 3.691454 6 7 8 9 10 6 C 0.000000 7 H 1.084936 0.000000 8 C 2.499528 2.681832 0.000000 9 C 3.844963 4.110335 1.543025 0.000000 10 H 4.460799 4.516666 2.210913 1.085734 0.000000 11 H 4.041931 4.527097 2.218587 1.086578 1.808156 12 H 2.608123 2.342273 1.085703 2.177373 2.356335 13 H 3.385207 4.287787 2.784093 2.844545 3.875735 14 H 3.851812 4.936717 4.693372 5.149234 6.115177 15 H 3.395752 4.286133 5.401719 6.363847 7.192702 16 H 2.144951 2.459865 4.643301 5.955084 6.555574 17 H 4.617869 4.902261 2.220602 1.141799 1.742547 18 B 3.727529 3.922985 1.568684 1.889145 2.615715 19 H 4.085879 4.520489 2.379631 2.567459 3.488075 20 H 4.578586 4.533074 2.395770 2.546706 2.860304 11 12 13 14 15 11 H 0.000000 12 H 2.988546 0.000000 13 H 2.295758 3.810618 0.000000 14 H 4.562845 5.532769 2.447450 0.000000 15 H 6.045460 5.872304 4.279978 2.481326 0.000000 16 H 6.016624 4.658032 4.941303 4.285154 2.484075 17 H 1.732399 2.919377 3.133495 5.562600 6.998420 18 B 2.671467 2.258934 3.117872 5.264709 6.311402 19 H 2.966982 3.278192 2.690235 4.745348 6.079679 20 H 3.507363 2.640051 4.294508 6.448662 7.386427 16 17 18 19 20 16 H 0.000000 17 H 6.728087 0.000000 18 B 5.781538 1.599466 0.000000 19 H 5.975358 2.045552 1.190088 0.000000 20 H 6.613512 2.064337 1.190364 2.072808 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9579897 1.0794895 0.9386843 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.1544237603 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.16D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000025 -0.000261 0.000046 Rot= 1.000000 -0.000030 0.000008 0.000077 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.394029474 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14201846D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.40D-01 9.29D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.23D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.49D-04 3.25D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.11D-09 5.58D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.75D-12 1.84D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.03D-15 6.93D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 343 with 63 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 0.000552407 -0.000559934 -0.000051053 2 6 0.000279229 0.000065548 -0.000065626 3 6 0.000294930 -0.000468016 -0.000139880 4 6 0.000355833 -0.000244263 -0.000175735 5 6 0.000860146 0.001109376 -0.000098731 6 6 0.000786070 -0.000752431 -0.000018618 7 1 0.000047251 -0.000047888 -0.000002872 8 6 0.002271691 0.006934739 0.000709743 9 6 0.003073941 -0.008585721 0.003723899 10 1 -0.001053061 -0.001444033 0.000007925 11 1 -0.001202336 -0.001254561 -0.000181612 12 1 0.000209788 0.000017775 0.000175330 13 1 0.000026636 -0.000014354 -0.000013400 14 1 0.000034056 -0.000062448 -0.000011860 15 1 0.000019848 0.000046540 -0.000010929 16 1 0.000055561 -0.000059265 -0.000020209 17 1 0.000765990 -0.002093220 0.000482792 18 5 -0.008130387 0.007308611 -0.004389417 19 1 0.000464874 0.000123253 -0.000031290 20 1 0.000287533 -0.000019709 0.000111540 ------------------------------------------------------------------- Cartesian Forces: Max 0.008585721 RMS 0.002257797 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001250( 1) 3 C 2 -0.002040( 2) 1 -0.005673( 20) 4 C 3 -0.003106( 3) 2 -0.011315( 21) 1 -0.038053( 38) 0 5 C 4 -0.001070( 4) 3 -0.009235( 22) 2 -0.018499( 39) 0 6 C 1 0.001891( 5) 2 0.000650( 23) 3 -0.017009( 40) 0 7 H 6 0.000002( 6) 1 0.000097( 24) 2 -0.000085( 41) 0 8 C 5 -0.003103( 7) 6 0.002657( 25) 1 -0.005325( 42) 0 9 C 8 0.007771( 8) 5 -0.017374( 26) 6 0.025064( 43) 0 10 H 9 -0.000164( 9) 8 -0.000656( 27) 5 -0.003092( 44) 0 11 H 9 0.000135( 10) 8 -0.001644( 28) 5 0.002721( 45) 0 12 H 8 -0.000204( 11) 5 0.000372( 29) 6 0.000036( 46) 0 13 H 4 0.000016( 12) 5 -0.000051( 30) 6 -0.000026( 47) 0 14 H 3 -0.000012( 13) 4 -0.000070( 31) 5 -0.000111( 48) 0 15 H 2 -0.000022( 14) 1 0.000001( 32) 6 -0.000082( 49) 0 16 H 1 -0.000038( 15) 2 0.000093( 33) 3 -0.000104( 50) 0 17 H 9 -0.001097( 16) 2 0.004346( 34) 3 0.004510( 51) 0 18 B 8 -0.000351( 17) 2 -0.015372( 35) 3 -0.030575( 52) 0 19 H 18 -0.000144( 18) 1 0.000735( 36) 2 -0.000064( 53) 0 20 H 18 -0.000032( 19) 19 0.000175( 37) 1 0.000556( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.038052835 RMS 0.009243651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 2.34879 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345025 -0.070719 -0.255951 2 6 0 -2.348015 -0.068544 1.134614 3 6 0 -1.134067 -0.071455 1.814094 4 6 0 0.067112 -0.075228 1.112810 5 6 0 0.088554 -0.082307 -0.285842 6 6 0 -1.141843 -0.081919 -0.953699 7 1 0 -1.155042 -0.080774 -2.038560 8 6 0 1.352819 0.007119 -1.090760 9 6 0 2.639072 -0.671864 -0.568542 10 1 0 3.137332 -1.279144 -1.318103 11 1 0 2.506346 -1.196068 0.373941 12 1 0 1.179543 -0.253464 -2.130461 13 1 0 0.997146 -0.050602 1.669775 14 1 0 -1.119756 -0.063909 2.897973 15 1 0 -3.282820 -0.062330 1.682107 16 1 0 -3.281392 -0.065771 -0.801996 17 1 0 3.428181 0.106429 -0.301847 18 5 0 2.361772 1.181175 -0.849545 19 1 0 2.321806 1.763661 0.187525 20 1 0 3.062930 1.554143 -1.736274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390570 0.000000 3 C 2.398230 1.391176 0.000000 4 C 2.773433 2.415235 1.390915 0.000000 5 C 2.433790 2.820418 2.429949 1.398835 0.000000 6 C 1.390908 2.411656 2.767824 2.394176 1.399968 7 H 2.143328 3.390040 3.852722 3.380063 2.149082 8 C 3.791704 4.319050 3.824781 2.552556 1.501418 9 C 5.029941 5.304317 4.502669 3.130159 2.632990 10 H 5.713554 6.129471 5.432681 4.096951 3.434098 11 H 5.019858 5.041305 4.073255 2.784254 2.742535 12 H 3.996219 4.810258 4.576619 3.433378 2.149924 13 H 3.857322 3.387747 2.136196 1.084334 2.156614 14 H 3.383573 2.148971 1.083999 2.143732 3.405441 15 H 2.153044 1.083350 2.152821 3.397986 3.903766 16 H 1.083961 2.149804 3.384518 3.857337 3.409284 17 H 5.776105 5.954702 5.032192 3.651169 3.344994 18 B 4.906478 5.261252 4.570005 3.270298 2.661140 19 H 5.033978 5.105015 4.237504 3.053082 2.935828 20 H 5.837594 6.336674 5.732579 4.443766 3.691697 6 7 8 9 10 6 C 0.000000 7 H 1.084942 0.000000 8 C 2.500010 2.682428 0.000000 9 C 3.845998 4.111647 1.545372 0.000000 10 H 4.458416 4.514380 2.211480 1.085769 0.000000 11 H 4.038965 4.524357 2.218926 1.086592 1.807777 12 H 2.608262 2.342767 1.085775 2.178273 2.354757 13 H 3.385096 4.287724 2.783952 2.844635 3.875194 14 H 3.851778 4.936688 4.693470 5.149283 6.113500 15 H 3.395827 4.286157 5.402107 6.364413 7.190288 16 H 2.144981 2.459813 4.643771 5.955983 6.552759 17 H 4.620119 4.904809 2.222469 1.139981 1.742751 18 B 3.725798 3.921001 1.566709 1.894627 2.621871 19 H 4.087227 4.521711 2.378736 2.569839 3.491512 20 H 4.579218 4.533830 2.394671 2.549188 2.864946 11 12 13 14 15 11 H 0.000000 12 H 2.986795 0.000000 13 H 2.295422 3.810016 0.000000 14 H 4.560826 5.532437 2.447431 0.000000 15 H 6.042442 5.872384 4.280000 2.481366 0.000000 16 H 6.013178 4.658325 4.941232 4.285142 2.484106 17 H 1.732907 2.920569 3.133988 5.563415 7.000149 18 B 2.677519 2.257565 3.118726 5.264519 6.310070 19 H 2.971330 3.278203 2.691345 4.746671 6.081106 20 H 3.510905 2.640070 4.294629 6.448968 7.386938 16 17 18 19 20 16 H 0.000000 17 H 6.730391 0.000000 18 B 5.779483 1.610056 0.000000 19 H 5.976771 2.051821 1.190126 0.000000 20 H 6.614183 2.070475 1.190385 2.072237 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9541554 1.0794317 0.9388437 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.1026176552 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.16D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000019 -0.000258 0.000043 Rot= 1.000000 -0.000029 0.000007 0.000076 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.394263617 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14063712D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.40D-01 9.24D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.21D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.47D-04 3.24D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.12D-09 5.62D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.77D-12 1.85D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.04D-15 6.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 343 with 63 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 0.000569277 -0.000571521 -0.000067846 2 6 0.000297992 0.000052668 -0.000081411 3 6 0.000305175 -0.000469641 -0.000135657 4 6 0.000365116 -0.000208251 -0.000154370 5 6 0.000849079 0.001131046 -0.000083472 6 6 0.000793514 -0.000708365 -0.000028643 7 1 0.000050336 -0.000049627 -0.000003653 8 6 0.002215782 0.006404879 0.000761430 9 6 0.002642820 -0.008415839 0.003526689 10 1 -0.001016797 -0.001382793 0.000011502 11 1 -0.001161208 -0.001203418 -0.000175384 12 1 0.000201872 0.000040724 0.000165322 13 1 0.000027334 -0.000012876 -0.000011137 14 1 0.000033381 -0.000063828 -0.000011467 15 1 0.000021128 0.000044331 -0.000012848 16 1 0.000056749 -0.000063390 -0.000021259 17 1 0.000729042 -0.002013318 0.000473714 18 5 -0.007608182 0.007303008 -0.004171815 19 1 0.000394758 0.000172969 -0.000051619 20 1 0.000232829 0.000013243 0.000071923 ------------------------------------------------------------------- Cartesian Forces: Max 0.008415839 RMS 0.002163063 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001218( 1) 3 C 2 -0.002048( 2) 1 -0.005783( 20) 4 C 3 -0.003120( 3) 2 -0.011419( 21) 1 -0.037338( 38) 0 5 C 4 -0.001044( 4) 3 -0.009307( 22) 2 -0.018185( 39) 0 6 C 1 0.001847( 5) 2 0.000563( 23) 3 -0.016746( 40) 0 7 H 6 0.000003( 6) 1 0.000104( 24) 2 -0.000088( 41) 0 8 C 5 -0.003153( 7) 6 0.002492( 25) 1 -0.005286( 42) 0 9 C 8 0.007231( 8) 5 -0.017083( 26) 6 0.024607( 43) 0 10 H 9 -0.000165( 9) 8 -0.000633( 27) 5 -0.002967( 44) 0 11 H 9 0.000127( 10) 8 -0.001592( 28) 5 0.002615( 45) 0 12 H 8 -0.000193( 11) 5 0.000357( 29) 6 0.000079( 46) 0 13 H 4 0.000017( 12) 5 -0.000048( 30) 6 -0.000024( 47) 0 14 H 3 -0.000012( 13) 4 -0.000068( 31) 5 -0.000114( 48) 0 15 H 2 -0.000024( 14) 1 -0.000001( 32) 6 -0.000079( 49) 0 16 H 1 -0.000039( 15) 2 0.000096( 33) 3 -0.000112( 50) 0 17 H 9 -0.001058( 16) 2 0.004147( 34) 3 0.004356( 51) 0 18 B 8 0.000003( 17) 2 -0.015035( 35) 3 -0.029893( 52) 0 19 H 18 -0.000103( 18) 1 0.000682( 36) 2 -0.000144( 53) 0 20 H 18 0.000001( 19) 19 0.000093( 37) 1 0.000449( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.037337873 RMS 0.009073868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 2.38794 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344851 -0.070893 -0.255974 2 6 0 -2.347923 -0.068530 1.134587 3 6 0 -1.133974 -0.071596 1.814054 4 6 0 0.067223 -0.075285 1.112767 5 6 0 0.088808 -0.081964 -0.285865 6 6 0 -1.141603 -0.082126 -0.953709 7 1 0 -1.154856 -0.080955 -2.038574 8 6 0 1.353479 0.008972 -1.090523 9 6 0 2.639806 -0.674368 -0.567509 10 1 0 3.133758 -1.284002 -1.318064 11 1 0 2.502255 -1.200303 0.373337 12 1 0 1.180251 -0.253285 -2.129887 13 1 0 0.997246 -0.050646 1.669739 14 1 0 -1.119637 -0.064140 2.897932 15 1 0 -3.282742 -0.062176 1.682058 16 1 0 -3.281186 -0.066006 -0.802074 17 1 0 3.430712 0.099350 -0.300172 18 5 0 2.359355 1.183565 -0.850880 19 1 0 2.323110 1.764364 0.187312 20 1 0 3.063681 1.554245 -1.736082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390567 0.000000 3 C 2.398174 1.391171 0.000000 4 C 2.773368 2.415254 1.390932 0.000000 5 C 2.433868 2.820554 2.430013 1.398814 0.000000 6 C 1.390959 2.411716 2.767794 2.394082 1.399974 7 H 2.143328 3.390062 3.852696 3.380009 2.149114 8 C 3.792162 4.319433 3.824981 2.552653 1.501711 9 C 5.030710 5.304867 4.502954 3.130561 2.633981 10 H 5.710939 6.127128 5.430804 4.095555 3.432499 11 H 5.016576 5.038317 4.070848 2.782409 2.740430 12 H 3.996394 4.810295 4.576387 3.432975 2.149655 13 H 3.857252 3.387752 2.136203 1.084328 2.156532 14 H 3.383537 2.148974 1.083999 2.143730 3.405470 15 H 2.153064 1.083352 2.152839 3.398018 3.903903 16 H 1.083961 2.149801 3.384476 3.857272 3.409338 17 H 5.778241 5.956454 5.033442 3.652390 3.346850 18 B 4.904807 5.260065 4.569535 3.270242 2.660111 19 H 5.035328 5.106406 4.238923 3.054472 2.936823 20 H 5.838152 6.337160 5.732987 4.444105 3.691907 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 C 2.500490 2.683027 0.000000 9 C 3.846941 4.112862 1.547623 0.000000 10 H 4.456004 4.512058 2.212002 1.085806 0.000000 11 H 4.035972 4.521583 2.219215 1.086609 1.807385 12 H 2.608390 2.343238 1.085847 2.179136 2.353215 13 H 3.384989 4.287663 2.783793 2.844700 3.874638 14 H 3.851747 4.936661 4.693552 5.149279 6.111797 15 H 3.395901 4.286182 5.402482 6.364896 7.187841 16 H 2.145010 2.459763 4.644238 5.956784 6.549906 17 H 4.622349 4.907341 2.224347 1.138263 1.742972 18 B 3.724145 3.919095 1.564891 1.900229 2.628089 19 H 4.088482 4.522833 2.377908 2.572444 3.495117 20 H 4.579763 4.534472 2.393618 2.551852 2.869721 11 12 13 14 15 11 H 0.000000 12 H 2.985074 0.000000 13 H 2.295086 3.809424 0.000000 14 H 4.558788 5.532109 2.447414 0.000000 15 H 6.039393 5.872457 4.280021 2.481406 0.000000 16 H 6.009693 4.658603 4.941161 4.285130 2.484135 17 H 1.733420 2.921777 3.134455 5.564197 7.001842 18 B 2.683646 2.256254 3.119638 5.264385 6.308795 19 H 2.975894 3.278177 2.692539 4.747989 6.082441 20 H 3.514595 2.639991 4.294817 6.449296 7.387394 16 17 18 19 20 16 H 0.000000 17 H 6.732669 0.000000 18 B 5.777500 1.620681 0.000000 19 H 5.978066 2.058323 1.190161 0.000000 20 H 6.614751 2.076841 1.190404 2.071724 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9502005 1.0793767 0.9390135 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.0503928158 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.16D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000013 -0.000255 0.000041 Rot= 1.000000 -0.000027 0.000007 0.000074 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.394488121 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.13916329D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.40D-01 9.16D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.17D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.46D-04 3.23D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.32D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.14D-09 5.66D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.79D-12 1.86D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.97D-15 6.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 344 with 63 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 0.000585247 -0.000581388 -0.000084280 2 6 0.000316175 0.000038790 -0.000096830 3 6 0.000314428 -0.000469520 -0.000131019 4 6 0.000373893 -0.000171960 -0.000133434 5 6 0.000838394 0.001146875 -0.000067981 6 6 0.000800704 -0.000663761 -0.000037959 7 1 0.000053324 -0.000051099 -0.000004381 8 6 0.002164361 0.005912951 0.000807562 9 6 0.002236874 -0.008236213 0.003337847 10 1 -0.000980903 -0.001323041 0.000014705 11 1 -0.001120536 -0.001154184 -0.000169286 12 1 0.000193821 0.000059545 0.000156383 13 1 0.000027989 -0.000011429 -0.000008911 14 1 0.000032595 -0.000065049 -0.000011041 15 1 0.000022351 0.000041658 -0.000014738 16 1 0.000057861 -0.000067389 -0.000022275 17 1 0.000690544 -0.001935266 0.000463764 18 5 -0.007125137 0.007269628 -0.003966224 19 1 0.000333061 0.000217678 -0.000069507 20 1 0.000184957 0.000043173 0.000037605 ------------------------------------------------------------------- Cartesian Forces: Max 0.008236213 RMS 0.002074083 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001184( 1) 3 C 2 -0.002053( 2) 1 -0.005885( 20) 4 C 3 -0.003130( 3) 2 -0.011508( 21) 1 -0.036585( 38) 0 5 C 4 -0.001016( 4) 3 -0.009366( 22) 2 -0.017852( 39) 0 6 C 1 0.001802( 5) 2 0.000474( 23) 3 -0.016458( 40) 0 7 H 6 0.000004( 6) 1 0.000110( 24) 2 -0.000091( 41) 0 8 C 5 -0.003199( 7) 6 0.002326( 25) 1 -0.005244( 42) 0 9 C 8 0.006712( 8) 5 -0.016780( 26) 6 0.024126( 43) 0 10 H 9 -0.000166( 9) 8 -0.000610( 27) 5 -0.002846( 44) 0 11 H 9 0.000121( 10) 8 -0.001540( 28) 5 0.002512( 45) 0 12 H 8 -0.000184( 11) 5 0.000343( 29) 6 0.000114( 46) 0 13 H 4 0.000019( 12) 5 -0.000045( 30) 6 -0.000021( 47) 0 14 H 3 -0.000011( 13) 4 -0.000067( 31) 5 -0.000116( 48) 0 15 H 2 -0.000027( 14) 1 -0.000003( 32) 6 -0.000074( 49) 0 16 H 1 -0.000039( 15) 2 0.000099( 33) 3 -0.000119( 50) 0 17 H 9 -0.001021( 16) 2 0.003948( 34) 3 0.004201( 51) 0 18 B 8 0.000313( 17) 2 -0.014685( 35) 3 -0.029187( 52) 0 19 H 18 -0.000066( 18) 1 0.000636( 36) 2 -0.000215( 53) 0 20 H 18 0.000030( 19) 19 0.000019( 37) 1 0.000357( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.036584739 RMS 0.008897030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 2.42708 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344665 -0.071077 -0.256003 2 6 0 -2.347821 -0.068520 1.134554 3 6 0 -1.133874 -0.071743 1.814014 4 6 0 0.067342 -0.075333 1.112728 5 6 0 0.089069 -0.081602 -0.285884 6 6 0 -1.141351 -0.082327 -0.953723 7 1 0 -1.154652 -0.081148 -2.038592 8 6 0 1.354151 0.010756 -1.090263 9 6 0 2.640448 -0.676921 -0.566490 10 1 0 3.130166 -1.288845 -1.318013 11 1 0 2.498141 -1.204535 0.372729 12 1 0 1.180959 -0.253034 -2.129319 13 1 0 0.997351 -0.050686 1.669710 14 1 0 -1.119517 -0.064385 2.897892 15 1 0 -3.282656 -0.062026 1.682000 16 1 0 -3.280968 -0.066265 -0.802159 17 1 0 3.433206 0.092262 -0.298465 18 5 0 2.356995 1.186041 -0.852203 19 1 0 2.324253 1.765254 0.187027 20 1 0 3.064297 1.554458 -1.736001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390563 0.000000 3 C 2.398121 1.391166 0.000000 4 C 2.773305 2.415271 1.390947 0.000000 5 C 2.433941 2.820683 2.430074 1.398795 0.000000 6 C 1.391009 2.411776 2.767767 2.393994 1.399979 7 H 2.143329 3.390084 3.852673 3.379959 2.149146 8 C 3.792614 4.319802 3.825166 2.552736 1.501994 9 C 5.031381 5.305330 4.503171 3.130904 2.634896 10 H 5.708292 6.124754 5.428900 4.094142 3.430888 11 H 5.013263 5.035301 4.068421 2.780554 2.738316 12 H 3.996555 4.810323 4.576155 3.432578 2.149387 13 H 3.857183 3.387756 2.136209 1.084322 2.156451 14 H 3.383502 2.148978 1.083999 2.143727 3.405497 15 H 2.153082 1.083353 2.152855 3.398048 3.904034 16 H 1.083962 2.149797 3.384435 3.857208 3.409388 17 H 5.780336 5.958160 5.034649 3.653573 3.348677 18 B 4.903203 5.258937 4.569124 3.270249 2.659158 19 H 5.036584 5.107720 4.240317 3.055868 2.937783 20 H 5.838632 6.337599 5.733391 4.444459 3.692088 6 7 8 9 10 6 C 0.000000 7 H 1.084952 0.000000 8 C 2.500967 2.683629 0.000000 9 C 3.847790 4.113977 1.549773 0.000000 10 H 4.453565 4.509704 2.212479 1.085845 0.000000 11 H 4.032955 4.518779 2.219458 1.086628 1.806978 12 H 2.608504 2.343684 1.085918 2.179959 2.351708 13 H 3.384885 4.287605 2.783619 2.844737 3.874071 14 H 3.851718 4.936638 4.693619 5.149222 6.110070 15 H 3.395973 4.286207 5.402843 6.365293 7.185363 16 H 2.145039 2.459717 4.644703 5.957483 6.547018 17 H 4.624545 4.909843 2.226221 1.136638 1.743206 18 B 3.722564 3.917263 1.563222 1.905939 2.634356 19 H 4.089654 4.523865 2.377148 2.575265 3.498880 20 H 4.580229 4.535008 2.392612 2.554693 2.874617 11 12 13 14 15 11 H 0.000000 12 H 2.983382 0.000000 13 H 2.294755 3.808843 0.000000 14 H 4.556736 5.531784 2.447397 0.000000 15 H 6.036318 5.872520 4.280040 2.481445 0.000000 16 H 6.006174 4.658866 4.941093 4.285120 2.484163 17 H 1.733935 2.922991 3.134890 5.564937 7.003489 18 B 2.689839 2.254999 3.120604 5.264306 6.307576 19 H 2.980666 3.278119 2.693818 4.749307 6.083693 20 H 3.518425 2.639827 4.295069 6.449645 7.387798 16 17 18 19 20 16 H 0.000000 17 H 6.734907 0.000000 18 B 5.775586 1.631322 0.000000 19 H 5.979252 2.065039 1.190193 0.000000 20 H 6.615224 2.083416 1.190423 2.071265 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9461349 1.0793256 0.9391941 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.9979703347 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.16D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000007 -0.000251 0.000038 Rot= 1.000000 -0.000026 0.000006 0.000073 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.394703530 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.13760764D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.40D-01 9.06D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.12D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.45D-04 3.20D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.32D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.16D-09 5.70D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.82D-12 1.87D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.99D-15 6.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 344 with 63 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 0.000600297 -0.000589563 -0.000100285 2 6 0.000333665 0.000023939 -0.000111843 3 6 0.000322697 -0.000467681 -0.000126024 4 6 0.000382122 -0.000135644 -0.000112967 5 6 0.000828101 0.001157444 -0.000052339 6 6 0.000807699 -0.000618943 -0.000046508 7 1 0.000056219 -0.000052248 -0.000005050 8 6 0.002116452 0.005458073 0.000848133 9 6 0.001856457 -0.008048788 0.003157652 10 1 -0.000945484 -0.001264887 0.000017519 11 1 -0.001080506 -0.001106865 -0.000163313 12 1 0.000185739 0.000074742 0.000148416 13 1 0.000028599 -0.000009968 -0.000006733 14 1 0.000031712 -0.000066089 -0.000010585 15 1 0.000023511 0.000038550 -0.000016592 16 1 0.000058898 -0.000071217 -0.000023258 17 1 0.000651064 -0.001859104 0.000453125 18 5 -0.006679443 0.007210767 -0.003772377 19 1 0.000278937 0.000257379 -0.000085147 20 1 0.000143264 0.000070104 0.000008175 ------------------------------------------------------------------- Cartesian Forces: Max 0.008048788 RMS 0.001990461 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001149( 1) 3 C 2 -0.002056( 2) 1 -0.005981( 20) 4 C 3 -0.003136( 3) 2 -0.011585( 21) 1 -0.035800( 38) 0 5 C 4 -0.000987( 4) 3 -0.009414( 22) 2 -0.017504( 39) 0 6 C 1 0.001756( 5) 2 0.000383( 23) 3 -0.016147( 40) 0 7 H 6 0.000005( 6) 1 0.000116( 24) 2 -0.000093( 41) 0 8 C 5 -0.003242( 7) 6 0.002161( 25) 1 -0.005201( 42) 0 9 C 8 0.006214( 8) 5 -0.016466( 26) 6 0.023625( 43) 0 10 H 9 -0.000166( 9) 8 -0.000587( 27) 5 -0.002727( 44) 0 11 H 9 0.000114( 10) 8 -0.001488( 28) 5 0.002412( 45) 0 12 H 8 -0.000175( 11) 5 0.000328( 29) 6 0.000142( 46) 0 13 H 4 0.000021( 12) 5 -0.000042( 30) 6 -0.000019( 47) 0 14 H 3 -0.000011( 13) 4 -0.000065( 31) 5 -0.000118( 48) 0 15 H 2 -0.000028( 14) 1 -0.000005( 32) 6 -0.000068( 49) 0 16 H 1 -0.000040( 15) 2 0.000102( 33) 3 -0.000125( 50) 0 17 H 9 -0.000987( 16) 2 0.003751( 34) 3 0.004046( 51) 0 18 B 8 0.000582( 17) 2 -0.014326( 35) 3 -0.028462( 52) 0 19 H 18 -0.000033( 18) 1 0.000594( 36) 2 -0.000276( 53) 0 20 H 18 0.000056( 19) 19 -0.000047( 37) 1 0.000277( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.035800005 RMS 0.008714411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 2.46623 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344467 -0.071270 -0.256038 2 6 0 -2.347709 -0.068515 1.134516 3 6 0 -1.133767 -0.071896 1.813973 4 6 0 0.067468 -0.075372 1.112694 5 6 0 0.089338 -0.081223 -0.285899 6 6 0 -1.141086 -0.082522 -0.953739 7 1 0 -1.154427 -0.081353 -2.038613 8 6 0 1.354835 0.012471 -1.089980 9 6 0 2.640996 -0.679518 -0.565487 10 1 0 3.126561 -1.293666 -1.317948 11 1 0 2.494011 -1.208763 0.372118 12 1 0 1.181666 -0.252720 -2.128757 13 1 0 0.997464 -0.050722 1.669688 14 1 0 -1.119396 -0.064644 2.897852 15 1 0 -3.282562 -0.061882 1.681931 16 1 0 -3.280737 -0.066549 -0.802251 17 1 0 3.435651 0.085172 -0.296728 18 5 0 2.354689 1.188594 -0.853514 19 1 0 2.325246 1.766326 0.186673 20 1 0 3.064787 1.554778 -1.736021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390560 0.000000 3 C 2.398070 1.391161 0.000000 4 C 2.773242 2.415285 1.390960 0.000000 5 C 2.434008 2.820805 2.430131 1.398776 0.000000 6 C 1.391057 2.411834 2.767743 2.393909 1.399984 7 H 2.143331 3.390108 3.852653 3.379912 2.149177 8 C 3.793060 4.320159 3.825337 2.552803 1.502267 9 C 5.031954 5.305706 4.503318 3.131187 2.635732 10 H 5.705615 6.122353 5.426974 4.092715 3.429266 11 H 5.009923 5.032263 4.065979 2.778694 2.736199 12 H 3.996699 4.810339 4.575921 3.432185 2.149120 13 H 3.857116 3.387759 2.136215 1.084317 2.156373 14 H 3.383469 2.148982 1.083998 2.143723 3.405522 15 H 2.153100 1.083355 2.152871 3.398075 3.904157 16 H 1.083962 2.149793 3.384396 3.857145 3.409434 17 H 5.782378 5.959810 5.035803 3.654710 3.350465 18 B 4.901663 5.257864 4.568769 3.270316 2.658277 19 H 5.037754 5.108968 4.241690 3.057274 2.938714 20 H 5.839042 6.337995 5.733793 4.444828 3.692242 6 7 8 9 10 6 C 0.000000 7 H 1.084956 0.000000 8 C 2.501441 2.684233 0.000000 9 C 3.848543 4.114990 1.551822 0.000000 10 H 4.451104 4.507318 2.212911 1.085886 0.000000 11 H 4.029919 4.515947 2.219654 1.086651 1.806559 12 H 2.608603 2.344104 1.085989 2.180737 2.350233 13 H 3.384786 4.287549 2.783429 2.844748 3.873492 14 H 3.851694 4.936617 4.693673 5.149110 6.108323 15 H 3.396043 4.286232 5.403191 6.365603 7.182857 16 H 2.145067 2.459675 4.645165 5.958079 6.544098 17 H 4.626695 4.912302 2.228077 1.135103 1.743451 18 B 3.721051 3.915498 1.561694 1.911747 2.640663 19 H 4.090750 4.524814 2.376457 2.578293 3.502790 20 H 4.580620 4.535445 2.391655 2.557700 2.879624 11 12 13 14 15 11 H 0.000000 12 H 2.981719 0.000000 13 H 2.294428 3.808270 0.000000 14 H 4.554673 5.531460 2.447381 0.000000 15 H 6.033220 5.872572 4.280058 2.481483 0.000000 16 H 6.002625 4.659111 4.941026 4.285109 2.484188 17 H 1.734448 2.924201 3.135286 5.565630 7.005077 18 B 2.696092 2.253800 3.121621 5.264277 6.306408 19 H 2.985637 3.278039 2.695181 4.750631 6.084871 20 H 3.522385 2.639590 4.295383 6.450015 7.388155 16 17 18 19 20 16 H 0.000000 17 H 6.737094 0.000000 18 B 5.773737 1.641960 0.000000 19 H 5.980338 2.071945 1.190223 0.000000 20 H 6.615611 2.090179 1.190441 2.070852 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9419689 1.0792794 0.9393858 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.9455650465 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.15D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.000002 -0.000248 0.000036 Rot= 1.000000 -0.000025 0.000006 0.000071 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.394910346 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.13598341D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.39D-01 8.93D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.05D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.43D-04 3.17D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.32D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.18D-09 5.74D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.85D-12 1.88D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.91D-15 6.43D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 345 with 63 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 0.000614424 -0.000596096 -0.000115796 2 6 0.000350362 0.000008144 -0.000126410 3 6 0.000330002 -0.000464176 -0.000120735 4 6 0.000389773 -0.000099530 -0.000092999 5 6 0.000818177 0.001163353 -0.000036629 6 6 0.000814522 -0.000574206 -0.000054244 7 1 0.000059023 -0.000053027 -0.000005655 8 6 0.002071064 0.005038825 0.000883171 9 6 0.001501650 -0.007855294 0.002986240 10 1 -0.000910637 -0.001208431 0.000019943 11 1 -0.001041283 -0.001061452 -0.000157471 12 1 0.000177703 0.000086802 0.000141310 13 1 0.000029162 -0.000008455 -0.000004614 14 1 0.000030747 -0.000066929 -0.000010105 15 1 0.000024600 0.000035040 -0.000018402 16 1 0.000059865 -0.000074836 -0.000024208 17 1 0.000611123 -0.001784888 0.000441970 18 5 -0.006268912 0.007128880 -0.003589828 19 1 0.000231540 0.000292166 -0.000098722 20 1 0.000107094 0.000094111 -0.000016814 ------------------------------------------------------------------- Cartesian Forces: Max 0.007855294 RMS 0.001911773 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001113( 1) 3 C 2 -0.002058( 2) 1 -0.006070( 20) 4 C 3 -0.003137( 3) 2 -0.011650( 21) 1 -0.034990( 38) 0 5 C 4 -0.000957( 4) 3 -0.009450( 22) 2 -0.017144( 39) 0 6 C 1 0.001710( 5) 2 0.000292( 23) 3 -0.015817( 40) 0 7 H 6 0.000005( 6) 1 0.000122( 24) 2 -0.000094( 41) 0 8 C 5 -0.003280( 7) 6 0.001996( 25) 1 -0.005157( 42) 0 9 C 8 0.005739( 8) 5 -0.016145( 26) 6 0.023108( 43) 0 10 H 9 -0.000166( 9) 8 -0.000565( 27) 5 -0.002611( 44) 0 11 H 9 0.000108( 10) 8 -0.001436( 28) 5 0.002316( 45) 0 12 H 8 -0.000167( 11) 5 0.000313( 29) 6 0.000164( 46) 0 13 H 4 0.000023( 12) 5 -0.000038( 30) 6 -0.000016( 47) 0 14 H 3 -0.000010( 13) 4 -0.000063( 31) 5 -0.000119( 48) 0 15 H 2 -0.000030( 14) 1 -0.000007( 32) 6 -0.000062( 49) 0 16 H 1 -0.000040( 15) 2 0.000105( 33) 3 -0.000132( 50) 0 17 H 9 -0.000954( 16) 2 0.003556( 34) 3 0.003891( 51) 0 18 B 8 0.000812( 17) 2 -0.013960( 35) 3 -0.027723( 52) 0 19 H 18 -0.000005( 18) 1 0.000557( 36) 2 -0.000328( 53) 0 20 H 18 0.000077( 19) 19 -0.000106( 37) 1 0.000208( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.034989788 RMS 0.008527207 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= -0.0000009477 Current lowest Hessian eigenvalue = 0.0000024865 Pt 64 Step number 1 out of a maximum of 20 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 2.50538 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344255 -0.071474 -0.256080 2 6 0 -2.347587 -0.068515 1.134470 3 6 0 -1.133654 -0.072053 1.813933 4 6 0 0.067602 -0.075400 1.112666 5 6 0 0.089615 -0.080827 -0.285908 6 6 0 -1.140807 -0.082710 -0.953759 7 1 0 -1.154183 -0.081569 -2.038637 8 6 0 1.355532 0.014119 -1.089674 9 6 0 2.641450 -0.682154 -0.564499 10 1 0 3.122948 -1.298459 -1.317872 11 1 0 2.489868 -1.212984 0.371506 12 1 0 1.182368 -0.252350 -2.128199 13 1 0 0.997583 -0.050753 1.669674 14 1 0 -1.119273 -0.064916 2.897812 15 1 0 -3.282461 -0.061748 1.681853 16 1 0 -3.280493 -0.066859 -0.802351 17 1 0 3.438036 0.078088 -0.294966 18 5 0 2.352435 1.191218 -0.854813 19 1 0 2.326100 1.767572 0.186254 20 1 0 3.065161 1.555203 -1.736135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390558 0.000000 3 C 2.398022 1.391156 0.000000 4 C 2.773182 2.415297 1.390972 0.000000 5 C 2.434071 2.820919 2.430185 1.398758 0.000000 6 C 1.391103 2.411891 2.767722 2.393829 1.399988 7 H 2.143335 3.390132 3.852637 3.379868 2.149207 8 C 3.793499 4.320502 3.825495 2.552858 1.502531 9 C 5.032426 5.305991 4.503396 3.131410 2.636488 10 H 5.702912 6.119926 5.425029 4.091275 3.427635 11 H 5.006562 5.029205 4.063525 2.776831 2.734079 12 H 3.996826 4.810342 4.575683 3.431796 2.148852 13 H 3.857051 3.387761 2.136220 1.084311 2.156296 14 H 3.383439 2.148986 1.083998 2.143718 3.405545 15 H 2.153117 1.083357 2.152887 3.398099 3.904273 16 H 1.083962 2.149789 3.384359 3.857084 3.409477 17 H 5.784355 5.961393 5.036898 3.655791 3.352202 18 B 4.900181 5.256841 4.568465 3.270437 2.657462 19 H 5.038846 5.110155 4.243048 3.058692 2.939622 20 H 5.839385 6.338349 5.734195 4.445210 3.692373 6 7 8 9 10 6 C 0.000000 7 H 1.084961 0.000000 8 C 2.501911 2.684838 0.000000 9 C 3.849199 4.115898 1.553767 0.000000 10 H 4.448621 4.504905 2.213299 1.085929 0.000000 11 H 4.026866 4.513092 2.219808 1.086675 1.806127 12 H 2.608684 2.344495 1.086060 2.181470 2.348792 13 H 3.384691 4.287495 2.783224 2.844731 3.872903 14 H 3.851672 4.936600 4.693714 5.148944 6.106559 15 H 3.396111 4.286258 5.403527 6.365825 7.180325 16 H 2.145094 2.459637 4.645626 5.958571 6.541150 17 H 4.628787 4.914707 2.229904 1.133651 1.743703 18 B 3.719600 3.913795 1.560300 1.917638 2.646999 19 H 4.091774 4.525685 2.375834 2.581518 3.506837 20 H 4.580943 4.535789 2.390748 2.560864 2.884730 11 12 13 14 15 11 H 0.000000 12 H 2.980084 0.000000 13 H 2.294109 3.807706 0.000000 14 H 4.552602 5.531136 2.447367 0.000000 15 H 6.030102 5.872608 4.280075 2.481521 0.000000 16 H 5.999050 4.659335 4.940962 4.285100 2.484211 17 H 1.734957 2.925400 3.135637 5.566268 7.006599 18 B 2.702395 2.252655 3.122683 5.264297 6.305287 19 H 2.990795 3.277941 2.696627 4.751964 6.085982 20 H 3.526467 2.639293 4.295754 6.450406 7.388469 16 17 18 19 20 16 H 0.000000 17 H 6.739219 0.000000 18 B 5.771948 1.652579 0.000000 19 H 5.981334 2.079021 1.190251 0.000000 20 H 6.615917 2.097110 1.190458 2.070481 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9377125 1.0792391 0.9395887 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.8933816755 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.15D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000003 -0.000245 0.000034 Rot= 1.000000 -0.000024 0.000006 0.000069 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.395109028 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.13544176D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.39D-01 8.91D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 3.96D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.42D-04 3.13D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.20D-09 5.78D-06. 48 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.87D-12 1.89D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.94D-15 6.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 345 with 63 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 0.000627627 -0.000601047 -0.000130758 2 6 0.000366176 -0.000008555 -0.000140491 3 6 0.000336364 -0.000459074 -0.000115216 4 6 0.000396827 -0.000063818 -0.000073553 5 6 0.000808571 0.001165198 -0.000020936 6 6 0.000821160 -0.000529809 -0.000061136 7 1 0.000061737 -0.000053407 -0.000006193 8 6 0.002027258 0.004653389 0.000912743 9 6 0.001172278 -0.007657260 0.002823614 10 1 -0.000876453 -0.001153754 0.000021983 11 1 -0.001003012 -0.001017925 -0.000151775 12 1 0.000169768 0.000096181 0.000134950 13 1 0.000029677 -0.000006858 -0.000002560 14 1 0.000029713 -0.000067551 -0.000009608 15 1 0.000025614 0.000031167 -0.000020163 16 1 0.000060765 -0.000078209 -0.000025127 17 1 0.000571187 -0.001712683 0.000430460 18 5 -0.005891118 0.007026494 -0.003418001 19 1 0.000190051 0.000322212 -0.000110408 20 1 0.000075812 0.000115309 -0.000037826 ------------------------------------------------------------------- Cartesian Forces: Max 0.007657260 RMS 0.001837582 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001075( 1) 3 C 2 -0.002059( 2) 1 -0.006154( 20) 4 C 3 -0.003135( 3) 2 -0.011703( 21) 1 -0.034160( 38) 0 5 C 4 -0.000926( 4) 3 -0.009476( 22) 2 -0.016773( 39) 0 6 C 1 0.001663( 5) 2 0.000198( 23) 3 -0.015471( 40) 0 7 H 6 0.000006( 6) 1 0.000127( 24) 2 -0.000095( 41) 0 8 C 5 -0.003314( 7) 6 0.001833( 25) 1 -0.005111( 42) 0 9 C 8 0.005288( 8) 5 -0.015816( 26) 6 0.022577( 43) 0 10 H 9 -0.000165( 9) 8 -0.000544( 27) 5 -0.002499( 44) 0 11 H 9 0.000103( 10) 8 -0.001386( 28) 5 0.002224( 45) 0 12 H 8 -0.000159( 11) 5 0.000299( 29) 6 0.000182( 46) 0 13 H 4 0.000024( 12) 5 -0.000035( 30) 6 -0.000013( 47) 0 14 H 3 -0.000010( 13) 4 -0.000061( 31) 5 -0.000120( 48) 0 15 H 2 -0.000032( 14) 1 -0.000009( 32) 6 -0.000055( 49) 0 16 H 1 -0.000040( 15) 2 0.000107( 33) 3 -0.000138( 50) 0 17 H 9 -0.000923( 16) 2 0.003364( 34) 3 0.003739( 51) 0 18 B 8 0.001006( 17) 2 -0.013589( 35) 3 -0.026972( 52) 0 19 H 18 0.000020( 18) 1 0.000522( 36) 2 -0.000372( 53) 0 20 H 18 0.000095( 19) 19 -0.000158( 37) 1 0.000149( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.034159689 RMS 0.008336515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 2.54452 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344031 -0.071687 -0.256129 2 6 0 -2.347455 -0.068521 1.134418 3 6 0 -1.133534 -0.072214 1.813893 4 6 0 0.067743 -0.075416 1.112643 5 6 0 0.089900 -0.080414 -0.285913 6 6 0 -1.140516 -0.082889 -0.953782 7 1 0 -1.153917 -0.081794 -2.038664 8 6 0 1.356242 0.015704 -1.089347 9 6 0 2.641811 -0.684827 -0.563527 10 1 0 3.119331 -1.303218 -1.317785 11 1 0 2.485717 -1.217196 0.370892 12 1 0 1.183066 -0.251930 -2.127643 13 1 0 0.997709 -0.050778 1.669668 14 1 0 -1.119150 -0.065202 2.897773 15 1 0 -3.282351 -0.061626 1.681765 16 1 0 -3.280235 -0.067196 -0.802459 17 1 0 3.440350 0.071019 -0.293180 18 5 0 2.350230 1.193905 -0.856100 19 1 0 2.326825 1.768985 0.185771 20 1 0 3.065426 1.555728 -1.736334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390555 0.000000 3 C 2.397978 1.391152 0.000000 4 C 2.773122 2.415306 1.390981 0.000000 5 C 2.434128 2.821024 2.430235 1.398741 0.000000 6 C 1.391148 2.411947 2.767704 2.393754 1.399991 7 H 2.143339 3.390156 3.852623 3.379827 2.149236 8 C 3.793931 4.320833 3.825640 2.552899 1.502787 9 C 5.032797 5.306187 4.503405 3.131574 2.637164 10 H 5.700185 6.117477 5.423066 4.089825 3.425998 11 H 5.003180 5.026130 4.061061 2.774969 2.731961 12 H 3.996932 4.810329 4.575440 3.431408 2.148581 13 H 3.856988 3.387762 2.136225 1.084306 2.156222 14 H 3.383411 2.148991 1.083997 2.143713 3.405567 15 H 2.153132 1.083359 2.152901 3.398120 3.904380 16 H 1.083962 2.149784 3.384324 3.857025 3.409516 17 H 5.786260 5.962902 5.037925 3.656810 3.353879 18 B 4.898752 5.255865 4.568209 3.270607 2.656708 19 H 5.039865 5.111287 4.244394 3.060124 2.940510 20 H 5.839667 6.338666 5.734595 4.445605 3.692485 6 7 8 9 10 6 C 0.000000 7 H 1.084966 0.000000 8 C 2.502379 2.685444 0.000000 9 C 3.849756 4.116701 1.555607 0.000000 10 H 4.446121 4.502465 2.213644 1.085973 0.000000 11 H 4.023801 4.510215 2.219922 1.086703 1.805685 12 H 2.608747 2.344857 1.086130 2.182154 2.347382 13 H 3.384601 4.287445 2.783007 2.844688 3.872306 14 H 3.851654 4.936587 4.693744 5.148724 6.104780 15 H 3.396176 4.286284 5.403849 6.365957 7.177770 16 H 2.145121 2.459602 4.646084 5.958958 6.538177 17 H 4.630811 4.917047 2.231691 1.132279 1.743960 18 B 3.718205 3.912149 1.559030 1.923604 2.653356 19 H 4.092734 4.526484 2.375279 2.584929 3.511009 20 H 4.581201 4.536049 2.389891 2.564178 2.889924 11 12 13 14 15 11 H 0.000000 12 H 2.978476 0.000000 13 H 2.293799 3.807150 0.000000 14 H 4.550526 5.530811 2.447355 0.000000 15 H 6.026967 5.872628 4.280091 2.481557 0.000000 16 H 5.995453 4.659538 4.940899 4.285091 2.484231 17 H 1.735458 2.926582 3.135937 5.566847 7.008046 18 B 2.708741 2.251562 3.123788 5.264362 6.304211 19 H 2.996130 3.277829 2.698155 4.753308 6.087034 20 H 3.530662 2.638944 4.296180 6.450817 7.388742 16 17 18 19 20 16 H 0.000000 17 H 6.741271 0.000000 18 B 5.770215 1.663164 0.000000 19 H 5.982247 2.086246 1.190277 0.000000 20 H 6.616148 2.104191 1.190476 2.070145 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9333752 1.0792055 0.9398032 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.8416119050 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.15D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000008 -0.000241 0.000032 Rot= 1.000000 -0.000023 0.000005 0.000068 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.395299996 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.13604362D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.39D-01 8.90D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 3.86D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.40D-04 3.08D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.22D-09 5.82D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.91D-12 1.90D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.04D-15 6.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 344 with 63 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 0.000639907 -0.000604491 -0.000145123 2 6 0.000381028 -0.000026113 -0.000154049 3 6 0.000341809 -0.000452461 -0.000109532 4 6 0.000403269 -0.000028677 -0.000054642 5 6 0.000799208 0.001163554 -0.000005342 6 6 0.000827568 -0.000485977 -0.000067169 7 1 0.000064359 -0.000053369 -0.000006661 8 6 0.001984196 0.004299678 0.000936959 9 6 0.000867937 -0.007456024 0.002669663 10 1 -0.000843010 -0.001100918 0.000023656 11 1 -0.000965813 -0.000976248 -0.000146244 12 1 0.000161969 0.000103297 0.000129222 13 1 0.000030143 -0.000005149 -0.000000575 14 1 0.000028622 -0.000067942 -0.000009100 15 1 0.000026547 0.000026973 -0.000021869 16 1 0.000061602 -0.000081309 -0.000026015 17 1 0.000531661 -0.001642550 0.000418740 18 5 -0.005543522 0.006906122 -0.003256232 19 1 0.000153703 0.000347755 -0.000120370 20 1 0.000048818 0.000133849 -0.000055317 ------------------------------------------------------------------- Cartesian Forces: Max 0.007456024 RMS 0.001767464 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.001037( 1) 3 C 2 -0.002058( 2) 1 -0.006233( 20) 4 C 3 -0.003129( 3) 2 -0.011745( 21) 1 -0.033315( 38) 0 5 C 4 -0.000894( 4) 3 -0.009491( 22) 2 -0.016395( 39) 0 6 C 1 0.001615( 5) 2 0.000104( 23) 3 -0.015111( 40) 0 7 H 6 0.000006( 6) 1 0.000132( 24) 2 -0.000095( 41) 0 8 C 5 -0.003345( 7) 6 0.001671( 25) 1 -0.005065( 42) 0 9 C 8 0.004860( 8) 5 -0.015482( 26) 6 0.022036( 43) 0 10 H 9 -0.000163( 9) 8 -0.000523( 27) 5 -0.002390( 44) 0 11 H 9 0.000098( 10) 8 -0.001336( 28) 5 0.002135( 45) 0 12 H 8 -0.000153( 11) 5 0.000284( 29) 6 0.000195( 46) 0 13 H 4 0.000025( 12) 5 -0.000032( 30) 6 -0.000010( 47) 0 14 H 3 -0.000009( 13) 4 -0.000058( 31) 5 -0.000121( 48) 0 15 H 2 -0.000034( 14) 1 -0.000011( 32) 6 -0.000048( 49) 0 16 H 1 -0.000041( 15) 2 0.000110( 33) 3 -0.000143( 50) 0 17 H 9 -0.000893( 16) 2 0.003177( 34) 3 0.003588( 51) 0 18 B 8 0.001166( 17) 2 -0.013213( 35) 3 -0.026214( 52) 0 19 H 18 0.000042( 18) 1 0.000491( 36) 2 -0.000408( 53) 0 20 H 18 0.000111( 19) 19 -0.000204( 37) 1 0.000099( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.033314775 RMS 0.008143331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 2.58367 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343793 -0.071910 -0.256185 2 6 0 -2.347312 -0.068534 1.134359 3 6 0 -1.133407 -0.072379 1.813854 4 6 0 0.067893 -0.075420 1.112627 5 6 0 0.090192 -0.079987 -0.285912 6 6 0 -1.140210 -0.083060 -0.953807 7 1 0 -1.153629 -0.082027 -2.038694 8 6 0 1.356965 0.017226 -1.088998 9 6 0 2.642078 -0.687531 -0.562572 10 1 0 3.115714 -1.307941 -1.317687 11 1 0 2.481561 -1.221397 0.370277 12 1 0 1.183758 -0.251466 -2.127090 13 1 0 0.997842 -0.050797 1.669669 14 1 0 -1.119027 -0.065500 2.897734 15 1 0 -3.282232 -0.061517 1.681665 16 1 0 -3.279963 -0.067558 -0.802575 17 1 0 3.442587 0.063970 -0.291375 18 5 0 2.348070 1.196648 -0.857376 19 1 0 2.327429 1.770557 0.185228 20 1 0 3.065592 1.556349 -1.736611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390553 0.000000 3 C 2.397936 1.391148 0.000000 4 C 2.773065 2.415312 1.390989 0.000000 5 C 2.434180 2.821122 2.430282 1.398724 0.000000 6 C 1.391191 2.412000 2.767690 2.393683 1.399994 7 H 2.143346 3.390181 3.852614 3.379790 2.149265 8 C 3.794355 4.321150 3.825772 2.552928 1.503034 9 C 5.033068 5.306293 4.503344 3.131677 2.637759 10 H 5.697436 6.115007 5.421088 4.088367 3.424356 11 H 4.999782 5.023040 4.058590 2.773110 2.729844 12 H 3.997017 4.810298 4.575190 3.431022 2.148308 13 H 3.856927 3.387762 2.136230 1.084301 2.156150 14 H 3.383385 2.148996 1.083997 2.143708 3.405587 15 H 2.153147 1.083360 2.152915 3.398137 3.904478 16 H 1.083963 2.149779 3.384291 3.856968 3.409551 17 H 5.788082 5.964328 5.038879 3.657760 3.355489 18 B 4.897372 5.254932 4.567996 3.270822 2.656008 19 H 5.040818 5.112368 4.245730 3.061569 2.941380 20 H 5.839892 6.338947 5.734994 4.446013 3.692578 6 7 8 9 10 6 C 0.000000 7 H 1.084970 0.000000 8 C 2.502841 2.686048 0.000000 9 C 3.850215 4.117398 1.557345 0.000000 10 H 4.443606 4.500001 2.213948 1.086019 0.000000 11 H 4.020726 4.507318 2.219998 1.086732 1.805233 12 H 2.608789 2.345187 1.086200 2.182788 2.346002 13 H 3.384514 4.287396 2.782776 2.844617 3.871704 14 H 3.851639 4.936577 4.693763 5.148452 6.102989 15 H 3.396239 4.286309 5.404158 6.366000 7.175194 16 H 2.145147 2.459572 4.646539 5.959240 6.535180 17 H 4.632760 4.919313 2.233430 1.130981 1.744220 18 B 3.716860 3.910553 1.557875 1.929633 2.659723 19 H 4.093632 4.527214 2.374789 2.588515 3.515294 20 H 4.581399 4.536228 2.389081 2.567631 2.895197 11 12 13 14 15 11 H 0.000000 12 H 2.976894 0.000000 13 H 2.293501 3.806601 0.000000 14 H 4.548447 5.530484 2.447345 0.000000 15 H 6.023817 5.872629 4.280105 2.481591 0.000000 16 H 5.991835 4.659718 4.940839 4.285082 2.484249 17 H 1.735951 2.927739 3.136183 5.567360 7.009410 18 B 2.715123 2.250518 3.124931 5.264469 6.303175 19 H 3.001631 3.277709 2.699759 4.754667 6.088031 20 H 3.534961 2.638554 4.296657 6.451247 7.388977 16 17 18 19 20 16 H 0.000000 17 H 6.743241 0.000000 18 B 5.768534 1.673703 0.000000 19 H 5.983082 2.093601 1.190303 0.000000 20 H 6.616311 2.111404 1.190495 2.069840 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9289664 1.0791796 0.9400294 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.7904323611 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.15D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000012 -0.000238 0.000030 Rot= 1.000000 -0.000022 0.000005 0.000066 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.395483631 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.13663610D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.39D-01 8.89D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 3.93D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.39D-04 3.02D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-09 5.86D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.94D-12 1.90D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.07D-15 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 344 with 63 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 0.000651260 -0.000606507 -0.000158847 2 6 0.000394851 -0.000044476 -0.000167046 3 6 0.000346365 -0.000444435 -0.000103745 4 6 0.000409095 0.000005757 -0.000036281 5 6 0.000790001 0.001158960 0.000010074 6 6 0.000833676 -0.000442895 -0.000072342 7 1 0.000066885 -0.000052908 -0.000007059 8 6 0.001941179 0.003975455 0.000955968 9 6 0.000588027 -0.007252749 0.002524175 10 1 -0.000810373 -0.001049965 0.000024980 11 1 -0.000929781 -0.000936377 -0.000140898 12 1 0.000154325 0.000108519 0.000124020 13 1 0.000030559 -0.000003312 0.000001338 14 1 0.000027488 -0.000068093 -0.000008585 15 1 0.000027396 0.000022502 -0.000023516 16 1 0.000062378 -0.000084112 -0.000026874 17 1 0.000492890 -0.001574544 0.000406936 18 5 -0.005223575 0.006770202 -0.003103811 19 1 0.000121799 0.000369077 -0.000128765 20 1 0.000025557 0.000149900 -0.000069722 ------------------------------------------------------------------- Cartesian Forces: Max 0.007252749 RMS 0.001701015 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000998( 1) 3 C 2 -0.002056( 2) 1 -0.006306( 20) 4 C 3 -0.003120( 3) 2 -0.011775( 21) 1 -0.032460( 38) 0 5 C 4 -0.000861( 4) 3 -0.009496( 22) 2 -0.016011( 39) 0 6 C 1 0.001567( 5) 2 0.000010( 23) 3 -0.014741( 40) 0 7 H 6 0.000006( 6) 1 0.000138( 24) 2 -0.000094( 41) 0 8 C 5 -0.003371( 7) 6 0.001511( 25) 1 -0.005017( 42) 0 9 C 8 0.004457( 8) 5 -0.015144( 26) 6 0.021488( 43) 0 10 H 9 -0.000162( 9) 8 -0.000504( 27) 5 -0.002284( 44) 0 11 H 9 0.000093( 10) 8 -0.001288( 28) 5 0.002050( 45) 0 12 H 8 -0.000147( 11) 5 0.000270( 29) 6 0.000204( 46) 0 13 H 4 0.000027( 12) 5 -0.000030( 30) 6 -0.000007( 47) 0 14 H 3 -0.000009( 13) 4 -0.000056( 31) 5 -0.000121( 48) 0 15 H 2 -0.000035( 14) 1 -0.000013( 32) 6 -0.000040( 49) 0 16 H 1 -0.000041( 15) 2 0.000112( 33) 3 -0.000148( 50) 0 17 H 9 -0.000865( 16) 2 0.002995( 34) 3 0.003441( 51) 0 18 B 8 0.001296( 17) 2 -0.012836( 35) 3 -0.025453( 52) 0 19 H 18 0.000060( 18) 1 0.000461( 36) 2 -0.000438( 53) 0 20 H 18 0.000123( 19) 19 -0.000245( 37) 1 0.000056( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.032459571 RMS 0.007948535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 2.62282 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343542 -0.072143 -0.256249 2 6 0 -2.347158 -0.068555 1.134293 3 6 0 -1.133274 -0.072547 1.813816 4 6 0 0.068050 -0.075411 1.112616 5 6 0 0.090493 -0.079545 -0.285906 6 6 0 -1.139890 -0.083221 -0.953836 7 1 0 -1.153319 -0.082266 -2.038727 8 6 0 1.357699 0.018690 -1.088630 9 6 0 2.642254 -0.690265 -0.561633 10 1 0 3.112101 -1.312621 -1.317580 11 1 0 2.477402 -1.225586 0.369662 12 1 0 1.184444 -0.250964 -2.126536 13 1 0 0.997982 -0.050808 1.669680 14 1 0 -1.118905 -0.065810 2.897696 15 1 0 -3.282106 -0.061426 1.681554 16 1 0 -3.279677 -0.067947 -0.802699 17 1 0 3.444739 0.056949 -0.289551 18 5 0 2.345953 1.199440 -0.858640 19 1 0 2.327921 1.772279 0.184629 20 1 0 3.065667 1.557063 -1.736958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390550 0.000000 3 C 2.397898 1.391144 0.000000 4 C 2.773009 2.415316 1.390996 0.000000 5 C 2.434226 2.821210 2.430326 1.398708 0.000000 6 C 1.391233 2.412052 2.767680 2.393617 1.399995 7 H 2.143353 3.390206 3.852607 3.379757 2.149292 8 C 3.794772 4.321454 3.825893 2.552946 1.503273 9 C 5.033239 5.306310 4.503215 3.131721 2.638274 10 H 5.694669 6.112519 5.419099 4.086904 3.422711 11 H 4.996368 5.019936 4.056114 2.771256 2.727731 12 H 3.997078 4.810248 4.574934 3.430636 2.148030 13 H 3.856869 3.387761 2.136235 1.084296 2.156079 14 H 3.383362 2.149001 1.083997 2.143703 3.405606 15 H 2.153160 1.083362 2.152927 3.398151 3.904567 16 H 1.083963 2.149774 3.384260 3.856912 3.409583 17 H 5.789816 5.965665 5.039754 3.658636 3.357025 18 B 4.896035 5.254035 4.567821 3.271076 2.655359 19 H 5.041709 5.113404 4.247059 3.063027 2.942234 20 H 5.840064 6.339194 5.735392 4.446431 3.692655 6 7 8 9 10 6 C 0.000000 7 H 1.084975 0.000000 8 C 2.503299 2.686650 0.000000 9 C 3.850576 4.117990 1.558982 0.000000 10 H 4.441076 4.497514 2.214212 1.086066 0.000000 11 H 4.017641 4.504403 2.220039 1.086764 1.804772 12 H 2.608810 2.345485 1.086269 2.183373 2.344651 13 H 3.384432 4.287350 2.782534 2.844519 3.871097 14 H 3.851628 4.936570 4.693772 5.148127 6.101188 15 H 3.396299 4.286335 5.404454 6.365954 7.172599 16 H 2.145173 2.459547 4.646991 5.959418 6.532162 17 H 4.634624 4.921497 2.235112 1.129752 1.744481 18 B 3.715560 3.909000 1.556827 1.935715 2.666094 19 H 4.094471 4.527878 2.374361 2.592264 3.519684 20 H 4.581541 4.536331 2.388320 2.571216 2.900538 11 12 13 14 15 11 H 0.000000 12 H 2.975338 0.000000 13 H 2.293214 3.806059 0.000000 14 H 4.546368 5.530154 2.447337 0.000000 15 H 6.020653 5.872609 4.280118 2.481624 0.000000 16 H 5.988198 4.659873 4.940782 4.285075 2.484263 17 H 1.736433 2.928867 3.136370 5.567806 7.010686 18 B 2.721536 2.249519 3.126107 5.264614 6.302176 19 H 3.007287 3.277581 2.701436 4.756040 6.088979 20 H 3.539356 2.638130 4.297179 6.451695 7.389178 16 17 18 19 20 16 H 0.000000 17 H 6.745124 0.000000 18 B 5.766899 1.684185 0.000000 19 H 5.983846 2.101068 1.190327 0.000000 20 H 6.616410 2.118732 1.190514 2.069561 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9244946 1.0791622 0.9402675 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.7400034105 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.14D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000016 -0.000234 0.000028 Rot= 1.000000 -0.000021 0.000005 0.000065 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.395660282 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.13722068D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.39D-01 8.88D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.06D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.37D-04 2.95D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-09 5.90D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.98D-12 1.91D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.10D-15 6.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 344 with 63 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 0.000661674 -0.000607184 -0.000171891 2 6 0.000407590 -0.000063583 -0.000179449 3 6 0.000350062 -0.000435103 -0.000097913 4 6 0.000414299 0.000039377 -0.000018479 5 6 0.000780852 0.001151903 0.000025239 6 6 0.000839392 -0.000400714 -0.000076669 7 1 0.000069308 -0.000052030 -0.000007387 8 6 0.001897659 0.003678431 0.000969956 9 6 0.000331785 -0.007048440 0.002386862 10 1 -0.000778588 -0.001000914 0.000025981 11 1 -0.000894983 -0.000898255 -0.000135761 12 1 0.000146849 0.000112168 0.000119246 13 1 0.000030924 -0.000001334 0.000003178 14 1 0.000026320 -0.000068001 -0.000008069 15 1 0.000028158 0.000017797 -0.000025098 16 1 0.000063094 -0.000086602 -0.000027702 17 1 0.000455159 -0.001508708 0.000395158 18 5 -0.004928798 0.006621054 -0.002960016 19 1 0.000093714 0.000386489 -0.000135740 20 1 0.000005529 0.000163648 -0.000081447 ------------------------------------------------------------------- Cartesian Forces: Max 0.007048440 RMS 0.001637865 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000958( 1) 3 C 2 -0.002053( 2) 1 -0.006373( 20) 4 C 3 -0.003106( 3) 2 -0.011794( 21) 1 -0.031598( 38) 0 5 C 4 -0.000826( 4) 3 -0.009490( 22) 2 -0.015624( 39) 0 6 C 1 0.001519( 5) 2 -0.000085( 23) 3 -0.014363( 40) 0 7 H 6 0.000007( 6) 1 0.000143( 24) 2 -0.000092( 41) 0 8 C 5 -0.003393( 7) 6 0.001353( 25) 1 -0.004969( 42) 0 9 C 8 0.004078( 8) 5 -0.014802( 26) 6 0.020934( 43) 0 10 H 9 -0.000159( 9) 8 -0.000484( 27) 5 -0.002183( 44) 0 11 H 9 0.000088( 10) 8 -0.001241( 28) 5 0.001969( 45) 0 12 H 8 -0.000141( 11) 5 0.000256( 29) 6 0.000211( 46) 0 13 H 4 0.000028( 12) 5 -0.000027( 30) 6 -0.000004( 47) 0 14 H 3 -0.000008( 13) 4 -0.000054( 31) 5 -0.000121( 48) 0 15 H 2 -0.000037( 14) 1 -0.000015( 32) 6 -0.000032( 49) 0 16 H 1 -0.000041( 15) 2 0.000114( 33) 3 -0.000153( 50) 0 17 H 9 -0.000838( 16) 2 0.002819( 34) 3 0.003297( 51) 0 18 B 8 0.001400( 17) 2 -0.012459( 35) 3 -0.024689( 52) 0 19 H 18 0.000076( 18) 1 0.000434( 36) 2 -0.000462( 53) 0 20 H 18 0.000134( 19) 19 -0.000280( 37) 1 0.000020( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.031598089 RMS 0.007752901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 2.66197 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343277 -0.072384 -0.256319 2 6 0 -2.346994 -0.068584 1.134219 3 6 0 -1.133134 -0.072718 1.813778 4 6 0 0.068216 -0.075389 1.112612 5 6 0 0.090801 -0.079089 -0.285893 6 6 0 -1.139555 -0.083373 -0.953867 7 1 0 -1.152985 -0.082510 -2.038763 8 6 0 1.358445 0.020099 -1.088242 9 6 0 2.642339 -0.693025 -0.560710 10 1 0 3.108494 -1.317257 -1.317464 11 1 0 2.473241 -1.229763 0.369046 12 1 0 1.185120 -0.250428 -2.125983 13 1 0 0.998130 -0.050809 1.669699 14 1 0 -1.118783 -0.066131 2.897659 15 1 0 -3.281971 -0.061353 1.681432 16 1 0 -3.279377 -0.068363 -0.802832 17 1 0 3.446801 0.049958 -0.287711 18 5 0 2.343876 1.202274 -0.859893 19 1 0 2.328307 1.774142 0.183976 20 1 0 3.065655 1.557864 -1.737368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390548 0.000000 3 C 2.397863 1.391141 0.000000 4 C 2.772955 2.415316 1.391001 0.000000 5 C 2.434267 2.821289 2.430365 1.398692 0.000000 6 C 1.391273 2.412101 2.767673 2.393556 1.399994 7 H 2.143362 3.390231 3.852604 3.379726 2.149318 8 C 3.795180 4.321744 3.826003 2.552953 1.503504 9 C 5.033310 5.306237 4.503018 3.131707 2.638709 10 H 5.691884 6.110015 5.417099 4.085437 3.421063 11 H 4.992940 5.016821 4.053634 2.769407 2.725622 12 H 3.997115 4.810178 4.574669 3.430250 2.147749 13 H 3.856814 3.387759 2.136241 1.084292 2.156011 14 H 3.383342 2.149007 1.083996 2.143699 3.405622 15 H 2.153172 1.083363 2.152938 3.398162 3.904647 16 H 1.083963 2.149769 3.384232 3.856859 3.409610 17 H 5.791456 5.966909 5.040547 3.659434 3.358481 18 B 4.894738 5.253173 4.567683 3.271365 2.654753 19 H 5.042541 5.114396 4.248379 3.064497 2.943072 20 H 5.840185 6.339410 5.735789 4.446858 3.692716 6 7 8 9 10 6 C 0.000000 7 H 1.084979 0.000000 8 C 2.503750 2.687247 0.000000 9 C 3.850840 4.118477 1.560519 0.000000 10 H 4.438535 4.495006 2.214438 1.086114 0.000000 11 H 4.014549 4.501472 2.220048 1.086797 1.804305 12 H 2.608808 2.345750 1.086339 2.183908 2.343330 13 H 3.384355 4.287306 2.782282 2.844396 3.870488 14 H 3.851621 4.936567 4.693772 5.147752 6.099381 15 H 3.396356 4.286359 5.404737 6.365819 7.169987 16 H 2.145198 2.459526 4.647438 5.959492 6.529126 17 H 4.636400 4.923593 2.236733 1.128589 1.744741 18 B 3.714298 3.907486 1.555878 1.941841 2.672461 19 H 4.095255 4.528479 2.373992 2.596167 3.524168 20 H 4.581629 4.536363 2.387604 2.574922 2.905938 11 12 13 14 15 11 H 0.000000 12 H 2.973806 0.000000 13 H 2.292943 3.805524 0.000000 14 H 4.544289 5.529820 2.447333 0.000000 15 H 6.017475 5.872569 4.280130 2.481655 0.000000 16 H 5.984544 4.660001 4.940727 4.285068 2.484276 17 H 1.736904 2.929962 3.136495 5.568179 7.011868 18 B 2.727972 2.248564 3.127313 5.264794 6.301210 19 H 3.013088 3.277448 2.703182 4.757427 6.089880 20 H 3.543840 2.637680 4.297744 6.452159 7.389345 16 17 18 19 20 16 H 0.000000 17 H 6.746912 0.000000 18 B 5.765306 1.694600 0.000000 19 H 5.984542 2.108631 1.190351 0.000000 20 H 6.616450 2.126161 1.190534 2.069304 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9199679 1.0791540 0.9405177 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.6904686390 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.14D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000020 -0.000231 0.000026 Rot= 1.000000 -0.000020 0.000004 0.000063 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.395830269 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.13779868D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.39D-01 8.87D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.20D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.36D-04 2.87D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-09 5.94D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.01D-12 1.92D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.14D-15 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 344 with 63 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 0.000671129 -0.000606609 -0.000184220 2 6 0.000419203 -0.000083364 -0.000191224 3 6 0.000352929 -0.000424580 -0.000092086 4 6 0.000418877 0.000072103 -0.000001250 5 6 0.000771664 0.001142823 0.000040084 6 6 0.000844611 -0.000359555 -0.000080174 7 1 0.000071619 -0.000050751 -0.000007647 8 6 0.001853242 0.003406339 0.000979150 9 6 0.000098320 -0.006843962 0.002257377 10 1 -0.000747691 -0.000953770 0.000026681 11 1 -0.000861460 -0.000861820 -0.000130850 12 1 0.000139547 0.000114518 0.000114817 13 1 0.000031239 0.000000788 0.000004943 14 1 0.000025128 -0.000067664 -0.000007556 15 1 0.000028831 0.000012904 -0.000026610 16 1 0.000063750 -0.000088768 -0.000028498 17 1 0.000418698 -0.001445072 0.000383496 18 5 -0.004656834 0.006460844 -0.002824141 19 1 0.000068906 0.000400317 -0.000141432 20 1 -0.000011709 0.000175280 -0.000090859 ------------------------------------------------------------------- Cartesian Forces: Max 0.006843962 RMS 0.001577678 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000918( 1) 3 C 2 -0.002048( 2) 1 -0.006435( 20) 4 C 3 -0.003089( 3) 2 -0.011801( 21) 1 -0.030734( 38) 0 5 C 4 -0.000791( 4) 3 -0.009474( 22) 2 -0.015234( 39) 0 6 C 1 0.001471( 5) 2 -0.000180( 23) 3 -0.013978( 40) 0 7 H 6 0.000007( 6) 1 0.000147( 24) 2 -0.000090( 41) 0 8 C 5 -0.003410( 7) 6 0.001198( 25) 1 -0.004920( 42) 0 9 C 8 0.003722( 8) 5 -0.014458( 26) 6 0.020376( 43) 0 10 H 9 -0.000157( 9) 8 -0.000466( 27) 5 -0.002084( 44) 0 11 H 9 0.000084( 10) 8 -0.001196( 28) 5 0.001890( 45) 0 12 H 8 -0.000135( 11) 5 0.000243( 29) 6 0.000215( 46) 0 13 H 4 0.000029( 12) 5 -0.000024( 30) 6 -0.000000( 47) 0 14 H 3 -0.000008( 13) 4 -0.000051( 31) 5 -0.000121( 48) 0 15 H 2 -0.000038( 14) 1 -0.000017( 32) 6 -0.000023( 49) 0 16 H 1 -0.000041( 15) 2 0.000117( 33) 3 -0.000157( 50) 0 17 H 9 -0.000812( 16) 2 0.002650( 34) 3 0.003158( 51) 0 18 B 8 0.001478( 17) 2 -0.012083( 35) 3 -0.023927( 52) 0 19 H 18 0.000090( 18) 1 0.000407( 36) 2 -0.000481( 53) 0 20 H 18 0.000142( 19) 19 -0.000310( 37) 1 -0.000011( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.030733851 RMS 0.007557096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 2.70111 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342998 -0.072634 -0.256398 2 6 0 -2.346819 -0.068623 1.134138 3 6 0 -1.132988 -0.072891 1.813741 4 6 0 0.068390 -0.075353 1.112615 5 6 0 0.091118 -0.078619 -0.285873 6 6 0 -1.139205 -0.083513 -0.953901 7 1 0 -1.152627 -0.082756 -2.038801 8 6 0 1.359201 0.021454 -1.087836 9 6 0 2.642335 -0.695808 -0.559803 10 1 0 3.104896 -1.321846 -1.317341 11 1 0 2.469080 -1.233927 0.368428 12 1 0 1.185788 -0.249862 -2.125429 13 1 0 0.998284 -0.050800 1.669728 14 1 0 -1.118662 -0.066463 2.897623 15 1 0 -3.281827 -0.061302 1.681298 16 1 0 -3.279062 -0.068804 -0.802974 17 1 0 3.448769 0.043003 -0.285855 18 5 0 2.341836 1.205145 -0.861136 19 1 0 2.328594 1.776137 0.183272 20 1 0 3.065565 1.558749 -1.737835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390546 0.000000 3 C 2.397832 1.391138 0.000000 4 C 2.772904 2.415314 1.391004 0.000000 5 C 2.434302 2.821359 2.430401 1.398677 0.000000 6 C 1.391311 2.412147 2.767669 2.393500 1.399993 7 H 2.143372 3.390255 3.852605 3.379699 2.149343 8 C 3.795579 4.322021 3.826102 2.552950 1.503727 9 C 5.033284 5.306077 4.502755 3.131636 2.639066 10 H 5.689084 6.107496 5.415092 4.083969 3.419415 11 H 4.989499 5.013694 4.051151 2.767566 2.723518 12 H 3.997126 4.810087 4.574396 3.429863 2.147462 13 H 3.856761 3.387755 2.136246 1.084288 2.155945 14 H 3.383324 2.149012 1.083996 2.143694 3.405637 15 H 2.153182 1.083365 2.152948 3.398169 3.904718 16 H 1.083963 2.149763 3.384206 3.856807 3.409634 17 H 5.792996 5.968055 5.041254 3.660149 3.359853 18 B 4.893475 5.252340 4.567575 3.271685 2.654187 19 H 5.043315 5.115346 4.249692 3.065977 2.943894 20 H 5.840258 6.339594 5.736182 4.447293 3.692763 6 7 8 9 10 6 C 0.000000 7 H 1.084984 0.000000 8 C 2.504194 2.687838 0.000000 9 C 3.851008 4.118860 1.561959 0.000000 10 H 4.435984 4.492478 2.214629 1.086163 0.000000 11 H 4.011450 4.498523 2.220027 1.086832 1.803832 12 H 2.608782 2.345979 1.086408 2.184395 2.342036 13 H 3.384281 4.287263 2.782021 2.844248 3.869878 14 H 3.851616 4.936568 4.693764 5.147327 6.097570 15 H 3.396409 4.286384 5.405007 6.365598 7.167360 16 H 2.145223 2.459509 4.647879 5.959464 6.526072 17 H 4.638082 4.925595 2.238288 1.127486 1.745000 18 B 3.713070 3.906003 1.555020 1.948004 2.678818 19 H 4.095984 4.529016 2.373678 2.600212 3.528736 20 H 4.581666 4.536327 2.386933 2.578741 2.911390 11 12 13 14 15 11 H 0.000000 12 H 2.972297 0.000000 13 H 2.292686 3.804997 0.000000 14 H 4.542212 5.529483 2.447332 0.000000 15 H 6.014284 5.872505 4.280140 2.481684 0.000000 16 H 5.980872 4.660103 4.940675 4.285062 2.484285 17 H 1.737363 2.931021 3.136556 5.568478 7.012953 18 B 2.734427 2.247650 3.128546 5.265007 6.300273 19 H 3.019023 3.277312 2.704990 4.758829 6.090738 20 H 3.548405 2.637207 4.298346 6.452639 7.389480 16 17 18 19 20 16 H 0.000000 17 H 6.748602 0.000000 18 B 5.763751 1.704940 0.000000 19 H 5.985173 2.116276 1.190375 0.000000 20 H 6.616433 2.133677 1.190555 2.069066 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9153937 1.0791557 0.9407799 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.6419548700 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.14D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000024 -0.000227 0.000025 Rot= 1.000000 -0.000020 0.000004 0.000061 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.395993881 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.13837127D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.38D-01 8.86D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.34D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.34D-04 2.85D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.31D-09 5.98D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.05D-12 1.93D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.17D-15 6.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 343 with 63 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 0.000679595 -0.000604875 -0.000195803 2 6 0.000429655 -0.000103743 -0.000202340 3 6 0.000354996 -0.000412983 -0.000086311 4 6 0.000422828 0.000103881 0.000015390 5 6 0.000762346 0.001132099 0.000054542 6 6 0.000849220 -0.000319508 -0.000082894 7 1 0.000073808 -0.000049096 -0.000007841 8 6 0.001807681 0.003156990 0.000983803 9 6 -0.000113354 -0.006640056 0.002135334 10 1 -0.000717701 -0.000908517 0.000027107 11 1 -0.000829230 -0.000827005 -0.000126182 12 1 0.000132420 0.000115799 0.000110663 13 1 0.000031503 0.000003054 0.000006631 14 1 0.000023922 -0.000067086 -0.000007050 15 1 0.000029415 0.000007865 -0.000028047 16 1 0.000064344 -0.000090607 -0.000029261 17 1 0.000383681 -0.001383652 0.000372025 18 5 -0.004405489 0.006291566 -0.002695512 19 1 0.000046907 0.000410889 -0.000145969 20 1 -0.000026546 0.000184985 -0.000098284 ------------------------------------------------------------------- Cartesian Forces: Max 0.006640056 RMS 0.001520159 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000877( 1) 3 C 2 -0.002041( 2) 1 -0.006490( 20) 4 C 3 -0.003069( 3) 2 -0.011797( 21) 1 -0.029870( 38) 0 5 C 4 -0.000756( 4) 3 -0.009447( 22) 2 -0.014845( 39) 0 6 C 1 0.001423( 5) 2 -0.000273( 23) 3 -0.013590( 40) 0 7 H 6 0.000007( 6) 1 0.000152( 24) 2 -0.000087( 41) 0 8 C 5 -0.003423( 7) 6 0.001046( 25) 1 -0.004871( 42) 0 9 C 8 0.003389( 8) 5 -0.014112( 26) 6 0.019818( 43) 0 10 H 9 -0.000154( 9) 8 -0.000448( 27) 5 -0.001990( 44) 0 11 H 9 0.000080( 10) 8 -0.001153( 28) 5 0.001816( 45) 0 12 H 8 -0.000130( 11) 5 0.000229( 29) 6 0.000217( 46) 0 13 H 4 0.000031( 12) 5 -0.000021( 30) 6 0.000004( 47) 0 14 H 3 -0.000007( 13) 4 -0.000049( 31) 5 -0.000119( 48) 0 15 H 2 -0.000040( 14) 1 -0.000019( 32) 6 -0.000014( 49) 0 16 H 1 -0.000041( 15) 2 0.000119( 33) 3 -0.000160( 50) 0 17 H 9 -0.000786( 16) 2 0.002487( 34) 3 0.003022( 51) 0 18 B 8 0.001536( 17) 2 -0.011709( 35) 3 -0.023169( 52) 0 19 H 18 0.000101( 18) 1 0.000382( 36) 2 -0.000495( 53) 0 20 H 18 0.000148( 19) 19 -0.000336( 37) 1 -0.000037( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.029869938 RMS 0.007361685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 2.74026 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342704 -0.072893 -0.256484 2 6 0 -2.346632 -0.068672 1.134048 3 6 0 -1.132835 -0.073066 1.813705 4 6 0 0.068572 -0.075301 1.112625 5 6 0 0.091443 -0.078135 -0.285847 6 6 0 -1.138840 -0.083641 -0.953937 7 1 0 -1.152245 -0.083002 -2.038841 8 6 0 1.359966 0.022760 -1.087414 9 6 0 2.642245 -0.698611 -0.558912 10 1 0 3.101309 -1.326386 -1.317211 11 1 0 2.464919 -1.238078 0.367810 12 1 0 1.186446 -0.249270 -2.124874 13 1 0 0.998446 -0.050778 1.669766 14 1 0 -1.118543 -0.066804 2.897588 15 1 0 -3.281676 -0.061275 1.681151 16 1 0 -3.278732 -0.069271 -0.803126 17 1 0 3.450640 0.036087 -0.283985 18 5 0 2.339830 1.208046 -0.862368 19 1 0 2.328785 1.778255 0.182520 20 1 0 3.065400 1.559713 -1.738353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390545 0.000000 3 C 2.397805 1.391135 0.000000 4 C 2.772855 2.415308 1.391006 0.000000 5 C 2.434330 2.821419 2.430432 1.398662 0.000000 6 C 1.391347 2.412192 2.767669 2.393448 1.399989 7 H 2.143384 3.390280 3.852608 3.379674 2.149366 8 C 3.795967 4.322283 3.826191 2.552937 1.503942 9 C 5.033161 5.305830 4.502427 3.131509 2.639346 10 H 5.686270 6.104964 5.413079 4.082501 3.417768 11 H 4.986045 5.010555 4.048667 2.765733 2.721419 12 H 3.997110 4.809972 4.574114 3.429477 2.147170 13 H 3.856710 3.387751 2.136252 1.084284 2.155881 14 H 3.383309 2.149018 1.083995 2.143690 3.405650 15 H 2.153191 1.083366 2.152957 3.398173 3.904779 16 H 1.083964 2.149757 3.384182 3.856758 3.409653 17 H 5.794435 5.969100 5.041871 3.660780 3.361139 18 B 4.892242 5.251534 4.567496 3.272031 2.653654 19 H 5.044035 5.116255 4.250996 3.067463 2.944699 20 H 5.840285 6.339749 5.736573 4.447733 3.692796 6 7 8 9 10 6 C 0.000000 7 H 1.084988 0.000000 8 C 2.504630 2.688420 0.000000 9 C 3.851082 4.119141 1.563307 0.000000 10 H 4.433424 4.489931 2.214786 1.086213 0.000000 11 H 4.008343 4.495559 2.219980 1.086869 1.803354 12 H 2.608732 2.346172 1.086477 2.184833 2.340769 13 H 3.384211 4.287223 2.781753 2.844077 3.869269 14 H 3.851615 4.936571 4.693749 5.146854 6.095756 15 H 3.396459 4.286408 5.405262 6.365290 7.164718 16 H 2.145248 2.459498 4.648313 5.959335 6.523001 17 H 4.639665 4.927499 2.239775 1.126441 1.745257 18 B 3.711871 3.904546 1.554246 1.954195 2.685159 19 H 4.096659 4.529491 2.373416 2.604389 3.533381 20 H 4.581654 4.536225 2.386305 2.582667 2.916885 11 12 13 14 15 11 H 0.000000 12 H 2.970810 0.000000 13 H 2.292447 3.804476 0.000000 14 H 4.540139 5.529141 2.447335 0.000000 15 H 6.011080 5.872417 4.280150 2.481712 0.000000 16 H 5.977184 4.660175 4.940626 4.285056 2.484291 17 H 1.737809 2.932043 3.136550 5.568701 7.013937 18 B 2.740895 2.246772 3.129800 5.265250 6.299364 19 H 3.025084 3.277173 2.706855 4.760243 6.091555 20 H 3.553047 2.636719 4.298984 6.453131 7.389586 16 17 18 19 20 16 H 0.000000 17 H 6.750189 0.000000 18 B 5.762229 1.715200 0.000000 19 H 5.985741 2.123990 1.190399 0.000000 20 H 6.616362 2.141269 1.190577 2.068844 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9107789 1.0791679 0.9410543 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.5945725767 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.13D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000028 -0.000224 0.000023 Rot= 1.000000 -0.000019 0.000004 0.000060 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.396151388 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.13893939D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.38D-01 8.84D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.49D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.33D-04 2.93D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.33D-09 6.01D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.09D-12 1.94D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.21D-15 6.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 343 with 63 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 0.000687034 -0.000602070 -0.000206613 2 6 0.000438924 -0.000124636 -0.000212767 3 6 0.000356292 -0.000400434 -0.000080625 4 6 0.000426145 0.000134679 0.000031424 5 6 0.000752812 0.001120058 0.000068553 6 6 0.000853104 -0.000280640 -0.000084874 7 1 0.000075862 -0.000047094 -0.000007972 8 6 0.001760858 0.002928314 0.000984201 9 6 -0.000304287 -0.006437358 0.002020319 10 1 -0.000688625 -0.000865125 0.000027282 11 1 -0.000798293 -0.000793740 -0.000121770 12 1 0.000125471 0.000116200 0.000106724 13 1 0.000031716 0.000005458 0.000008242 14 1 0.000022707 -0.000066275 -0.000006554 15 1 0.000029909 0.000002721 -0.000029405 16 1 0.000064872 -0.000092119 -0.000029987 17 1 0.000350236 -0.001324449 0.000360802 18 5 -0.004172744 0.006115041 -0.002573504 19 1 0.000027322 0.000418526 -0.000149468 20 1 -0.000039315 0.000192943 -0.000104009 ------------------------------------------------------------------- Cartesian Forces: Max 0.006437358 RMS 0.001465048 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000836( 1) 3 C 2 -0.002033( 2) 1 -0.006538( 20) 4 C 3 -0.003045( 3) 2 -0.011780( 21) 1 -0.029009( 38) 0 5 C 4 -0.000720( 4) 3 -0.009410( 22) 2 -0.014456( 39) 0 6 C 1 0.001374( 5) 2 -0.000366( 23) 3 -0.013198( 40) 0 7 H 6 0.000007( 6) 1 0.000156( 24) 2 -0.000083( 41) 0 8 C 5 -0.003432( 7) 6 0.000897( 25) 1 -0.004821( 42) 0 9 C 8 0.003079( 8) 5 -0.013765( 26) 6 0.019261( 43) 0 10 H 9 -0.000151( 9) 8 -0.000431( 27) 5 -0.001899( 44) 0 11 H 9 0.000076( 10) 8 -0.001111( 28) 5 0.001744( 45) 0 12 H 8 -0.000125( 11) 5 0.000216( 29) 6 0.000218( 46) 0 13 H 4 0.000032( 12) 5 -0.000019( 30) 6 0.000008( 47) 0 14 H 3 -0.000007( 13) 4 -0.000046( 31) 5 -0.000118( 48) 0 15 H 2 -0.000041( 14) 1 -0.000021( 32) 6 -0.000005( 49) 0 16 H 1 -0.000041( 15) 2 0.000120( 33) 3 -0.000162( 50) 0 17 H 9 -0.000762( 16) 2 0.002331( 34) 3 0.002892( 51) 0 18 B 8 0.001574( 17) 2 -0.011339( 35) 3 -0.022415( 52) 0 19 H 18 0.000111( 18) 1 0.000357( 36) 2 -0.000506( 53) 0 20 H 18 0.000153( 19) 19 -0.000357( 37) 1 -0.000060( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.029009028 RMS 0.007167145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 2.77941 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342397 -0.073161 -0.256579 2 6 0 -2.346435 -0.068732 1.133951 3 6 0 -1.132676 -0.073242 1.813671 4 6 0 0.068763 -0.075235 1.112643 5 6 0 0.091777 -0.077639 -0.285813 6 6 0 -1.138459 -0.083758 -0.953975 7 1 0 -1.151837 -0.083246 -2.038884 8 6 0 1.360740 0.024018 -1.086976 9 6 0 2.642071 -0.701433 -0.558036 10 1 0 3.097735 -1.330876 -1.317075 11 1 0 2.460758 -1.242217 0.367190 12 1 0 1.187093 -0.248655 -2.124318 13 1 0 0.998615 -0.050742 1.669814 14 1 0 -1.118426 -0.067153 2.897555 15 1 0 -3.281516 -0.061274 1.680991 16 1 0 -3.278386 -0.069764 -0.803287 17 1 0 3.452411 0.029213 -0.282102 18 5 0 2.337855 1.210971 -0.863589 19 1 0 2.328885 1.780488 0.181722 20 1 0 3.065166 1.560752 -1.738918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390543 0.000000 3 C 2.397781 1.391132 0.000000 4 C 2.772808 2.415300 1.391007 0.000000 5 C 2.434353 2.821468 2.430460 1.398647 0.000000 6 C 1.391381 2.412233 2.767671 2.393400 1.399984 7 H 2.143396 3.390304 3.852615 3.379652 2.149387 8 C 3.796344 4.322530 3.826269 2.552916 1.504149 9 C 5.032944 5.305499 4.502037 3.131327 2.639550 10 H 5.683444 6.102420 5.411062 4.081034 3.416122 11 H 4.982577 5.007404 4.046181 2.763908 2.719325 12 H 3.997067 4.809835 4.573823 3.429089 2.146873 13 H 3.856663 3.387746 2.136259 1.084280 2.155819 14 H 3.383297 2.149024 1.083995 2.143687 3.405662 15 H 2.153198 1.083368 2.152965 3.398174 3.904829 16 H 1.083964 2.149751 3.384162 3.856712 3.409668 17 H 5.795768 5.970042 5.042398 3.661324 3.362335 18 B 4.891034 5.250751 4.567441 3.272400 2.653151 19 H 5.044700 5.117125 4.252291 3.068953 2.945485 20 H 5.840269 6.339875 5.736959 4.448178 3.692815 6 7 8 9 10 6 C 0.000000 7 H 1.084992 0.000000 8 C 2.505055 2.688992 0.000000 9 C 3.851064 4.119321 1.564566 0.000000 10 H 4.430856 4.487366 2.214912 1.086263 0.000000 11 H 4.005230 4.492577 2.219908 1.086907 1.802873 12 H 2.608656 2.346327 1.086546 2.185225 2.339530 13 H 3.384145 4.287183 2.781478 2.843882 3.868663 14 H 3.851618 4.936578 4.693726 5.146335 6.093941 15 H 3.396505 4.286431 5.405503 6.364898 7.162062 16 H 2.145272 2.459491 4.648739 5.959108 6.519917 17 H 4.641148 4.929303 2.241191 1.125448 1.745510 18 B 3.710694 3.903110 1.553549 1.960408 2.691478 19 H 4.097279 4.529903 2.373202 2.608690 3.538094 20 H 4.581595 4.536058 2.385717 2.586692 2.922418 11 12 13 14 15 11 H 0.000000 12 H 2.969344 0.000000 13 H 2.292227 3.803963 0.000000 14 H 4.538070 5.528795 2.447341 0.000000 15 H 6.007862 5.872304 4.280158 2.481737 0.000000 16 H 5.973478 4.660218 4.940580 4.285051 2.484295 17 H 1.738243 2.933025 3.136476 5.568847 7.014819 18 B 2.747373 2.245930 3.131073 5.265519 6.298479 19 H 3.031260 3.277031 2.708772 4.761668 6.092331 20 H 3.557758 2.636218 4.299652 6.453635 7.389663 16 17 18 19 20 16 H 0.000000 17 H 6.751671 0.000000 18 B 5.760737 1.725374 0.000000 19 H 5.986249 2.131762 1.190423 0.000000 20 H 6.616241 2.148927 1.190600 2.068635 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9061295 1.0791912 0.9413408 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.5484165585 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.13D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000031 -0.000220 0.000022 Rot= 1.000000 -0.000018 0.000004 0.000058 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.396303036 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.13950373D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.38D-01 9.10D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.64D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.31D-04 3.04D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.35D-09 6.05D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.13D-12 1.95D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.25D-15 6.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 343 with 63 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 0.000693401 -0.000598285 -0.000216623 2 6 0.000446994 -0.000145952 -0.000222476 3 6 0.000356844 -0.000387052 -0.000075061 4 6 0.000428822 0.000164479 0.000046828 5 6 0.000742990 0.001106972 0.000082058 6 6 0.000856148 -0.000242996 -0.000086162 7 1 0.000077769 -0.000044781 -0.000008045 8 6 0.001712767 0.002718380 0.000980647 9 6 -0.000475570 -0.006236409 0.001911912 10 1 -0.000660461 -0.000823552 0.000027228 11 1 -0.000768627 -0.000761955 -0.000117623 12 1 0.000118702 0.000115876 0.000102957 13 1 0.000031878 0.000007990 0.000009773 14 1 0.000021492 -0.000065240 -0.000006071 15 1 0.000030315 -0.000002489 -0.000030677 16 1 0.000065328 -0.000093310 -0.000030671 17 1 0.000318449 -0.001267449 0.000349873 18 5 -0.003956763 0.005932912 -0.002457546 19 1 0.000009821 0.000423535 -0.000152036 20 1 -0.000050299 0.000199327 -0.000108284 ------------------------------------------------------------------- Cartesian Forces: Max 0.006236409 RMS 0.001412121 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000795( 1) 3 C 2 -0.002023( 2) 1 -0.006579( 20) 4 C 3 -0.003018( 3) 2 -0.011750( 21) 1 -0.028153( 38) 0 5 C 4 -0.000683( 4) 3 -0.009362( 22) 2 -0.014069( 39) 0 6 C 1 0.001326( 5) 2 -0.000456( 23) 3 -0.012806( 40) 0 7 H 6 0.000007( 6) 1 0.000160( 24) 2 -0.000079( 41) 0 8 C 5 -0.003435( 7) 6 0.000753( 25) 1 -0.004771( 42) 0 9 C 8 0.002789( 8) 5 -0.013418( 26) 6 0.018706( 43) 0 10 H 9 -0.000148( 9) 8 -0.000414( 27) 5 -0.001812( 44) 0 11 H 9 0.000072( 10) 8 -0.001071( 28) 5 0.001676( 45) 0 12 H 8 -0.000121( 11) 5 0.000204( 29) 6 0.000217( 46) 0 13 H 4 0.000033( 12) 5 -0.000016( 30) 6 0.000013( 47) 0 14 H 3 -0.000006( 13) 4 -0.000044( 31) 5 -0.000116( 48) 0 15 H 2 -0.000042( 14) 1 -0.000023( 32) 6 0.000004( 49) 0 16 H 1 -0.000042( 15) 2 0.000122( 33) 3 -0.000165( 50) 0 17 H 9 -0.000738( 16) 2 0.002182( 34) 3 0.002766( 51) 0 18 B 8 0.001596( 17) 2 -0.010974( 35) 3 -0.021669( 52) 0 19 H 18 0.000119( 18) 1 0.000333( 36) 2 -0.000512( 53) 0 20 H 18 0.000156( 19) 19 -0.000375( 37) 1 -0.000079( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.028153445 RMS 0.006973869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 2.81855 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342074 -0.073437 -0.256681 2 6 0 -2.346226 -0.068805 1.133846 3 6 0 -1.132511 -0.073417 1.813637 4 6 0 0.068962 -0.075152 1.112668 5 6 0 0.092118 -0.077130 -0.285772 6 6 0 -1.138062 -0.083862 -0.954015 7 1 0 -1.151403 -0.083486 -2.038928 8 6 0 1.361521 0.025232 -1.086524 9 6 0 2.641815 -0.704272 -0.557176 10 1 0 3.094176 -1.335314 -1.316934 11 1 0 2.456597 -1.246344 0.366568 12 1 0 1.187728 -0.248019 -2.123761 13 1 0 0.998791 -0.050691 1.669872 14 1 0 -1.118311 -0.067509 2.897523 15 1 0 -3.281348 -0.061303 1.680819 16 1 0 -3.278025 -0.070280 -0.803458 17 1 0 3.454081 0.022381 -0.280204 18 5 0 2.335910 1.213917 -0.864801 19 1 0 2.328898 1.782829 0.180882 20 1 0 3.064867 1.561862 -1.739525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390541 0.000000 3 C 2.397762 1.391129 0.000000 4 C 2.772763 2.415289 1.391006 0.000000 5 C 2.434369 2.821508 2.430483 1.398633 0.000000 6 C 1.391413 2.412271 2.767677 2.393358 1.399977 7 H 2.143409 3.390327 3.852625 3.379633 2.149405 8 C 3.796709 4.322763 3.826338 2.552887 1.504349 9 C 5.032634 5.305085 4.501585 3.131093 2.639682 10 H 5.680607 6.099864 5.409043 4.079571 3.414480 11 H 4.979096 5.004240 4.043694 2.762093 2.717235 12 H 3.996995 4.809673 4.573521 3.428701 2.146571 13 H 3.856618 3.387741 2.136266 1.084277 2.155759 14 H 3.383288 2.149030 1.083995 2.143684 3.405671 15 H 2.153204 1.083369 2.152972 3.398171 3.904869 16 H 1.083964 2.149744 3.384143 3.856668 3.409679 17 H 5.796995 5.970880 5.042834 3.661780 3.363439 18 B 4.889849 5.249987 4.567407 3.272787 2.652674 19 H 5.045312 5.117956 4.253574 3.070445 2.946251 20 H 5.840209 6.339973 5.737341 4.448625 3.692821 6 7 8 9 10 6 C 0.000000 7 H 1.084996 0.000000 8 C 2.505469 2.689551 0.000000 9 C 3.850956 4.119402 1.565739 0.000000 10 H 4.428282 4.484785 2.215009 1.086314 0.000000 11 H 4.002109 4.489579 2.219814 1.086946 1.802389 12 H 2.608554 2.346445 1.086614 2.185572 2.338316 13 H 3.384084 4.287145 2.781197 2.843666 3.868063 14 H 3.851623 4.936588 4.693698 5.145771 6.092128 15 H 3.396547 4.286453 5.405729 6.364424 7.159395 16 H 2.145296 2.459488 4.649155 5.958784 6.516818 17 H 4.642530 4.931004 2.242535 1.124506 1.745760 18 B 3.709537 3.901689 1.552922 1.966637 2.697772 19 H 4.097845 4.530252 2.373032 2.613104 3.542869 20 H 4.581489 4.535829 2.385168 2.590808 2.927981 11 12 13 14 15 11 H 0.000000 12 H 2.967898 0.000000 13 H 2.292026 3.803457 0.000000 14 H 4.536006 5.528444 2.447351 0.000000 15 H 6.004630 5.872166 4.280166 2.481761 0.000000 16 H 5.969755 4.660230 4.940536 4.285047 2.484295 17 H 1.738664 2.933969 3.136333 5.568913 7.015598 18 B 2.753856 2.245119 3.132362 5.265812 6.297615 19 H 3.037544 3.276888 2.710733 4.763102 6.093069 20 H 3.562533 2.635708 4.300347 6.454149 7.389713 16 17 18 19 20 16 H 0.000000 17 H 6.753046 0.000000 18 B 5.759270 1.735459 0.000000 19 H 5.986696 2.139582 1.190446 0.000000 20 H 6.616070 2.156642 1.190624 2.068438 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9014512 1.0792260 0.9416395 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.5035667766 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.13D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000035 -0.000217 0.000020 Rot= 1.000000 -0.000017 0.000004 0.000057 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.396449053 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14006489D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.38D-01 9.41D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.78D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.30D-04 3.15D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.38D-09 6.09D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.17D-12 1.95D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.29D-15 6.81D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 342 with 63 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 0.000698647 -0.000593604 -0.000225812 2 6 0.000453856 -0.000167595 -0.000231439 3 6 0.000356680 -0.000372956 -0.000069644 4 6 0.000430849 0.000193278 0.000061576 5 6 0.000732820 0.001093069 0.000095001 6 6 0.000858244 -0.000206609 -0.000086815 7 1 0.000079517 -0.000042195 -0.000008065 8 6 0.001663490 0.002525410 0.000973465 9 6 -0.000628312 -0.006037671 0.001809689 10 1 -0.000633195 -0.000783747 0.000026965 11 1 -0.000740197 -0.000731580 -0.000113748 12 1 0.000112117 0.000114954 0.000099325 13 1 0.000031990 0.000010636 0.000011223 14 1 0.000020282 -0.000063996 -0.000005602 15 1 0.000030634 -0.000007728 -0.000031860 16 1 0.000065708 -0.000094192 -0.000031310 17 1 0.000288369 -0.001212626 0.000339268 18 5 -0.003755892 0.005746652 -0.002347127 19 1 -0.000005869 0.000426203 -0.000153770 20 1 -0.000059739 0.000204296 -0.000111321 ------------------------------------------------------------------- Cartesian Forces: Max 0.006037671 RMS 0.001361186 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000753( 1) 3 C 2 -0.002011( 2) 1 -0.006611( 20) 4 C 3 -0.002987( 3) 2 -0.011707( 21) 1 -0.027305( 38) 0 5 C 4 -0.000646( 4) 3 -0.009303( 22) 2 -0.013684( 39) 0 6 C 1 0.001278( 5) 2 -0.000544( 23) 3 -0.012414( 40) 0 7 H 6 0.000007( 6) 1 0.000163( 24) 2 -0.000075( 41) 0 8 C 5 -0.003433( 7) 6 0.000613( 25) 1 -0.004721( 42) 0 9 C 8 0.002521( 8) 5 -0.013070( 26) 6 0.018154( 43) 0 10 H 9 -0.000145( 9) 8 -0.000399( 27) 5 -0.001728( 44) 0 11 H 9 0.000068( 10) 8 -0.001032( 28) 5 0.001611( 45) 0 12 H 8 -0.000116( 11) 5 0.000192( 29) 6 0.000215( 46) 0 13 H 4 0.000033( 12) 5 -0.000014( 30) 6 0.000017( 47) 0 14 H 3 -0.000006( 13) 4 -0.000041( 31) 5 -0.000114( 48) 0 15 H 2 -0.000043( 14) 1 -0.000025( 32) 6 0.000013( 49) 0 16 H 1 -0.000042( 15) 2 0.000124( 33) 3 -0.000166( 50) 0 17 H 9 -0.000715( 16) 2 0.002040( 34) 3 0.002646( 51) 0 18 B 8 0.001604( 17) 2 -0.010613( 35) 3 -0.020931( 52) 0 19 H 18 0.000126( 18) 1 0.000310( 36) 2 -0.000516( 53) 0 20 H 18 0.000158( 19) 19 -0.000390( 37) 1 -0.000095( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.027305199 RMS 0.006782177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 2.85770 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341737 -0.073721 -0.256792 2 6 0 -2.346006 -0.068890 1.133733 3 6 0 -1.132340 -0.073593 1.813605 4 6 0 0.069169 -0.075052 1.112701 5 6 0 0.092468 -0.076608 -0.285723 6 6 0 -1.137649 -0.083953 -0.954057 7 1 0 -1.150943 -0.083719 -2.038975 8 6 0 1.362309 0.026403 -1.086059 9 6 0 2.641480 -0.707125 -0.556330 10 1 0 3.090633 -1.339700 -1.316790 11 1 0 2.452434 -1.250460 0.365943 12 1 0 1.188350 -0.247366 -2.123203 13 1 0 0.998974 -0.050622 1.669940 14 1 0 -1.118198 -0.067872 2.897492 15 1 0 -3.281172 -0.061362 1.680633 16 1 0 -3.277648 -0.070822 -0.803639 17 1 0 3.455648 0.015594 -0.278293 18 5 0 2.333990 1.216878 -0.866003 19 1 0 2.328827 1.785268 0.180001 20 1 0 3.064505 1.563040 -1.740168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390540 0.000000 3 C 2.397746 1.391127 0.000000 4 C 2.772722 2.415275 1.391004 0.000000 5 C 2.434379 2.821537 2.430503 1.398619 0.000000 6 C 1.391442 2.412306 2.767686 2.393319 1.399968 7 H 2.143424 3.390349 3.852638 3.379617 2.149421 8 C 3.797060 4.322980 3.826398 2.552851 1.504541 9 C 5.032234 5.304590 4.501074 3.130808 2.639743 10 H 5.677759 6.097300 5.407023 4.078112 3.412842 11 H 4.975600 5.001064 4.041206 2.760286 2.715150 12 H 3.996894 4.809487 4.573210 3.428313 2.146263 13 H 3.856577 3.387735 2.136274 1.084273 2.155702 14 H 3.383281 2.149037 1.083995 2.143682 3.405679 15 H 2.153208 1.083370 2.152977 3.398164 3.904899 16 H 1.083965 2.149737 3.384128 3.856626 3.409685 17 H 5.798114 5.971612 5.043176 3.662147 3.364452 18 B 4.888682 5.249240 4.567391 3.273190 2.652217 19 H 5.045869 5.118747 4.254844 3.071933 2.946995 20 H 5.840107 6.340043 5.737716 4.449073 3.692812 6 7 8 9 10 6 C 0.000000 7 H 1.084999 0.000000 8 C 2.505871 2.690095 0.000000 9 C 3.850759 4.119387 1.566830 0.000000 10 H 4.425702 4.482188 2.215080 1.086365 0.000000 11 H 3.998979 4.486563 2.219699 1.086986 1.801903 12 H 2.608425 2.346523 1.086682 2.185877 2.337129 13 H 3.384026 4.287108 2.780913 2.843431 3.867469 14 H 3.851631 4.936601 4.693664 5.145164 6.090319 15 H 3.396585 4.286474 5.405941 6.363868 7.156716 16 H 2.145319 2.459491 4.649561 5.958366 6.513707 17 H 4.643807 4.932601 2.243808 1.123609 1.746006 18 B 3.708395 3.900279 1.552360 1.972875 2.704036 19 H 4.098357 4.530537 2.372904 2.617624 3.547698 20 H 4.581338 4.535538 2.384656 2.595009 2.933570 11 12 13 14 15 11 H 0.000000 12 H 2.966472 0.000000 13 H 2.291848 3.802960 0.000000 14 H 4.533946 5.528088 2.447366 0.000000 15 H 6.001383 5.872001 4.280173 2.481782 0.000000 16 H 5.966013 4.660210 4.940496 4.285044 2.484293 17 H 1.739072 2.934874 3.136120 5.568900 7.016271 18 B 2.760341 2.244338 3.133662 5.266126 6.296769 19 H 3.043928 3.276742 2.712733 4.764542 6.093769 20 H 3.567369 2.635193 4.301066 6.454671 7.389735 16 17 18 19 20 16 H 0.000000 17 H 6.754313 0.000000 18 B 5.757825 1.745452 0.000000 19 H 5.987084 2.147442 1.190470 0.000000 20 H 6.615852 2.164408 1.190649 2.068251 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8967491 1.0792726 0.9419503 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.4600892653 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.12D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000038 -0.000214 0.000019 Rot= 1.000000 -0.000017 0.000004 0.000056 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.396589651 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14062327D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.38D-01 9.70D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 4.91D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.28D-04 3.26D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.40D-09 6.13D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.21D-12 1.96D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.33D-15 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 342 with 63 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 0.000702723 -0.000588111 -0.000234160 2 6 0.000459510 -0.000189463 -0.000239632 3 6 0.000355825 -0.000358259 -0.000064396 4 6 0.000432217 0.000221083 0.000075638 5 6 0.000722253 0.001078529 0.000107331 6 6 0.000859292 -0.000171496 -0.000086888 7 1 0.000081093 -0.000039377 -0.000008036 8 6 0.001613179 0.002347781 0.000962987 9 6 -0.000763623 -0.005841536 0.001713238 10 1 -0.000606808 -0.000745650 0.000026512 11 1 -0.000712957 -0.000702548 -0.000110145 12 1 0.000105722 0.000113537 0.000095802 13 1 0.000032050 0.000013381 0.000012589 14 1 0.000019082 -0.000062558 -0.000005150 15 1 0.000030868 -0.000012964 -0.000032947 16 1 0.000066004 -0.000094777 -0.000031899 17 1 0.000260019 -0.001159943 0.000329010 18 5 -0.003568643 0.005557575 -0.002241792 19 1 -0.000019973 0.000426800 -0.000154761 20 1 -0.000067835 0.000207996 -0.000113302 ------------------------------------------------------------------- Cartesian Forces: Max 0.005841536 RMS 0.001312082 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000712( 1) 3 C 2 -0.001998( 2) 1 -0.006634( 20) 4 C 3 -0.002953( 3) 2 -0.011650( 21) 1 -0.026466( 38) 0 5 C 4 -0.000610( 4) 3 -0.009233( 22) 2 -0.013304( 39) 0 6 C 1 0.001230( 5) 2 -0.000628( 23) 3 -0.012023( 40) 0 7 H 6 0.000007( 6) 1 0.000167( 24) 2 -0.000070( 41) 0 8 C 5 -0.003426( 7) 6 0.000478( 25) 1 -0.004670( 42) 0 9 C 8 0.002272( 8) 5 -0.012723( 26) 6 0.017607( 43) 0 10 H 9 -0.000141( 9) 8 -0.000383( 27) 5 -0.001647( 44) 0 11 H 9 0.000064( 10) 8 -0.000995( 28) 5 0.001548( 45) 0 12 H 8 -0.000112( 11) 5 0.000180( 29) 6 0.000213( 46) 0 13 H 4 0.000034( 12) 5 -0.000012( 30) 6 0.000022( 47) 0 14 H 3 -0.000005( 13) 4 -0.000039( 31) 5 -0.000111( 48) 0 15 H 2 -0.000043( 14) 1 -0.000026( 32) 6 0.000023( 49) 0 16 H 1 -0.000041( 15) 2 0.000125( 33) 3 -0.000167( 50) 0 17 H 9 -0.000692( 16) 2 0.001905( 34) 3 0.002530( 51) 0 18 B 8 0.001600( 17) 2 -0.010259( 35) 3 -0.020203( 52) 0 19 H 18 0.000131( 18) 1 0.000287( 36) 2 -0.000516( 53) 0 20 H 18 0.000159( 19) 19 -0.000403( 37) 1 -0.000109( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026466032 RMS 0.006592329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 2.89685 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341386 -0.074013 -0.256911 2 6 0 -2.345776 -0.068991 1.133612 3 6 0 -1.132163 -0.073768 1.813574 4 6 0 0.069386 -0.074935 1.112742 5 6 0 0.092826 -0.076073 -0.285667 6 6 0 -1.137220 -0.084030 -0.954100 7 1 0 -1.150457 -0.083944 -2.039022 8 6 0 1.363101 0.027535 -1.085582 9 6 0 2.641069 -0.709991 -0.555498 10 1 0 3.087107 -1.344033 -1.316643 11 1 0 2.448270 -1.254565 0.365315 12 1 0 1.188959 -0.246697 -2.122644 13 1 0 0.999165 -0.050534 1.670019 14 1 0 -1.118088 -0.068239 2.897463 15 1 0 -3.280988 -0.061455 1.680434 16 1 0 -3.277255 -0.071386 -0.803830 17 1 0 3.457114 0.008853 -0.276367 18 5 0 2.332096 1.219850 -0.867196 19 1 0 2.328672 1.787800 0.179083 20 1 0 3.064085 1.564281 -1.740846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390538 0.000000 3 C 2.397734 1.391125 0.000000 4 C 2.772682 2.415259 1.391001 0.000000 5 C 2.434382 2.821556 2.430517 1.398606 0.000000 6 C 1.391470 2.412337 2.767698 2.393285 1.399957 7 H 2.143439 3.390371 3.852653 3.379603 2.149435 8 C 3.797397 4.323182 3.826448 2.552808 1.504725 9 C 5.031747 5.304016 4.500506 3.130475 2.639735 10 H 5.674902 6.094726 5.405004 4.076661 3.411210 11 H 4.972089 4.997873 4.038717 2.758490 2.713068 12 H 3.996763 4.809275 4.572890 3.427925 2.145951 13 H 3.856538 3.387728 2.136283 1.084270 2.155646 14 H 3.383277 2.149044 1.083994 2.143681 3.405685 15 H 2.153211 1.083372 2.152981 3.398155 3.904918 16 H 1.083965 2.149730 3.384115 3.856587 3.409686 17 H 5.799125 5.972238 5.043426 3.662424 3.365373 18 B 4.887531 5.248507 4.567391 3.273604 2.651777 19 H 5.046373 5.119498 4.256099 3.073415 2.947715 20 H 5.839965 6.340085 5.738084 4.449519 3.692789 6 7 8 9 10 6 C 0.000000 7 H 1.085003 0.000000 8 C 2.506260 2.690622 0.000000 9 C 3.850478 4.119278 1.567844 0.000000 10 H 4.423119 4.479576 2.215126 1.086417 0.000000 11 H 3.995841 4.483528 2.219566 1.087027 1.801416 12 H 2.608268 2.346561 1.086750 2.186141 2.335968 13 H 3.383971 4.287071 2.780626 2.843177 3.866884 14 H 3.851643 4.936616 4.693625 5.144516 6.088514 15 H 3.396619 4.286493 5.406137 6.363234 7.154027 16 H 2.145342 2.459498 4.649954 5.957856 6.510585 17 H 4.644982 4.934093 2.245010 1.122756 1.746248 18 B 3.707264 3.898876 1.551857 1.979117 2.710266 19 H 4.098812 4.530757 2.372812 2.622242 3.552576 20 H 4.581142 4.535187 2.384179 2.599290 2.939179 11 12 13 14 15 11 H 0.000000 12 H 2.965063 0.000000 13 H 2.291692 3.802472 0.000000 14 H 4.531893 5.527729 2.447385 0.000000 15 H 5.998120 5.871809 4.280179 2.481801 0.000000 16 H 5.962252 4.660158 4.940459 4.285042 2.484287 17 H 1.739468 2.935740 3.135835 5.568808 7.016839 18 B 2.766823 2.243585 3.134971 5.266460 6.295941 19 H 3.050405 3.276594 2.714766 4.765987 6.094431 20 H 3.572259 2.634675 4.301805 6.455200 7.389732 16 17 18 19 20 16 H 0.000000 17 H 6.755471 0.000000 18 B 5.756399 1.755352 0.000000 19 H 5.987413 2.155334 1.190494 0.000000 20 H 6.615588 2.172217 1.190675 2.068071 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8920278 1.0793315 0.9422731 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.4180370575 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.12D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000041 -0.000210 0.000018 Rot= 1.000000 -0.000016 0.000004 0.000054 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.396725030 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14117910D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.38D-01 9.98D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 5.03D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.26D-04 3.36D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.42D-09 6.17D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.25D-12 1.97D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.37D-15 6.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 342 with 63 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 0.000705580 -0.000581887 -0.000241651 2 6 0.000463959 -0.000211451 -0.000247029 3 6 0.000354306 -0.000343074 -0.000059332 4 6 0.000432914 0.000247905 0.000088981 5 6 0.000711256 0.001063500 0.000118996 6 6 0.000859204 -0.000137669 -0.000086440 7 1 0.000082487 -0.000036366 -0.000007964 8 6 0.001562034 0.002184021 0.000949549 9 6 -0.000882600 -0.005648335 0.001622162 10 1 -0.000581277 -0.000709196 0.000025885 11 1 -0.000686853 -0.000674796 -0.000106816 12 1 0.000099523 0.000111708 0.000092371 13 1 0.000032059 0.000016209 0.000013868 14 1 0.000017898 -0.000060944 -0.000004715 15 1 0.000031020 -0.000018165 -0.000033934 16 1 0.000066210 -0.000095084 -0.000032431 17 1 0.000233394 -0.001109355 0.000319113 18 5 -0.003393686 0.005366846 -0.002141142 19 1 -0.000032673 0.000425569 -0.000155088 20 1 -0.000074754 0.000210563 -0.000114384 ------------------------------------------------------------------- Cartesian Forces: Max 0.005648335 RMS 0.001264668 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000672( 1) 3 C 2 -0.001982( 2) 1 -0.006647( 20) 4 C 3 -0.002915( 3) 2 -0.011578( 21) 1 -0.025637( 38) 0 5 C 4 -0.000573( 4) 3 -0.009153( 22) 2 -0.012928( 39) 0 6 C 1 0.001183( 5) 2 -0.000710( 23) 3 -0.011635( 40) 0 7 H 6 0.000007( 6) 1 0.000170( 24) 2 -0.000064( 41) 0 8 C 5 -0.003414( 7) 6 0.000348( 25) 1 -0.004619( 42) 0 9 C 8 0.002041( 8) 5 -0.012376( 26) 6 0.017066( 43) 0 10 H 9 -0.000137( 9) 8 -0.000369( 27) 5 -0.001570( 44) 0 11 H 9 0.000060( 10) 8 -0.000959( 28) 5 0.001489( 45) 0 12 H 8 -0.000107( 11) 5 0.000168( 29) 6 0.000209( 46) 0 13 H 4 0.000035( 12) 5 -0.000009( 30) 6 0.000027( 47) 0 14 H 3 -0.000005( 13) 4 -0.000036( 31) 5 -0.000109( 48) 0 15 H 2 -0.000044( 14) 1 -0.000028( 32) 6 0.000032( 49) 0 16 H 1 -0.000041( 15) 2 0.000126( 33) 3 -0.000168( 50) 0 17 H 9 -0.000670( 16) 2 0.001777( 34) 3 0.002419( 51) 0 18 B 8 0.001585( 17) 2 -0.009911( 35) 3 -0.019486( 52) 0 19 H 18 0.000135( 18) 1 0.000265( 36) 2 -0.000515( 53) 0 20 H 18 0.000159( 19) 19 -0.000412( 37) 1 -0.000120( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025637443 RMS 0.006404530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 2.93600 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341019 -0.074313 -0.257038 2 6 0 -2.345534 -0.069106 1.133482 3 6 0 -1.131979 -0.073942 1.813545 4 6 0 0.069610 -0.074800 1.112792 5 6 0 0.093192 -0.075526 -0.285602 6 6 0 -1.136775 -0.084093 -0.954144 7 1 0 -1.149944 -0.084159 -2.039071 8 6 0 1.363897 0.028628 -1.085093 9 6 0 2.640584 -0.712868 -0.554679 10 1 0 3.083599 -1.348313 -1.316494 11 1 0 2.444102 -1.258662 0.364681 12 1 0 1.189554 -0.246015 -2.122084 13 1 0 0.999363 -0.050425 1.670109 14 1 0 -1.117982 -0.068610 2.897435 15 1 0 -3.280796 -0.061583 1.680222 16 1 0 -3.276846 -0.071973 -0.804032 17 1 0 3.458478 0.002158 -0.274427 18 5 0 2.330224 1.222829 -0.868379 19 1 0 2.328438 1.790416 0.178128 20 1 0 3.063610 1.565583 -1.741554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390536 0.000000 3 C 2.397726 1.391123 0.000000 4 C 2.772646 2.415240 1.390997 0.000000 5 C 2.434379 2.821564 2.430528 1.398593 0.000000 6 C 1.391495 2.412365 2.767712 2.393256 1.399942 7 H 2.143455 3.390391 3.852671 3.379591 2.149445 8 C 3.797720 4.323367 3.826489 2.552758 1.504901 9 C 5.031174 5.303366 4.499883 3.130095 2.639662 10 H 5.672038 6.092146 5.402987 4.075217 3.409584 11 H 4.968562 4.994669 4.036227 2.756703 2.710989 12 H 3.996602 4.809038 4.572559 3.427537 2.145633 13 H 3.856503 3.387721 2.136292 1.084268 2.155593 14 H 3.383275 2.149050 1.083994 2.143680 3.405689 15 H 2.153211 1.083373 2.152984 3.398143 3.904927 16 H 1.083965 2.149723 3.384105 3.856552 3.409683 17 H 5.800028 5.972759 5.043582 3.662612 3.366202 18 B 4.886392 5.247785 4.567404 3.274027 2.651352 19 H 5.046822 5.120208 4.257335 3.074887 2.948408 20 H 5.839783 6.340100 5.738444 4.449964 3.692752 6 7 8 9 10 6 C 0.000000 7 H 1.085007 0.000000 8 C 2.506633 2.691132 0.000000 9 C 3.850113 4.119077 1.568785 0.000000 10 H 4.420532 4.476951 2.215150 1.086469 0.000000 11 H 3.992692 4.480474 2.219415 1.087069 1.800928 12 H 2.608085 2.346559 1.086818 2.186366 2.334833 13 H 3.383921 4.287035 2.780337 2.842907 3.866310 14 H 3.851656 4.936634 4.693582 5.143829 6.086717 15 H 3.396649 4.286512 5.406319 6.362523 7.151329 16 H 2.145364 2.459509 4.650335 5.957256 6.507452 17 H 4.646053 4.935481 2.246142 1.121942 1.746485 18 B 3.706140 3.897474 1.551409 1.985360 2.716460 19 H 4.099210 4.530910 2.372755 2.626951 3.557497 20 H 4.580903 4.534777 2.383736 2.603644 2.944804 11 12 13 14 15 11 H 0.000000 12 H 2.963671 0.000000 13 H 2.291561 3.801993 0.000000 14 H 4.529847 5.527365 2.447408 0.000000 15 H 5.994840 5.871590 4.280185 2.481819 0.000000 16 H 5.958470 4.660073 4.940425 4.285040 2.484279 17 H 1.739852 2.936570 3.135480 5.568636 7.017303 18 B 2.773301 2.242857 3.136286 5.266810 6.295127 19 H 3.056968 3.276444 2.716826 4.767432 6.095054 20 H 3.577202 2.634156 4.302562 6.455735 7.389703 16 17 18 19 20 16 H 0.000000 17 H 6.756521 0.000000 18 B 5.754988 1.765156 0.000000 19 H 5.987682 2.163253 1.190519 0.000000 20 H 6.615279 2.180065 1.190701 2.067899 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8872915 1.0794028 0.9426078 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.3774510858 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.12D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000044 -0.000207 0.000017 Rot= 1.000000 -0.000016 0.000004 0.000053 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.396855375 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14173263D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.02D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 5.14D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.25D-04 3.45D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.45D-09 6.20D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.29D-12 1.98D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.40D-15 6.98D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 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 0.000707172 -0.000575006 -0.000248269 2 6 0.000467210 -0.000233449 -0.000253608 3 6 0.000352147 -0.000327505 -0.000054466 4 6 0.000432926 0.000273760 0.000101571 5 6 0.000699806 0.001048095 0.000129951 6 6 0.000857901 -0.000105133 -0.000085529 7 1 0.000083687 -0.000033203 -0.000007853 8 6 0.001510287 0.002032803 0.000933490 9 6 -0.000986314 -0.005458349 0.001536080 10 1 -0.000556573 -0.000674316 0.000025097 11 1 -0.000661825 -0.000648264 -0.000103756 12 1 0.000093527 0.000109535 0.000089019 13 1 0.000032016 0.000019101 0.000015059 14 1 0.000016733 -0.000059173 -0.000004299 15 1 0.000031093 -0.000023305 -0.000034817 16 1 0.000066319 -0.000095129 -0.000032901 17 1 0.000208471 -0.001060807 0.000309582 18 5 -0.003229831 0.005175494 -0.002044828 19 1 -0.000044121 0.000422735 -0.000154824 20 1 -0.000080634 0.000212117 -0.000114697 ------------------------------------------------------------------- Cartesian Forces: Max 0.005458349 RMS 0.001218830 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000631( 1) 3 C 2 -0.001964( 2) 1 -0.006651( 20) 4 C 3 -0.002875( 3) 2 -0.011493( 21) 1 -0.024821( 38) 0 5 C 4 -0.000537( 4) 3 -0.009061( 22) 2 -0.012557( 39) 0 6 C 1 0.001136( 5) 2 -0.000787( 23) 3 -0.011250( 40) 0 7 H 6 0.000007( 6) 1 0.000172( 24) 2 -0.000059( 41) 0 8 C 5 -0.003397( 7) 6 0.000224( 25) 1 -0.004567( 42) 0 9 C 8 0.001828( 8) 5 -0.012030( 26) 6 0.016531( 43) 0 10 H 9 -0.000134( 9) 8 -0.000355( 27) 5 -0.001496( 44) 0 11 H 9 0.000057( 10) 8 -0.000925( 28) 5 0.001432( 45) 0 12 H 8 -0.000103( 11) 5 0.000157( 29) 6 0.000205( 46) 0 13 H 4 0.000036( 12) 5 -0.000007( 30) 6 0.000032( 47) 0 14 H 3 -0.000005( 13) 4 -0.000034( 31) 5 -0.000105( 48) 0 15 H 2 -0.000045( 14) 1 -0.000029( 32) 6 0.000041( 49) 0 16 H 1 -0.000041( 15) 2 0.000127( 33) 3 -0.000168( 50) 0 17 H 9 -0.000648( 16) 2 0.001655( 34) 3 0.002313( 51) 0 18 B 8 0.001561( 17) 2 -0.009570( 35) 3 -0.018780( 52) 0 19 H 18 0.000139( 18) 1 0.000243( 36) 2 -0.000511( 53) 0 20 H 18 0.000158( 19) 19 -0.000419( 37) 1 -0.000130( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024820721 RMS 0.006218938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 2.97514 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340638 -0.074621 -0.257173 2 6 0 -2.345282 -0.069238 1.133343 3 6 0 -1.131790 -0.074114 1.813516 4 6 0 0.069843 -0.074645 1.112850 5 6 0 0.093565 -0.074966 -0.285530 6 6 0 -1.136313 -0.084141 -0.954190 7 1 0 -1.149404 -0.084362 -2.039121 8 6 0 1.364696 0.029685 -1.084596 9 6 0 2.640028 -0.715755 -0.553875 10 1 0 3.080111 -1.352540 -1.316344 11 1 0 2.439931 -1.262750 0.364041 12 1 0 1.190134 -0.245321 -2.121523 13 1 0 0.999568 -0.050293 1.670209 14 1 0 -1.117878 -0.068983 2.897409 15 1 0 -3.280597 -0.061749 1.679996 16 1 0 -3.276421 -0.072583 -0.804244 17 1 0 3.459742 -0.004491 -0.272471 18 5 0 2.328372 1.225811 -0.869552 19 1 0 2.328124 1.793111 0.177140 20 1 0 3.063081 1.566942 -1.742289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390535 0.000000 3 C 2.397722 1.391122 0.000000 4 C 2.772613 2.415218 1.390992 0.000000 5 C 2.434369 2.821562 2.430533 1.398580 0.000000 6 C 1.391518 2.412390 2.767728 2.393231 1.399926 7 H 2.143472 3.390411 3.852691 3.379582 2.149452 8 C 3.798027 4.323537 3.826522 2.552703 1.505068 9 C 5.030520 5.302642 4.499207 3.129671 2.639525 10 H 5.669166 6.089559 5.400974 4.073783 3.407966 11 H 4.965018 4.991448 4.033736 2.754927 2.708912 12 H 3.996410 4.808776 4.572219 3.427149 2.145310 13 H 3.856471 3.387713 2.136303 1.084265 2.155542 14 H 3.383277 2.149057 1.083994 2.143680 3.405691 15 H 2.153210 1.083374 2.152986 3.398127 3.904925 16 H 1.083965 2.149716 3.384097 3.856519 3.409674 17 H 5.800824 5.973174 5.043645 3.662710 3.366939 18 B 4.885263 5.247074 4.567427 3.274455 2.650936 19 H 5.047216 5.120878 4.258552 3.076345 2.949072 20 H 5.839561 6.340089 5.738794 4.450404 3.692700 6 7 8 9 10 6 C 0.000000 7 H 1.085010 0.000000 8 C 2.506992 2.691620 0.000000 9 C 3.849668 4.118788 1.569656 0.000000 10 H 4.417944 4.474313 2.215153 1.086521 0.000000 11 H 3.989533 4.477400 2.219249 1.087111 1.800441 12 H 2.607873 2.346515 1.086885 2.186556 2.333722 13 H 3.383874 4.287000 2.780048 2.842622 3.865748 14 H 3.851673 4.936655 4.693535 5.143105 6.084928 15 H 3.396674 4.286529 5.406484 6.361737 7.148623 16 H 2.145386 2.459525 4.650701 5.956570 6.504309 17 H 4.647021 4.936766 2.247206 1.121167 1.746719 18 B 3.705021 3.896071 1.551010 1.991598 2.722614 19 H 4.099550 4.530995 2.372729 2.631744 3.562457 20 H 4.580620 4.534307 2.383323 2.608066 2.950440 11 12 13 14 15 11 H 0.000000 12 H 2.962294 0.000000 13 H 2.291456 3.801524 0.000000 14 H 4.527807 5.526997 2.447436 0.000000 15 H 5.991542 5.871344 4.280191 2.481834 0.000000 16 H 5.954667 4.659955 4.940394 4.285039 2.484268 17 H 1.740223 2.937365 3.135053 5.568384 7.017661 18 B 2.779772 2.242153 3.137603 5.267174 6.294326 19 H 3.063612 3.276291 2.718907 4.768877 6.095640 20 H 3.582192 2.633638 4.303333 6.456273 7.389649 16 17 18 19 20 16 H 0.000000 17 H 6.757463 0.000000 18 B 5.753590 1.774865 0.000000 19 H 5.987892 2.171194 1.190543 0.000000 20 H 6.614926 2.187946 1.190729 2.067733 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8825440 1.0794866 0.9429542 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.3383610321 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.11D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000047 -0.000204 0.000016 Rot= 1.000000 -0.000015 0.000003 0.000052 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.396980861 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14228392D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.04D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 5.23D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.25D-04 3.53D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.47D-09 6.24D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.33D-12 1.99D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.44D-15 7.02D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 341 with 63 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 0.000707462 -0.000567542 -0.000254005 2 6 0.000469279 -0.000255347 -0.000259349 3 6 0.000349374 -0.000311653 -0.000049806 4 6 0.000432242 0.000298665 0.000113372 5 6 0.000687887 0.001032401 0.000140151 6 6 0.000855321 -0.000073891 -0.000084210 7 1 0.000084685 -0.000029927 -0.000007710 8 6 0.001458189 0.001892937 0.000915141 9 6 -0.001075805 -0.005271811 0.001454639 10 1 -0.000532665 -0.000640942 0.000024161 11 1 -0.000637809 -0.000622895 -0.000100962 12 1 0.000087743 0.000107077 0.000085738 13 1 0.000031922 0.000022039 0.000016157 14 1 0.000015593 -0.000057265 -0.000003904 15 1 0.000031090 -0.000028359 -0.000035591 16 1 0.000066324 -0.000094935 -0.000033306 17 1 0.000185212 -0.001014242 0.000300419 18 5 -0.003076017 0.004984422 -0.001952547 19 1 -0.000054438 0.000418500 -0.000154034 20 1 -0.000085590 0.000212768 -0.000114354 ------------------------------------------------------------------- Cartesian Forces: Max 0.005271811 RMS 0.001174469 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000592( 1) 3 C 2 -0.001944( 2) 1 -0.006644( 20) 4 C 3 -0.002831( 3) 2 -0.011392( 21) 1 -0.024017( 38) 0 5 C 4 -0.000501( 4) 3 -0.008959( 22) 2 -0.012191( 39) 0 6 C 1 0.001089( 5) 2 -0.000859( 23) 3 -0.010870( 40) 0 7 H 6 0.000007( 6) 1 0.000174( 24) 2 -0.000053( 41) 0 8 C 5 -0.003375( 7) 6 0.000106( 25) 1 -0.004514( 42) 0 9 C 8 0.001632( 8) 5 -0.011685( 26) 6 0.016004( 43) 0 10 H 9 -0.000130( 9) 8 -0.000341( 27) 5 -0.001424( 44) 0 11 H 9 0.000053( 10) 8 -0.000892( 28) 5 0.001377( 45) 0 12 H 8 -0.000099( 11) 5 0.000147( 29) 6 0.000200( 46) 0 13 H 4 0.000036( 12) 5 -0.000005( 30) 6 0.000037( 47) 0 14 H 3 -0.000004( 13) 4 -0.000032( 31) 5 -0.000102( 48) 0 15 H 2 -0.000045( 14) 1 -0.000030( 32) 6 0.000050( 49) 0 16 H 1 -0.000041( 15) 2 0.000128( 33) 3 -0.000167( 50) 0 17 H 9 -0.000627( 16) 2 0.001541( 34) 3 0.002212( 51) 0 18 B 8 0.001530( 17) 2 -0.009235( 35) 3 -0.018087( 52) 0 19 H 18 0.000141( 18) 1 0.000222( 36) 2 -0.000506( 53) 0 20 H 18 0.000157( 19) 19 -0.000424( 37) 1 -0.000138( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024016969 RMS 0.006035678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.01429 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340243 -0.074936 -0.257317 2 6 0 -2.345019 -0.069387 1.133197 3 6 0 -1.131596 -0.074284 1.813490 4 6 0 0.070085 -0.074472 1.112916 5 6 0 0.093947 -0.074392 -0.285449 6 6 0 -1.135836 -0.084174 -0.954237 7 1 0 -1.148837 -0.084550 -2.039172 8 6 0 1.365496 0.030708 -1.084090 9 6 0 2.639405 -0.718652 -0.553083 10 1 0 3.076644 -1.356712 -1.316195 11 1 0 2.435754 -1.266832 0.363394 12 1 0 1.190699 -0.244618 -2.120963 13 1 0 0.999780 -0.050137 1.670320 14 1 0 -1.117778 -0.069358 2.897384 15 1 0 -3.280390 -0.061954 1.679757 16 1 0 -3.275979 -0.073214 -0.804467 17 1 0 3.460906 -0.011095 -0.270498 18 5 0 2.326540 1.228792 -0.870716 19 1 0 2.327733 1.795878 0.176120 20 1 0 3.062501 1.568356 -1.743048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390533 0.000000 3 C 2.397721 1.391121 0.000000 4 C 2.772583 2.415194 1.390985 0.000000 5 C 2.434352 2.821548 2.430534 1.398568 0.000000 6 C 1.391539 2.412410 2.767748 2.393211 1.399906 7 H 2.143490 3.390429 3.852714 3.379575 2.149456 8 C 3.798318 4.323691 3.826547 2.552644 1.505228 9 C 5.029785 5.301845 4.498480 3.129205 2.639328 10 H 5.666290 6.086967 5.398966 4.072361 3.406357 11 H 4.961455 4.988212 4.031245 2.753161 2.706837 12 H 3.996188 4.808489 4.571869 3.426762 2.144984 13 H 3.856443 3.387706 2.136315 1.084262 2.155494 14 H 3.383281 2.149064 1.083994 2.143681 3.405690 15 H 2.153207 1.083375 2.152987 3.398109 3.904912 16 H 1.083965 2.149708 3.384093 3.856489 3.409661 17 H 5.801515 5.973485 5.043617 3.662720 3.367587 18 B 4.884140 5.246370 4.567458 3.274887 2.650528 19 H 5.047555 5.121506 4.259747 3.077787 2.949705 20 H 5.839301 6.340051 5.739135 4.450839 3.692632 6 7 8 9 10 6 C 0.000000 7 H 1.085013 0.000000 8 C 2.507333 2.692088 0.000000 9 C 3.849146 4.118412 1.570462 0.000000 10 H 4.415355 4.471664 2.215138 1.086573 0.000000 11 H 3.986362 4.474305 2.219070 1.087154 1.799955 12 H 2.607634 2.346431 1.086952 2.186711 2.332637 13 H 3.383831 4.286965 2.779759 2.842324 3.865201 14 H 3.851692 4.936677 4.693485 5.142346 6.083150 15 H 3.396694 4.286544 5.406634 6.360880 7.145909 16 H 2.145406 2.459545 4.651052 5.955800 6.501159 17 H 4.647889 4.937948 2.248203 1.120426 1.746947 18 B 3.703903 3.894663 1.550657 1.997827 2.728725 19 H 4.099830 4.531011 2.372731 2.636614 3.567450 20 H 4.580295 4.533779 2.382941 2.612553 2.956083 11 12 13 14 15 11 H 0.000000 12 H 2.960931 0.000000 13 H 2.291380 3.801066 0.000000 14 H 4.525775 5.526625 2.447469 0.000000 15 H 5.988225 5.871070 4.280196 2.481846 0.000000 16 H 5.950842 4.659802 4.940367 4.285038 2.484254 17 H 1.740583 2.938127 3.134556 5.568053 7.017916 18 B 2.786233 2.241470 3.138920 5.267551 6.293536 19 H 3.070330 3.276135 2.721004 4.770317 6.096188 20 H 3.587227 2.633123 4.304116 6.456814 7.389571 16 17 18 19 20 16 H 0.000000 17 H 6.758299 0.000000 18 B 5.752203 1.784479 0.000000 19 H 5.988042 2.179151 1.190568 0.000000 20 H 6.614531 2.195858 1.190758 2.067572 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8777886 1.0795831 0.9433121 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.3007861114 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.11D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000050 -0.000201 0.000015 Rot= 1.000000 -0.000015 0.000003 0.000050 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.397101654 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14283299D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.06D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-02 5.31D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.26D-04 3.61D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.15D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.49D-09 6.27D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.38D-12 1.99D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.47D-15 7.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 341 with 63 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 0.000706418 -0.000559563 -0.000258851 2 6 0.000470180 -0.000277034 -0.000264236 3 6 0.000346011 -0.000295611 -0.000045358 4 6 0.000430850 0.000322633 0.000124349 5 6 0.000675496 0.001016484 0.000149557 6 6 0.000851413 -0.000043943 -0.000082538 7 1 0.000085473 -0.000026574 -0.000007537 8 6 0.001405994 0.001763358 0.000894826 9 6 -0.001152074 -0.005088916 0.001377505 10 1 -0.000509523 -0.000609002 0.000023087 11 1 -0.000614742 -0.000598637 -0.000098424 12 1 0.000082179 0.000104379 0.000082525 13 1 0.000031777 0.000025005 0.000017161 14 1 0.000014482 -0.000055242 -0.000003528 15 1 0.000031013 -0.000033305 -0.000036253 16 1 0.000066221 -0.000094522 -0.000033639 17 1 0.000163569 -0.000969595 0.000291620 18 5 -0.002931293 0.004794423 -0.001864037 19 1 -0.000063724 0.000413046 -0.000152778 20 1 -0.000089720 0.000212614 -0.000113451 ------------------------------------------------------------------- Cartesian Forces: Max 0.005088916 RMS 0.001131501 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000553( 1) 3 C 2 -0.001922( 2) 1 -0.006626( 20) 4 C 3 -0.002784( 3) 2 -0.011276( 21) 1 -0.023227( 38) 0 5 C 4 -0.000466( 4) 3 -0.008845( 22) 2 -0.011832( 39) 0 6 C 1 0.001043( 5) 2 -0.000927( 23) 3 -0.010495( 40) 0 7 H 6 0.000007( 6) 1 0.000176( 24) 2 -0.000047( 41) 0 8 C 5 -0.003347( 7) 6 -0.000006( 25) 1 -0.004461( 42) 0 9 C 8 0.001452( 8) 5 -0.011341( 26) 6 0.015485( 43) 0 10 H 9 -0.000125( 9) 8 -0.000328( 27) 5 -0.001356( 44) 0 11 H 9 0.000050( 10) 8 -0.000860( 28) 5 0.001325( 45) 0 12 H 8 -0.000095( 11) 5 0.000137( 29) 6 0.000195( 46) 0 13 H 4 0.000037( 12) 5 -0.000003( 30) 6 0.000043( 47) 0 14 H 3 -0.000004( 13) 4 -0.000029( 31) 5 -0.000098( 48) 0 15 H 2 -0.000045( 14) 1 -0.000032( 32) 6 0.000058( 49) 0 16 H 1 -0.000041( 15) 2 0.000128( 33) 3 -0.000167( 50) 0 17 H 9 -0.000607( 16) 2 0.001432( 34) 3 0.002116( 51) 0 18 B 8 0.001493( 17) 2 -0.008908( 35) 3 -0.017406( 52) 0 19 H 18 0.000143( 18) 1 0.000202( 36) 2 -0.000499( 53) 0 20 H 18 0.000155( 19) 19 -0.000427( 37) 1 -0.000144( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023227124 RMS 0.005854839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.05344 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339832 -0.075259 -0.257468 2 6 0 -2.344745 -0.069554 1.133042 3 6 0 -1.131396 -0.074451 1.813465 4 6 0 0.070335 -0.074277 1.112991 5 6 0 0.094336 -0.073806 -0.285359 6 6 0 -1.135342 -0.084191 -0.954284 7 1 0 -1.148243 -0.084722 -2.039224 8 6 0 1.366298 0.031699 -1.083576 9 6 0 2.638716 -0.721556 -0.552304 10 1 0 3.073200 -1.360831 -1.316048 11 1 0 2.431571 -1.270908 0.362738 12 1 0 1.191248 -0.243906 -2.120403 13 1 0 0.999999 -0.049953 1.670442 14 1 0 -1.117681 -0.069733 2.897361 15 1 0 -3.280175 -0.062202 1.679504 16 1 0 -3.275522 -0.073867 -0.804701 17 1 0 3.461971 -0.017653 -0.268508 18 5 0 2.324725 1.231770 -0.871870 19 1 0 2.327266 1.798711 0.175070 20 1 0 3.061872 1.569821 -1.743828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390531 0.000000 3 C 2.397725 1.391121 0.000000 4 C 2.772556 2.415168 1.390978 0.000000 5 C 2.434329 2.821524 2.430531 1.398557 0.000000 6 C 1.391557 2.412427 2.767769 2.393195 1.399884 7 H 2.143508 3.390445 3.852739 3.379571 2.149456 8 C 3.798592 4.323828 3.826564 2.552579 1.505380 9 C 5.028974 5.300980 4.497705 3.128700 2.639074 10 H 5.663409 6.084371 5.396966 4.070952 3.404759 11 H 4.957875 4.984959 4.028753 2.751407 2.704764 12 H 3.995935 4.808175 4.571510 3.426377 2.144652 13 H 3.856418 3.387698 2.136329 1.084260 2.155448 14 H 3.383287 2.149071 1.083993 2.143683 3.405688 15 H 2.153202 1.083376 2.152986 3.398088 3.904888 16 H 1.083965 2.149701 3.384091 3.856462 3.409642 17 H 5.802100 5.973692 5.043497 3.662642 3.368146 18 B 4.883023 5.245672 4.567495 3.275319 2.650125 19 H 5.047837 5.122091 4.260917 3.079208 2.950304 20 H 5.839004 6.339988 5.739465 4.451267 3.692548 6 7 8 9 10 6 C 0.000000 7 H 1.085016 0.000000 8 C 2.507658 2.692533 0.000000 9 C 3.848550 4.117954 1.571207 0.000000 10 H 4.412766 4.469006 2.215106 1.086624 0.000000 11 H 3.983179 4.471188 2.218877 1.087198 1.799471 12 H 2.607367 2.346305 1.087018 2.186835 2.331577 13 H 3.383791 4.286931 2.779471 2.842014 3.864671 14 H 3.851713 4.936702 4.693432 5.141555 6.081384 15 H 3.396709 4.286558 5.406768 6.359952 7.143189 16 H 2.145426 2.459569 4.651388 5.954949 6.498001 17 H 4.648656 4.939029 2.249137 1.119718 1.747171 18 B 3.702784 3.893247 1.550346 2.004045 2.734792 19 H 4.100051 4.530958 2.372759 2.641557 3.572472 20 H 4.579928 4.533193 2.382588 2.617098 2.961730 11 12 13 14 15 11 H 0.000000 12 H 2.959581 0.000000 13 H 2.291336 3.800618 0.000000 14 H 4.523751 5.526250 2.447507 0.000000 15 H 5.984888 5.870769 4.280202 2.481857 0.000000 16 H 5.946993 4.659615 4.940343 4.285039 2.484237 17 H 1.740932 2.938858 3.133988 5.567644 7.018068 18 B 2.792682 2.240809 3.140234 5.267939 6.292757 19 H 3.077119 3.275976 2.723111 4.771752 6.096697 20 H 3.592303 2.632612 4.304908 6.457356 7.389470 16 17 18 19 20 16 H 0.000000 17 H 6.759029 0.000000 18 B 5.750823 1.793999 0.000000 19 H 5.988133 2.187121 1.190593 0.000000 20 H 6.614093 2.203798 1.190788 2.067416 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8730286 1.0796923 0.9436813 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.2647357866 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.11D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000052 -0.000198 0.000014 Rot= 1.000000 -0.000014 0.000003 0.000049 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.397217912 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14337987D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.08D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-02 5.37D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.26D-04 3.68D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.15D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.51D-09 6.30D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.41D-12 2.00D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.51D-15 7.13D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 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 0.000704022 -0.000551135 -0.000262803 2 6 0.000469935 -0.000298397 -0.000268256 3 6 0.000342084 -0.000279466 -0.000041128 4 6 0.000428741 0.000345676 0.000134471 5 6 0.000662633 0.001000394 0.000158135 6 6 0.000846141 -0.000015293 -0.000080563 7 1 0.000086045 -0.000023178 -0.000007340 8 6 0.001353955 0.001643114 0.000872853 9 6 -0.001216079 -0.004909824 0.001304372 10 1 -0.000487114 -0.000578427 0.000021886 11 1 -0.000592560 -0.000575442 -0.000096137 12 1 0.000076841 0.000101486 0.000079377 13 1 0.000031580 0.000027981 0.000018069 14 1 0.000013404 -0.000053122 -0.000003172 15 1 0.000030866 -0.000038122 -0.000036800 16 1 0.000066005 -0.000093911 -0.000033897 17 1 0.000143482 -0.000926801 0.000283181 18 5 -0.002794812 0.004606187 -0.001779069 19 1 -0.000072063 0.000406540 -0.000151109 20 1 -0.000093103 0.000211743 -0.000112070 ------------------------------------------------------------------- Cartesian Forces: Max 0.004909824 RMS 0.001089856 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000516( 1) 3 C 2 -0.001897( 2) 1 -0.006596( 20) 4 C 3 -0.002735( 3) 2 -0.011146( 21) 1 -0.022452( 38) 0 5 C 4 -0.000432( 4) 3 -0.008721( 22) 2 -0.011479( 39) 0 6 C 1 0.000998( 5) 2 -0.000989( 23) 3 -0.010125( 40) 0 7 H 6 0.000007( 6) 1 0.000177( 24) 2 -0.000041( 41) 0 8 C 5 -0.003314( 7) 6 -0.000112( 25) 1 -0.004407( 42) 0 9 C 8 0.001287( 8) 5 -0.010999( 26) 6 0.014974( 43) 0 10 H 9 -0.000121( 9) 8 -0.000316( 27) 5 -0.001290( 44) 0 11 H 9 0.000046( 10) 8 -0.000829( 28) 5 0.001276( 45) 0 12 H 8 -0.000091( 11) 5 0.000127( 29) 6 0.000190( 46) 0 13 H 4 0.000037( 12) 5 -0.000002( 30) 6 0.000048( 47) 0 14 H 3 -0.000003( 13) 4 -0.000027( 31) 5 -0.000095( 48) 0 15 H 2 -0.000045( 14) 1 -0.000033( 32) 6 0.000067( 49) 0 16 H 1 -0.000040( 15) 2 0.000128( 33) 3 -0.000166( 50) 0 17 H 9 -0.000586( 16) 2 0.001330( 34) 3 0.002024( 51) 0 18 B 8 0.001451( 17) 2 -0.008588( 35) 3 -0.016740( 52) 0 19 H 18 0.000144( 18) 1 0.000182( 36) 2 -0.000491( 53) 0 20 H 18 0.000153( 19) 19 -0.000429( 37) 1 -0.000150( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022451973 RMS 0.005676488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.09259 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339408 -0.075589 -0.257628 2 6 0 -2.344462 -0.069741 1.132879 3 6 0 -1.131190 -0.074615 1.813441 4 6 0 0.070593 -0.074062 1.113076 5 6 0 0.094732 -0.073207 -0.285261 6 6 0 -1.134833 -0.084192 -0.954332 7 1 0 -1.147622 -0.084877 -2.039276 8 6 0 1.367100 0.032658 -1.083056 9 6 0 2.637965 -0.724467 -0.551538 10 1 0 3.069778 -1.364895 -1.315903 11 1 0 2.427380 -1.274981 0.362072 12 1 0 1.191781 -0.243187 -2.119843 13 1 0 1.000226 -0.049741 1.670576 14 1 0 -1.117589 -0.070107 2.897340 15 1 0 -3.279954 -0.062493 1.679238 16 1 0 -3.275048 -0.074540 -0.804946 17 1 0 3.462940 -0.024167 -0.266499 18 5 0 2.322927 1.234742 -0.873015 19 1 0 2.326724 1.801605 0.173993 20 1 0 3.061197 1.571335 -1.744628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390529 0.000000 3 C 2.397732 1.391120 0.000000 4 C 2.772532 2.415140 1.390969 0.000000 5 C 2.434298 2.821489 2.430523 1.398545 0.000000 6 C 1.391572 2.412439 2.767792 2.393184 1.399859 7 H 2.143527 3.390460 3.852766 3.379569 2.149453 8 C 3.798848 4.323950 3.826573 2.552511 1.505524 9 C 5.028088 5.300048 4.496884 3.128157 2.638764 10 H 5.660526 6.081772 5.394975 4.069558 3.403172 11 H 4.954275 4.981689 4.026261 2.749666 2.702693 12 H 3.995651 4.807837 4.571141 3.425993 2.144318 13 H 3.856396 3.387691 2.136344 1.084258 2.155404 14 H 3.383296 2.149079 1.083993 2.143686 3.405683 15 H 2.153195 1.083377 2.152985 3.398064 3.904853 16 H 1.083965 2.149693 3.384092 3.856439 3.409618 17 H 5.802583 5.973798 5.043286 3.662477 3.368617 18 B 4.881909 5.244979 4.567536 3.275749 2.649724 19 H 5.048063 5.122633 4.262061 3.080605 2.950868 20 H 5.838669 6.339899 5.739784 4.451686 3.692449 6 7 8 9 10 6 C 0.000000 7 H 1.085019 0.000000 8 C 2.507965 2.692953 0.000000 9 C 3.847883 4.117416 1.571894 0.000000 10 H 4.410180 4.466339 2.215059 1.086676 0.000000 11 H 3.979982 4.468049 2.218673 1.087241 1.798988 12 H 2.607072 2.346137 1.087085 2.186929 2.330541 13 H 3.383756 4.286897 2.779186 2.841696 3.864160 14 H 3.851736 4.936729 4.693377 5.140732 6.079632 15 H 3.396720 4.286570 5.406887 6.358957 7.140464 16 H 2.145445 2.459597 4.651707 5.954020 6.494838 17 H 4.649326 4.940011 2.250009 1.119040 1.747391 18 B 3.701662 3.891821 1.550074 2.010248 2.740812 19 H 4.100210 4.530833 2.372809 2.646565 3.577520 20 H 4.579519 4.532550 2.382261 2.621697 2.967377 11 12 13 14 15 11 H 0.000000 12 H 2.958243 0.000000 13 H 2.291324 3.800182 0.000000 14 H 4.521737 5.525872 2.447550 0.000000 15 H 5.981532 5.870441 4.280208 2.481865 0.000000 16 H 5.943121 4.659395 4.940323 4.285040 2.484218 17 H 1.741270 2.939560 3.133349 5.567157 7.018119 18 B 2.799117 2.240166 3.141542 5.268335 6.291986 19 H 3.083973 3.275813 2.725223 4.773177 6.097168 20 H 3.597419 2.632108 4.305706 6.457898 7.389347 16 17 18 19 20 16 H 0.000000 17 H 6.759656 0.000000 18 B 5.749450 1.803426 0.000000 19 H 5.988162 2.195101 1.190619 0.000000 20 H 6.613615 2.211762 1.190818 2.067264 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8682668 1.0798141 0.9440616 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.2302104144 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.10D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000055 -0.000195 0.000013 Rot= 1.000000 -0.000014 0.000003 0.000048 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.397329784 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14392447D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.10D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-02 5.42D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.26D-04 3.73D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.15D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.53D-09 6.33D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.45D-12 2.01D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.54D-15 7.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 341 with 63 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 0.000700263 -0.000542319 -0.000265860 2 6 0.000468568 -0.000319327 -0.000271399 3 6 0.000337616 -0.000263300 -0.000037118 4 6 0.000425906 0.000367801 0.000143706 5 6 0.000649307 0.000984166 0.000165855 6 6 0.000839483 0.000012056 -0.000078333 7 1 0.000086396 -0.000019773 -0.000007122 8 6 0.001302311 0.001531360 0.000849517 9 6 -0.001268735 -0.004734665 0.001234958 10 1 -0.000465406 -0.000549150 0.000020565 11 1 -0.000571204 -0.000553266 -0.000094091 12 1 0.000071737 0.000098431 0.000076296 13 1 0.000031332 0.000030949 0.000018877 14 1 0.000012362 -0.000050926 -0.000002837 15 1 0.000030651 -0.000042794 -0.000037229 16 1 0.000065672 -0.000093124 -0.000034076 17 1 0.000124888 -0.000885793 0.000275094 18 5 -0.002665813 0.004420311 -0.001697444 19 1 -0.000079524 0.000399129 -0.000149077 20 1 -0.000095808 0.000210234 -0.000110283 ------------------------------------------------------------------- Cartesian Forces: Max 0.004734665 RMS 0.001049474 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000479( 1) 3 C 2 -0.001870( 2) 1 -0.006555( 20) 4 C 3 -0.002682( 3) 2 -0.011000( 21) 1 -0.021692( 38) 0 5 C 4 -0.000399( 4) 3 -0.008585( 22) 2 -0.011133( 39) 0 6 C 1 0.000954( 5) 2 -0.001046( 23) 3 -0.009762( 40) 0 7 H 6 0.000006( 6) 1 0.000177( 24) 2 -0.000035( 41) 0 8 C 5 -0.003276( 7) 6 -0.000210( 25) 1 -0.004352( 42) 0 9 C 8 0.001136( 8) 5 -0.010659( 26) 6 0.014473( 43) 0 10 H 9 -0.000117( 9) 8 -0.000304( 27) 5 -0.001227( 44) 0 11 H 9 0.000043( 10) 8 -0.000800( 28) 5 0.001228( 45) 0 12 H 8 -0.000087( 11) 5 0.000118( 29) 6 0.000184( 46) 0 13 H 4 0.000037( 12) 5 0.000000( 30) 6 0.000053( 47) 0 14 H 3 -0.000003( 13) 4 -0.000025( 31) 5 -0.000091( 48) 0 15 H 2 -0.000045( 14) 1 -0.000034( 32) 6 0.000075( 49) 0 16 H 1 -0.000040( 15) 2 0.000128( 33) 3 -0.000164( 50) 0 17 H 9 -0.000567( 16) 2 0.001234( 34) 3 0.001936( 51) 0 18 B 8 0.001405( 17) 2 -0.008275( 35) 3 -0.016087( 52) 0 19 H 18 0.000144( 18) 1 0.000163( 36) 2 -0.000481( 53) 0 20 H 18 0.000150( 19) 19 -0.000429( 37) 1 -0.000154( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021692168 RMS 0.005500675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.13173 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338970 -0.075927 -0.257796 2 6 0 -2.344168 -0.069948 1.132708 3 6 0 -1.130980 -0.074776 1.813419 4 6 0 0.070859 -0.073824 1.113168 5 6 0 0.095136 -0.072594 -0.285155 6 6 0 -1.134308 -0.084176 -0.954381 7 1 0 -1.146976 -0.085012 -2.039328 8 6 0 1.367901 0.033587 -1.082531 9 6 0 2.637155 -0.727385 -0.550784 10 1 0 3.066381 -1.368905 -1.315763 11 1 0 2.423182 -1.279052 0.361393 12 1 0 1.192298 -0.242464 -2.119283 13 1 0 1.000459 -0.049499 1.670720 14 1 0 -1.117500 -0.070480 2.897320 15 1 0 -3.279726 -0.062830 1.678958 16 1 0 -3.274559 -0.075233 -0.805201 17 1 0 3.463815 -0.030638 -0.264470 18 5 0 2.321144 1.237704 -0.874150 19 1 0 2.326107 1.804555 0.172889 20 1 0 3.060477 1.572895 -1.745444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390526 0.000000 3 C 2.397743 1.391121 0.000000 4 C 2.772512 2.415110 1.390960 0.000000 5 C 2.434262 2.821444 2.430510 1.398535 0.000000 6 C 1.391585 2.412447 2.767818 2.393177 1.399832 7 H 2.143546 3.390473 3.852794 3.379568 2.149446 8 C 3.799088 4.324056 3.826575 2.552440 1.505661 9 C 5.027132 5.299052 4.496020 3.127579 2.638403 10 H 5.657642 6.079173 5.392995 4.068181 3.401599 11 H 4.950656 4.978402 4.023770 2.747937 2.700623 12 H 3.995337 4.807473 4.570764 3.425610 2.143979 13 H 3.856378 3.387684 2.136360 1.084256 2.155363 14 H 3.383308 2.149086 1.083993 2.143690 3.405677 15 H 2.153186 1.083378 2.152982 3.398038 3.904808 16 H 1.083965 2.149685 3.384096 3.856419 3.409589 17 H 5.802965 5.973803 5.042986 3.662226 3.369004 18 B 4.880797 5.244289 4.567580 3.276174 2.649322 19 H 5.048232 5.123132 4.263177 3.081976 2.951394 20 H 5.838299 6.339786 5.740090 4.452096 3.692334 6 7 8 9 10 6 C 0.000000 7 H 1.085022 0.000000 8 C 2.508254 2.693349 0.000000 9 C 3.847147 4.116801 1.572526 0.000000 10 H 4.407598 4.463665 2.214998 1.086727 0.000000 11 H 3.976773 4.464887 2.218458 1.087285 1.798508 12 H 2.606750 2.345929 1.087150 2.186996 2.329529 13 H 3.383723 4.286863 2.778903 2.841370 3.863670 14 H 3.851761 4.936757 4.693320 5.139881 6.077897 15 H 3.396726 4.286580 5.406991 6.357898 7.137735 16 H 2.145463 2.459629 4.652009 5.953016 6.491671 17 H 4.649900 4.940897 2.250823 1.118391 1.747607 18 B 3.700533 3.890382 1.549836 2.016433 2.746783 19 H 4.100306 4.530637 2.372881 2.651636 3.582589 20 H 4.579070 4.531852 2.381961 2.626347 2.973020 11 12 13 14 15 11 H 0.000000 12 H 2.956915 0.000000 13 H 2.291348 3.799758 0.000000 14 H 4.519734 5.525491 2.447598 0.000000 15 H 5.978154 5.870085 4.280214 2.481871 0.000000 16 H 5.939223 4.659140 4.940306 4.285042 2.484196 17 H 1.741597 2.940236 3.132641 5.566592 7.018069 18 B 2.805538 2.239542 3.142843 5.268738 6.291223 19 H 3.090889 3.275647 2.727335 4.774590 6.097601 20 H 3.602570 2.631611 4.306508 6.458439 7.389202 16 17 18 19 20 16 H 0.000000 17 H 6.760182 0.000000 18 B 5.748082 1.812760 0.000000 19 H 5.988132 2.203087 1.190644 0.000000 20 H 6.613098 2.219748 1.190849 2.067116 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8635058 1.0799483 0.9444527 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.1972018384 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.10D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000058 -0.000193 0.000012 Rot= 1.000000 -0.000014 0.000003 0.000047 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.397437414 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14446676D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.11D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-02 5.46D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.26D-04 3.78D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.15D-06 1.32D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.55D-09 6.36D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.49D-12 2.01D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.57D-15 7.24D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 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 0.000695142 -0.000533174 -0.000268026 2 6 0.000466107 -0.000339718 -0.000273662 3 6 0.000332634 -0.000247185 -0.000033329 4 6 0.000422343 0.000389010 0.000152029 5 6 0.000635532 0.000967826 0.000172694 6 6 0.000831430 0.000038099 -0.000075891 7 1 0.000086524 -0.000016388 -0.000006887 8 6 0.001251285 0.001427344 0.000825092 9 6 -0.001310914 -0.004563540 0.001169004 10 1 -0.000444369 -0.000521103 0.000019133 11 1 -0.000550616 -0.000532066 -0.000092276 12 1 0.000066872 0.000095249 0.000073283 13 1 0.000031032 0.000033893 0.000019584 14 1 0.000011359 -0.000048674 -0.000002521 15 1 0.000030374 -0.000047303 -0.000037538 16 1 0.000065222 -0.000092182 -0.000034172 17 1 0.000107718 -0.000846503 0.000267350 18 5 -0.002543615 0.004237311 -0.001618990 19 1 -0.000086165 0.000390949 -0.000146727 20 1 -0.000097896 0.000208158 -0.000108150 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563540 RMS 0.001010302 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000444( 1) 3 C 2 -0.001840( 2) 1 -0.006503( 20) 4 C 3 -0.002627( 3) 2 -0.010840( 21) 1 -0.020948( 38) 0 5 C 4 -0.000366( 4) 3 -0.008440( 22) 2 -0.010793( 39) 0 6 C 1 0.000910( 5) 2 -0.001097( 23) 3 -0.009406( 40) 0 7 H 6 0.000006( 6) 1 0.000178( 24) 2 -0.000029( 41) 0 8 C 5 -0.003232( 7) 6 -0.000302( 25) 1 -0.004296( 42) 0 9 C 8 0.000998( 8) 5 -0.010320( 26) 6 0.013981( 43) 0 10 H 9 -0.000113( 9) 8 -0.000292( 27) 5 -0.001167( 44) 0 11 H 9 0.000039( 10) 8 -0.000771( 28) 5 0.001183( 45) 0 12 H 8 -0.000084( 11) 5 0.000109( 29) 6 0.000178( 46) 0 13 H 4 0.000038( 12) 5 0.000002( 30) 6 0.000058( 47) 0 14 H 3 -0.000003( 13) 4 -0.000023( 31) 5 -0.000087( 48) 0 15 H 2 -0.000045( 14) 1 -0.000035( 32) 6 0.000083( 49) 0 16 H 1 -0.000040( 15) 2 0.000128( 33) 3 -0.000163( 50) 0 17 H 9 -0.000548( 16) 2 0.001144( 34) 3 0.001853( 51) 0 18 B 8 0.001356( 17) 2 -0.007970( 35) 3 -0.015449( 52) 0 19 H 18 0.000144( 18) 1 0.000145( 36) 2 -0.000471( 53) 0 20 H 18 0.000147( 19) 19 -0.000427( 37) 1 -0.000157( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.020948239 RMS 0.005327431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.17088 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338518 -0.076272 -0.257971 2 6 0 -2.343865 -0.070176 1.132529 3 6 0 -1.130765 -0.074932 1.813399 4 6 0 0.071134 -0.073563 1.113270 5 6 0 0.095546 -0.071967 -0.285040 6 6 0 -1.133768 -0.084143 -0.954429 7 1 0 -1.146303 -0.085126 -2.039381 8 6 0 1.368701 0.034487 -1.082001 9 6 0 2.636288 -0.730307 -0.550042 10 1 0 3.063010 -1.372861 -1.315628 11 1 0 2.418973 -1.283123 0.360701 12 1 0 1.192798 -0.241737 -2.118725 13 1 0 1.000699 -0.049224 1.670874 14 1 0 -1.117416 -0.070849 2.897301 15 1 0 -3.279491 -0.063215 1.678665 16 1 0 -3.274054 -0.075945 -0.805467 17 1 0 3.464596 -0.037065 -0.262419 18 5 0 2.319374 1.240656 -0.875275 19 1 0 2.325418 1.807556 0.171760 20 1 0 3.059714 1.574499 -1.746275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390524 0.000000 3 C 2.397758 1.391122 0.000000 4 C 2.772496 2.415078 1.390950 0.000000 5 C 2.434218 2.821388 2.430492 1.398524 0.000000 6 C 1.391596 2.412452 2.767845 2.393174 1.399801 7 H 2.143566 3.390485 3.852824 3.379570 2.149436 8 C 3.799311 4.324146 3.826570 2.552365 1.505789 9 C 5.026108 5.297994 4.495115 3.126969 2.637993 10 H 5.654758 6.076574 5.391027 4.066822 3.400041 11 H 4.947016 4.975097 4.021280 2.746224 2.698554 12 H 3.994994 4.807085 4.570379 3.425231 2.143638 13 H 3.856365 3.387678 2.136378 1.084254 2.155324 14 H 3.383322 2.149093 1.083993 2.143694 3.405668 15 H 2.153175 1.083379 2.152978 3.398009 3.904752 16 H 1.083965 2.149678 3.384103 3.856403 3.409555 17 H 5.803248 5.973709 5.042598 3.661890 3.369307 18 B 4.879684 5.243601 4.567624 3.276594 2.648918 19 H 5.048343 5.123588 4.264262 3.083317 2.951881 20 H 5.837894 6.339648 5.740384 4.452496 3.692201 6 7 8 9 10 6 C 0.000000 7 H 1.085024 0.000000 8 C 2.508525 2.693720 0.000000 9 C 3.846347 4.116113 1.573108 0.000000 10 H 4.405021 4.460986 2.214926 1.086779 0.000000 11 H 3.973549 4.461702 2.218233 1.087329 1.798030 12 H 2.606402 2.345681 1.087216 2.187037 2.328540 13 H 3.383694 4.286829 2.778625 2.841038 3.863203 14 H 3.851788 4.936787 4.693263 5.139003 6.076180 15 H 3.396727 4.286588 5.407080 6.356776 7.135004 16 H 2.145480 2.459665 4.652294 5.951939 6.488501 17 H 4.650381 4.941689 2.251580 1.117768 1.747818 18 B 3.699398 3.888928 1.549631 2.022599 2.752703 19 H 4.100340 4.530368 2.372972 2.656763 3.587675 20 H 4.578581 4.531098 2.381685 2.631044 2.978657 11 12 13 14 15 11 H 0.000000 12 H 2.955595 0.000000 13 H 2.291411 3.799346 0.000000 14 H 4.517742 5.525107 2.447652 0.000000 15 H 5.974756 5.869703 4.280220 2.481875 0.000000 16 H 5.935301 4.658852 4.940293 4.285045 2.484171 17 H 1.741915 2.940889 3.131862 5.565951 7.017920 18 B 2.811942 2.238935 3.144133 5.269146 6.290467 19 H 3.097862 3.275477 2.729442 4.775990 6.097995 20 H 3.607756 2.631122 4.307311 6.458977 7.389036 16 17 18 19 20 16 H 0.000000 17 H 6.760608 0.000000 18 B 5.746717 1.822003 0.000000 19 H 5.988041 2.211078 1.190670 0.000000 20 H 6.612542 2.227756 1.190880 2.066970 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8587480 1.0800949 0.9448541 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.1656939335 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.10D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000060 -0.000190 0.000011 Rot= 1.000000 -0.000013 0.000003 0.000046 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.397540938 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14500662D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.12D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-02 5.49D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.26D-04 3.83D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.15D-06 1.32D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.57D-09 6.39D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.53D-12 2.02D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.60D-15 7.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 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 0.000688672 -0.000523755 -0.000269307 2 6 0.000462584 -0.000359464 -0.000275044 3 6 0.000327164 -0.000231190 -0.000029760 4 6 0.000418050 0.000409299 0.000159419 5 6 0.000621327 0.000951390 0.000178634 6 6 0.000821986 0.000062826 -0.000073279 7 1 0.000086429 -0.000013050 -0.000006639 8 6 0.001201081 0.001330399 0.000799834 9 6 -0.001343444 -0.004396530 0.001106276 10 1 -0.000423972 -0.000494225 0.000017597 11 1 -0.000530743 -0.000511804 -0.000090682 12 1 0.000062252 0.000091967 0.000070340 13 1 0.000030683 0.000036796 0.000020189 14 1 0.000010400 -0.000046383 -0.000002225 15 1 0.000030035 -0.000051637 -0.000037728 16 1 0.000064653 -0.000091105 -0.000034185 17 1 0.000091898 -0.000808863 0.000259940 18 5 -0.002427603 0.004057626 -0.001543554 19 1 -0.000092036 0.000382120 -0.000144099 20 1 -0.000099416 0.000205580 -0.000105727 ------------------------------------------------------------------- Cartesian Forces: Max 0.004396530 RMS 0.000972294 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000410( 1) 3 C 2 -0.001809( 2) 1 -0.006439( 20) 4 C 3 -0.002569( 3) 2 -0.010665( 21) 1 -0.020221( 38) 0 5 C 4 -0.000335( 4) 3 -0.008284( 22) 2 -0.010461( 39) 0 6 C 1 0.000867( 5) 2 -0.001142( 23) 3 -0.009058( 40) 0 7 H 6 0.000006( 6) 1 0.000177( 24) 2 -0.000023( 41) 0 8 C 5 -0.003184( 7) 6 -0.000386( 25) 1 -0.004238( 42) 0 9 C 8 0.000872( 8) 5 -0.009984( 26) 6 0.013499( 43) 0 10 H 9 -0.000108( 9) 8 -0.000281( 27) 5 -0.001108( 44) 0 11 H 9 0.000036( 10) 8 -0.000743( 28) 5 0.001139( 45) 0 12 H 8 -0.000080( 11) 5 0.000100( 29) 6 0.000172( 46) 0 13 H 4 0.000038( 12) 5 0.000003( 30) 6 0.000064( 47) 0 14 H 3 -0.000003( 13) 4 -0.000021( 31) 5 -0.000083( 48) 0 15 H 2 -0.000045( 14) 1 -0.000035( 32) 6 0.000091( 49) 0 16 H 1 -0.000039( 15) 2 0.000128( 33) 3 -0.000161( 50) 0 17 H 9 -0.000529( 16) 2 0.001058( 34) 3 0.001773( 51) 0 18 B 8 0.001305( 17) 2 -0.007672( 35) 3 -0.014825( 52) 0 19 H 18 0.000143( 18) 1 0.000127( 36) 2 -0.000460( 53) 0 20 H 18 0.000143( 19) 19 -0.000425( 37) 1 -0.000159( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.020220599 RMS 0.005156779 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.21003 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338053 -0.076624 -0.258154 2 6 0 -2.343552 -0.070427 1.132342 3 6 0 -1.130544 -0.075083 1.813379 4 6 0 0.071416 -0.073278 1.113381 5 6 0 0.095963 -0.071327 -0.284917 6 6 0 -1.133213 -0.084092 -0.954478 7 1 0 -1.145605 -0.085219 -2.039434 8 6 0 1.369499 0.035360 -1.081467 9 6 0 2.635368 -0.733235 -0.549312 10 1 0 3.059667 -1.376760 -1.315499 11 1 0 2.414755 -1.287197 0.359993 12 1 0 1.193282 -0.241008 -2.118168 13 1 0 1.000945 -0.048915 1.671040 14 1 0 -1.117335 -0.071215 2.897285 15 1 0 -3.279250 -0.063650 1.678360 16 1 0 -3.273535 -0.076677 -0.805743 17 1 0 3.465287 -0.043451 -0.260345 18 5 0 2.317618 1.243593 -0.876390 19 1 0 2.324656 1.810603 0.170609 20 1 0 3.058911 1.576144 -1.747119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390521 0.000000 3 C 2.397776 1.391123 0.000000 4 C 2.772483 2.415045 1.390939 0.000000 5 C 2.434169 2.821322 2.430470 1.398515 0.000000 6 C 1.391604 2.412452 2.767874 2.393176 1.399768 7 H 2.143586 3.390495 3.852856 3.379574 2.149421 8 C 3.799516 4.324221 3.826558 2.552288 1.505910 9 C 5.025020 5.296879 4.494171 3.126330 2.637538 10 H 5.651877 6.073978 5.389074 4.065485 3.398499 11 H 4.943357 4.971775 4.018794 2.744527 2.696488 12 H 3.994621 4.806673 4.569985 3.424853 2.143294 13 H 3.856354 3.387672 2.136398 1.084252 2.155287 14 H 3.383338 2.149100 1.083992 2.143699 3.405657 15 H 2.153162 1.083380 2.152974 3.397978 3.904687 16 H 1.083965 2.149670 3.384112 3.856390 3.409517 17 H 5.803435 5.973518 5.042122 3.661471 3.369528 18 B 4.878571 5.242915 4.567668 3.277005 2.648510 19 H 5.048397 5.123999 4.265316 3.084626 2.952327 20 H 5.837454 6.339487 5.740665 4.452884 3.692053 6 7 8 9 10 6 C 0.000000 7 H 1.085027 0.000000 8 C 2.508777 2.694065 0.000000 9 C 3.845485 4.115355 1.573643 0.000000 10 H 4.402451 4.458304 2.214842 1.086829 0.000000 11 H 3.970312 4.458494 2.218000 1.087373 1.797556 12 H 2.606027 2.345392 1.087281 2.187054 2.327574 13 H 3.383669 4.286795 2.778350 2.840703 3.862761 14 H 3.851817 4.936819 4.693204 5.138101 6.074483 15 H 3.396723 4.286595 5.407154 6.355594 7.132273 16 H 2.145496 2.459705 4.652562 5.950795 6.485330 17 H 4.650771 4.942391 2.252283 1.117170 1.748025 18 B 3.698254 3.887457 1.549456 2.028742 2.758569 19 H 4.100311 4.530026 2.373079 2.661942 3.592776 20 H 4.578053 4.530290 2.381432 2.635784 2.984282 11 12 13 14 15 11 H 0.000000 12 H 2.954283 0.000000 13 H 2.291516 3.798946 0.000000 14 H 4.515764 5.524721 2.447710 0.000000 15 H 5.971336 5.869295 4.280227 2.481876 0.000000 16 H 5.931352 4.658532 4.940284 4.285049 2.484144 17 H 1.742222 2.941520 3.131015 5.565233 7.017675 18 B 2.818329 2.238343 3.145410 5.269558 6.289719 19 H 3.104891 3.275303 2.731539 4.777374 6.098352 20 H 3.612973 2.630644 4.308114 6.459513 7.388850 16 17 18 19 20 16 H 0.000000 17 H 6.760937 0.000000 18 B 5.745354 1.831158 0.000000 19 H 5.987890 2.219071 1.190696 0.000000 20 H 6.611949 2.235783 1.190913 2.066828 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8539956 1.0802534 0.9452656 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.1356631245 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.09D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000063 -0.000187 0.000010 Rot= 1.000000 -0.000013 0.000003 0.000045 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.397640489 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14554396D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-02 5.52D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.27D-04 3.87D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.14D-06 1.32D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.59D-09 6.41D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.57D-12 2.03D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.63D-15 7.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 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 0.000680877 -0.000514114 -0.000269714 2 6 0.000458037 -0.000378466 -0.000275550 3 6 0.000321233 -0.000215374 -0.000026411 4 6 0.000413033 0.000428660 0.000165860 5 6 0.000606715 0.000934871 0.000183664 6 6 0.000811169 0.000086228 -0.000070534 7 1 0.000086111 -0.000009782 -0.000006379 8 6 0.001151876 0.001239933 0.000773975 9 6 -0.001367110 -0.004233687 0.001046558 10 1 -0.000404187 -0.000468455 0.000015966 11 1 -0.000511537 -0.000492443 -0.000089300 12 1 0.000057878 0.000088614 0.000067469 13 1 0.000030284 0.000039643 0.000020691 14 1 0.000009486 -0.000044070 -0.000001949 15 1 0.000029640 -0.000055781 -0.000037798 16 1 0.000063965 -0.000089912 -0.000034111 17 1 0.000077356 -0.000772803 0.000252855 18 5 -0.002317229 0.003881627 -0.001470999 19 1 -0.000097182 0.000372754 -0.000141232 20 1 -0.000100415 0.000202557 -0.000103061 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233687 RMS 0.000935410 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000377( 1) 3 C 2 -0.001775( 2) 1 -0.006364( 20) 4 C 3 -0.002508( 3) 2 -0.010476( 21) 1 -0.019510( 38) 0 5 C 4 -0.000306( 4) 3 -0.008119( 22) 2 -0.010136( 39) 0 6 C 1 0.000826( 5) 2 -0.001180( 23) 3 -0.008717( 40) 0 7 H 6 0.000006( 6) 1 0.000177( 24) 2 -0.000017( 41) 0 8 C 5 -0.003131( 7) 6 -0.000463( 25) 1 -0.004179( 42) 0 9 C 8 0.000758( 8) 5 -0.009651( 26) 6 0.013028( 43) 0 10 H 9 -0.000103( 9) 8 -0.000271( 27) 5 -0.001052( 44) 0 11 H 9 0.000033( 10) 8 -0.000716( 28) 5 0.001097( 45) 0 12 H 8 -0.000076( 11) 5 0.000093( 29) 6 0.000165( 46) 0 13 H 4 0.000038( 12) 5 0.000004( 30) 6 0.000069( 47) 0 14 H 3 -0.000002( 13) 4 -0.000019( 31) 5 -0.000079( 48) 0 15 H 2 -0.000045( 14) 1 -0.000036( 32) 6 0.000098( 49) 0 16 H 1 -0.000039( 15) 2 0.000127( 33) 3 -0.000159( 50) 0 17 H 9 -0.000510( 16) 2 0.000978( 34) 3 0.001698( 51) 0 18 B 8 0.001252( 17) 2 -0.007381( 35) 3 -0.014216( 52) 0 19 H 18 0.000142( 18) 1 0.000111( 36) 2 -0.000448( 53) 0 20 H 18 0.000139( 19) 19 -0.000421( 37) 1 -0.000160( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.019509552 RMS 0.004988731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.24918 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337575 -0.076984 -0.258345 2 6 0 -2.343231 -0.070700 1.132147 3 6 0 -1.130320 -0.075230 1.813362 4 6 0 0.071706 -0.072969 1.113500 5 6 0 0.096386 -0.070673 -0.284786 6 6 0 -1.132645 -0.084023 -0.954527 7 1 0 -1.144883 -0.085287 -2.039486 8 6 0 1.370294 0.036206 -1.080930 9 6 0 2.634397 -0.736167 -0.548594 10 1 0 3.056353 -1.380604 -1.315380 11 1 0 2.410526 -1.291275 0.359267 12 1 0 1.193750 -0.240278 -2.117612 13 1 0 1.001198 -0.048569 1.671216 14 1 0 -1.117259 -0.071576 2.897269 15 1 0 -3.279003 -0.064136 1.678042 16 1 0 -3.273000 -0.077428 -0.806030 17 1 0 3.465888 -0.049797 -0.258245 18 5 0 2.315874 1.246514 -0.877496 19 1 0 2.323823 1.813691 0.169436 20 1 0 3.058069 1.577828 -1.747972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390518 0.000000 3 C 2.397798 1.391124 0.000000 4 C 2.772473 2.415010 1.390927 0.000000 5 C 2.434113 2.821246 2.430443 1.398505 0.000000 6 C 1.391609 2.412448 2.767904 2.393181 1.399731 7 H 2.143606 3.390502 3.852889 3.379580 2.149404 8 C 3.799704 4.324281 3.826541 2.552209 1.506025 9 C 5.023870 5.295707 4.493191 3.125663 2.637039 10 H 5.649001 6.071387 5.387138 4.064171 3.396976 11 H 4.939678 4.968435 4.016310 2.742848 2.694424 12 H 3.994221 4.806238 4.569584 3.424479 2.142948 13 H 3.856348 3.387667 2.136419 1.084250 2.155253 14 H 3.383356 2.149108 1.083992 2.143706 3.405644 15 H 2.153148 1.083381 2.152968 3.397946 3.904611 16 H 1.083965 2.149662 3.384124 3.856381 3.409473 17 H 5.803527 5.973231 5.041560 3.660969 3.369671 18 B 4.877457 5.242230 4.567710 3.277406 2.648096 19 H 5.048394 5.124367 4.266336 3.085900 2.952731 20 H 5.836982 6.339303 5.740932 4.453259 3.691887 6 7 8 9 10 6 C 0.000000 7 H 1.085029 0.000000 8 C 2.509011 2.694385 0.000000 9 C 3.844564 4.114530 1.574134 0.000000 10 H 4.399891 4.455621 2.214749 1.086880 0.000000 11 H 3.967061 4.455262 2.217760 1.087417 1.797085 12 H 2.605628 2.345066 1.087346 2.187049 2.326630 13 H 3.383647 4.286762 2.778080 2.840367 3.862348 14 H 3.851847 4.936852 4.693145 5.137176 6.072809 15 H 3.396714 4.286599 5.407213 6.354355 7.129544 16 H 2.145511 2.459748 4.652813 5.949584 6.482161 17 H 4.651074 4.943005 2.252936 1.116595 1.748228 18 B 3.697099 3.885969 1.549307 2.034860 2.764381 19 H 4.100217 4.529612 2.373202 2.667170 3.597889 20 H 4.577486 4.529430 2.381202 2.640563 2.989893 11 12 13 14 15 11 H 0.000000 12 H 2.952976 0.000000 13 H 2.291666 3.798558 0.000000 14 H 4.513800 5.524333 2.447774 0.000000 15 H 5.967896 5.868861 4.280235 2.481875 0.000000 16 H 5.927379 4.658179 4.940279 4.285053 2.484115 17 H 1.742521 2.942132 3.130098 5.564439 7.017333 18 B 2.824698 2.237767 3.146672 5.269973 6.288976 19 H 3.111972 3.275125 2.733623 4.778740 6.098671 20 H 3.618221 2.630176 4.308913 6.460044 7.388646 16 17 18 19 20 16 H 0.000000 17 H 6.761172 0.000000 18 B 5.743992 1.840225 0.000000 19 H 5.987679 2.227064 1.190722 0.000000 20 H 6.611321 2.243829 1.190946 2.066689 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8492507 1.0804236 0.9456867 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.1070788938 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.09D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000065 -0.000185 0.000009 Rot= 1.000000 -0.000013 0.000003 0.000044 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.397736192 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14607871D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-02 5.53D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.27D-04 3.90D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.14D-06 1.32D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.61D-09 6.43D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.61D-12 2.03D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.66D-15 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 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 0.000671791 -0.000504299 -0.000269262 2 6 0.000452505 -0.000396629 -0.000275191 3 6 0.000314868 -0.000199794 -0.000023279 4 6 0.000407299 0.000447076 0.000171345 5 6 0.000591723 0.000918277 0.000187781 6 6 0.000799009 0.000108292 -0.000067688 7 1 0.000085573 -0.000006607 -0.000006113 8 6 0.001103825 0.001155423 0.000747727 9 6 -0.001382661 -0.004075048 0.000989658 10 1 -0.000384985 -0.000443735 0.000014248 11 1 -0.000492954 -0.000473949 -0.000088120 12 1 0.000053751 0.000085213 0.000064672 13 1 0.000029835 0.000042419 0.000021090 14 1 0.000008620 -0.000041750 -0.000001692 15 1 0.000029191 -0.000059723 -0.000037750 16 1 0.000063161 -0.000088620 -0.000033952 17 1 0.000064017 -0.000738256 0.000246084 18 5 -0.002211995 0.003709621 -0.001401202 19 1 -0.000101642 0.000362950 -0.000138161 20 1 -0.000100933 0.000199139 -0.000100194 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075048 RMS 0.000899613 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000346( 1) 3 C 2 -0.001739( 2) 1 -0.006277( 20) 4 C 3 -0.002446( 3) 2 -0.010273( 21) 1 -0.018815( 38) 0 5 C 4 -0.000277( 4) 3 -0.007944( 22) 2 -0.009818( 39) 0 6 C 1 0.000785( 5) 2 -0.001213( 23) 3 -0.008384( 40) 0 7 H 6 0.000005( 6) 1 0.000176( 24) 2 -0.000011( 41) 0 8 C 5 -0.003074( 7) 6 -0.000533( 25) 1 -0.004118( 42) 0 9 C 8 0.000655( 8) 5 -0.009320( 26) 6 0.012566( 43) 0 10 H 9 -0.000099( 9) 8 -0.000260( 27) 5 -0.000998( 44) 0 11 H 9 0.000029( 10) 8 -0.000690( 28) 5 0.001058( 45) 0 12 H 8 -0.000073( 11) 5 0.000085( 29) 6 0.000159( 46) 0 13 H 4 0.000037( 12) 5 0.000005( 30) 6 0.000074( 47) 0 14 H 3 -0.000002( 13) 4 -0.000017( 31) 5 -0.000074( 48) 0 15 H 2 -0.000045( 14) 1 -0.000036( 32) 6 0.000105( 49) 0 16 H 1 -0.000038( 15) 2 0.000126( 33) 3 -0.000156( 50) 0 17 H 9 -0.000493( 16) 2 0.000903( 34) 3 0.001626( 51) 0 18 B 8 0.001199( 17) 2 -0.007096( 35) 3 -0.013623( 52) 0 19 H 18 0.000141( 18) 1 0.000094( 36) 2 -0.000436( 53) 0 20 H 18 0.000136( 19) 19 -0.000416( 37) 1 -0.000160( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.018815292 RMS 0.004823293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.28832 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337085 -0.077351 -0.258542 2 6 0 -2.342900 -0.070998 1.131945 3 6 0 -1.130091 -0.075371 1.813346 4 6 0 0.072003 -0.072634 1.113627 5 6 0 0.096815 -0.070004 -0.284647 6 6 0 -1.132062 -0.083936 -0.954576 7 1 0 -1.144137 -0.085332 -2.039539 8 6 0 1.371087 0.037026 -1.080391 9 6 0 2.633378 -0.739102 -0.547888 10 1 0 3.053070 -1.384392 -1.315270 11 1 0 2.406286 -1.295361 0.358522 12 1 0 1.194202 -0.239548 -2.117058 13 1 0 1.001457 -0.048186 1.671402 14 1 0 -1.117187 -0.071931 2.897256 15 1 0 -3.278749 -0.064675 1.677713 16 1 0 -3.272452 -0.078197 -0.806326 17 1 0 3.466403 -0.056104 -0.256117 18 5 0 2.314142 1.249418 -0.878591 19 1 0 2.322921 1.816818 0.168243 20 1 0 3.057190 1.579549 -1.748835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390514 0.000000 3 C 2.397824 1.391127 0.000000 4 C 2.772468 2.414973 1.390915 0.000000 5 C 2.434052 2.821161 2.430412 1.398497 0.000000 6 C 1.391613 2.412440 2.767935 2.393191 1.399693 7 H 2.143627 3.390508 3.852923 3.379588 2.149382 8 C 3.799876 4.324327 3.826518 2.552129 1.506132 9 C 5.022662 5.294483 4.492178 3.124973 2.636501 10 H 5.646131 6.068802 5.385221 4.062882 3.395473 11 H 4.935979 4.965080 4.013832 2.741190 2.692363 12 H 3.993792 4.805780 4.569176 3.424108 2.142599 13 H 3.856346 3.387663 2.136442 1.084249 2.155222 14 H 3.383377 2.149115 1.083992 2.143713 3.405629 15 H 2.153132 1.083381 2.152962 3.397911 3.904526 16 H 1.083964 2.149654 3.384140 3.856375 3.409425 17 H 5.803528 5.972851 5.040913 3.660386 3.369737 18 B 4.876340 5.241545 4.567749 3.277795 2.647675 19 H 5.048334 5.124691 4.267321 3.087136 2.953092 20 H 5.836479 6.339099 5.741185 4.453621 3.691705 6 7 8 9 10 6 C 0.000000 7 H 1.085031 0.000000 8 C 2.509227 2.694678 0.000000 9 C 3.843589 4.113643 1.574583 0.000000 10 H 4.397342 4.452939 2.214647 1.086929 0.000000 11 H 3.963797 4.452007 2.217512 1.087461 1.796617 12 H 2.605204 2.344701 1.087410 2.187024 2.325708 13 H 3.383629 4.286728 2.777814 2.840031 3.861964 14 H 3.851879 4.936886 4.693086 5.136231 6.071159 15 H 3.396701 4.286601 5.407260 6.353062 7.126818 16 H 2.145525 2.459794 4.653047 5.948311 6.478996 17 H 4.651291 4.943534 2.253541 1.116041 1.748428 18 B 3.695934 3.884463 1.549183 2.040953 2.770137 19 H 4.100060 4.529124 2.373337 2.672443 3.603009 20 H 4.576883 4.528519 2.380994 2.645379 2.995486 11 12 13 14 15 11 H 0.000000 12 H 2.951674 0.000000 13 H 2.291865 3.798183 0.000000 14 H 4.511853 5.523944 2.447843 0.000000 15 H 5.964435 5.868403 4.280243 2.481872 0.000000 16 H 5.923379 4.657794 4.940277 4.285058 2.484083 17 H 1.742810 2.942728 3.129114 5.563570 7.016898 18 B 2.831049 2.237204 3.147917 5.270389 6.288240 19 H 3.119104 3.274942 2.735688 4.780086 6.098952 20 H 3.623497 2.629719 4.309707 6.460570 7.388425 16 17 18 19 20 16 H 0.000000 17 H 6.761315 0.000000 18 B 5.742631 1.849207 0.000000 19 H 5.987409 2.235055 1.190749 0.000000 20 H 6.610659 2.251893 1.190979 2.066552 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8445151 1.0806051 0.9461171 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.0799042912 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.08D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000067 -0.000182 0.000009 Rot= 1.000000 -0.000013 0.000003 0.000043 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.397828170 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14661080D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-02 5.54D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.27D-04 3.93D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.14D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.63D-09 6.45D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.64D-12 2.03D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.68D-15 7.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 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 0.000661458 -0.000494356 -0.000267971 2 6 0.000446032 -0.000413864 -0.000273981 3 6 0.000308099 -0.000184495 -0.000020361 4 6 0.000400864 0.000464527 0.000175871 5 6 0.000576382 0.000901611 0.000190987 6 6 0.000785545 0.000129004 -0.000064772 7 1 0.000084819 -0.000003545 -0.000005841 8 6 0.001057057 0.001076402 0.000721279 9 6 -0.001390805 -0.003920625 0.000935399 10 1 -0.000366342 -0.000420009 0.000012449 11 1 -0.000474956 -0.000456287 -0.000087132 12 1 0.000049872 0.000081787 0.000061951 13 1 0.000029340 0.000045111 0.000021386 14 1 0.000007805 -0.000039438 -0.000001454 15 1 0.000028692 -0.000063454 -0.000037586 16 1 0.000062243 -0.000087246 -0.000033707 17 1 0.000051805 -0.000705155 0.000239618 18 5 -0.002111454 0.003541859 -0.001334051 19 1 -0.000105450 0.000352798 -0.000134918 20 1 -0.000101007 0.000195375 -0.000097165 ------------------------------------------------------------------- Cartesian Forces: Max 0.003920625 RMS 0.000864871 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000316( 1) 3 C 2 -0.001701( 2) 1 -0.006180( 20) 4 C 3 -0.002381( 3) 2 -0.010058( 21) 1 -0.018138( 38) 0 5 C 4 -0.000250( 4) 3 -0.007761( 22) 2 -0.009507( 39) 0 6 C 1 0.000746( 5) 2 -0.001240( 23) 3 -0.008060( 40) 0 7 H 6 0.000005( 6) 1 0.000174( 24) 2 -0.000006( 41) 0 8 C 5 -0.003012( 7) 6 -0.000596( 25) 1 -0.004056( 42) 0 9 C 8 0.000562( 8) 5 -0.008992( 26) 6 0.012116( 43) 0 10 H 9 -0.000094( 9) 8 -0.000251( 27) 5 -0.000946( 44) 0 11 H 9 0.000026( 10) 8 -0.000664( 28) 5 0.001020( 45) 0 12 H 8 -0.000070( 11) 5 0.000078( 29) 6 0.000152( 46) 0 13 H 4 0.000037( 12) 5 0.000006( 30) 6 0.000078( 47) 0 14 H 3 -0.000002( 13) 4 -0.000016( 31) 5 -0.000070( 48) 0 15 H 2 -0.000044( 14) 1 -0.000036( 32) 6 0.000112( 49) 0 16 H 1 -0.000037( 15) 2 0.000124( 33) 3 -0.000154( 50) 0 17 H 9 -0.000475( 16) 2 0.000832( 34) 3 0.001558( 51) 0 18 B 8 0.001145( 17) 2 -0.006819( 35) 3 -0.013044( 52) 0 19 H 18 0.000139( 18) 1 0.000079( 36) 2 -0.000424( 53) 0 20 H 18 0.000131( 19) 19 -0.000410( 37) 1 -0.000160( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.018137912 RMS 0.004660469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.32747 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336583 -0.077725 -0.258747 2 6 0 -2.342562 -0.071321 1.131736 3 6 0 -1.129858 -0.075506 1.813331 4 6 0 0.072307 -0.072272 1.113763 5 6 0 0.097250 -0.069321 -0.284500 6 6 0 -1.131467 -0.083829 -0.954624 7 1 0 -1.143369 -0.085350 -2.039591 8 6 0 1.371877 0.037822 -1.079850 9 6 0 2.632313 -0.742041 -0.547194 10 1 0 3.049819 -1.388122 -1.315172 11 1 0 2.402034 -1.299455 0.357753 12 1 0 1.194638 -0.238819 -2.116505 13 1 0 1.001722 -0.047763 1.671598 14 1 0 -1.117120 -0.072280 2.897244 15 1 0 -3.278491 -0.065269 1.677372 16 1 0 -3.271890 -0.078986 -0.806632 17 1 0 3.466833 -0.062372 -0.253960 18 5 0 2.312421 1.252302 -0.879676 19 1 0 2.321949 1.819978 0.167032 20 1 0 3.056276 1.581304 -1.749704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390511 0.000000 3 C 2.397853 1.391129 0.000000 4 C 2.772466 2.414936 1.390901 0.000000 5 C 2.433985 2.821066 2.430376 1.398489 0.000000 6 C 1.391614 2.412428 2.767968 2.393205 1.399651 7 H 2.143647 3.390512 3.852958 3.379598 2.149357 8 C 3.800032 4.324359 3.826489 2.552047 1.506232 9 C 5.021399 5.293208 4.491133 3.124260 2.635926 10 H 5.643271 6.066226 5.383326 4.061621 3.393992 11 H 4.932261 4.961709 4.011361 2.739554 2.690306 12 H 3.993338 4.805301 4.568760 3.423741 2.142250 13 H 3.856347 3.387660 2.136467 1.084248 2.155192 14 H 3.383400 2.149122 1.083992 2.143721 3.405612 15 H 2.153113 1.083382 2.152954 3.397874 3.904431 16 H 1.083964 2.149647 3.384157 3.856373 3.409373 17 H 5.803439 5.972379 5.040182 3.659723 3.369729 18 B 4.875220 5.240861 4.567784 3.278172 2.647245 19 H 5.048217 5.124972 4.268271 3.088333 2.953408 20 H 5.835946 6.338874 5.741425 4.453968 3.691506 6 7 8 9 10 6 C 0.000000 7 H 1.085033 0.000000 8 C 2.509425 2.694947 0.000000 9 C 3.842562 4.112696 1.574994 0.000000 10 H 4.394807 4.450261 2.214538 1.086979 0.000000 11 H 3.960519 4.448730 2.217259 1.087506 1.796154 12 H 2.604756 2.344301 1.087474 2.186980 2.324807 13 H 3.383613 4.286695 2.777554 2.839698 3.861614 14 H 3.851912 4.936921 4.693027 5.135268 6.069536 15 H 3.396683 4.286602 5.407293 6.351717 7.124098 16 H 2.145538 2.459843 4.653264 5.946980 6.475836 17 H 4.651425 4.943983 2.254101 1.115508 1.748623 18 B 3.694757 3.882937 1.549082 2.047018 2.775833 19 H 4.099839 4.528564 2.373485 2.677758 3.608134 20 H 4.576244 4.527559 2.380807 2.650228 3.001058 11 12 13 14 15 11 H 0.000000 12 H 2.950375 0.000000 13 H 2.292116 3.797821 0.000000 14 H 4.509924 5.523553 2.447917 0.000000 15 H 5.960954 5.867922 4.280253 2.481866 0.000000 16 H 5.919354 4.657380 4.940279 4.285064 2.484050 17 H 1.743091 2.943311 3.128060 5.562626 7.016370 18 B 2.837381 2.236656 3.149143 5.270806 6.287510 19 H 3.126284 3.274755 2.737732 4.781411 6.099198 20 H 3.628799 2.629275 4.310494 6.461091 7.388188 16 17 18 19 20 16 H 0.000000 17 H 6.761369 0.000000 18 B 5.741271 1.858106 0.000000 19 H 5.987080 2.243042 1.190775 0.000000 20 H 6.609964 2.259973 1.191013 2.066417 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8397907 1.0807973 0.9465562 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.0540964583 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.08D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000070 -0.000180 0.000008 Rot= 1.000000 -0.000013 0.000003 0.000042 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.397916540 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14714023D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.23D-02 5.55D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.27D-04 3.95D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.14D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.65D-09 6.47D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.68D-12 2.04D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.71D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 341 with 63 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 0.000649931 -0.000484329 -0.000265865 2 6 0.000438670 -0.000430089 -0.000271941 3 6 0.000300956 -0.000169522 -0.000017654 4 6 0.000393747 0.000480989 0.000179443 5 6 0.000560724 0.000884877 0.000193291 6 6 0.000770829 0.000148347 -0.000061812 7 1 0.000083856 -0.000000611 -0.000005567 8 6 0.001011674 0.001002459 0.000694798 9 6 -0.001392217 -0.003770410 0.000883621 10 1 -0.000348232 -0.000397227 0.000010580 11 1 -0.000457507 -0.000439424 -0.000086325 12 1 0.000046239 0.000078359 0.000059307 13 1 0.000028798 0.000047706 0.000021581 14 1 0.000007041 -0.000037145 -0.000001234 15 1 0.000028147 -0.000066961 -0.000037309 16 1 0.000061214 -0.000085806 -0.000033377 17 1 0.000040647 -0.000673435 0.000233447 18 5 -0.002015203 0.003378539 -0.001269443 19 1 -0.000108641 0.000342379 -0.000131534 20 1 -0.000100671 0.000191305 -0.000094007 ------------------------------------------------------------------- Cartesian Forces: Max 0.003770410 RMS 0.000831150 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000288( 1) 3 C 2 -0.001661( 2) 1 -0.006072( 20) 4 C 3 -0.002315( 3) 2 -0.009830( 21) 1 -0.017477( 38) 0 5 C 4 -0.000224( 4) 3 -0.007569( 22) 2 -0.009204( 39) 0 6 C 1 0.000707( 5) 2 -0.001260( 23) 3 -0.007744( 40) 0 7 H 6 0.000005( 6) 1 0.000172( 24) 2 -0.000000( 41) 0 8 C 5 -0.002946( 7) 6 -0.000651( 25) 1 -0.003992( 42) 0 9 C 8 0.000479( 8) 5 -0.008668( 26) 6 0.011676( 43) 0 10 H 9 -0.000089( 9) 8 -0.000241( 27) 5 -0.000896( 44) 0 11 H 9 0.000023( 10) 8 -0.000639( 28) 5 0.000983( 45) 0 12 H 8 -0.000067( 11) 5 0.000072( 29) 6 0.000146( 46) 0 13 H 4 0.000037( 12) 5 0.000007( 30) 6 0.000083( 47) 0 14 H 3 -0.000001( 13) 4 -0.000014( 31) 5 -0.000066( 48) 0 15 H 2 -0.000043( 14) 1 -0.000036( 32) 6 0.000118( 49) 0 16 H 1 -0.000037( 15) 2 0.000123( 33) 3 -0.000151( 50) 0 17 H 9 -0.000458( 16) 2 0.000766( 34) 3 0.001493( 51) 0 18 B 8 0.001092( 17) 2 -0.006548( 35) 3 -0.012481( 52) 0 19 H 18 0.000137( 18) 1 0.000065( 36) 2 -0.000411( 53) 0 20 H 18 0.000127( 19) 19 -0.000404( 37) 1 -0.000159( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.017477407 RMS 0.004500257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Point Number: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.36662 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336071 -0.078107 -0.258957 2 6 0 -2.342216 -0.071670 1.131521 3 6 0 -1.129621 -0.075635 1.813318 4 6 0 0.072618 -0.071883 1.113907 5 6 0 0.097691 -0.068623 -0.284345 6 6 0 -1.130859 -0.083704 -0.954672 7 1 0 -1.142579 -0.085343 -2.039642 8 6 0 1.372665 0.038593 -1.079307 9 6 0 2.631206 -0.744983 -0.546511 10 1 0 3.046604 -1.391793 -1.315088 11 1 0 2.397770 -1.303563 0.356961 12 1 0 1.195059 -0.238093 -2.115955 13 1 0 1.001993 -0.047299 1.671804 14 1 0 -1.117057 -0.072621 2.897233 15 1 0 -3.278227 -0.065920 1.677020 16 1 0 -3.271315 -0.079792 -0.806947 17 1 0 3.467181 -0.068605 -0.251771 18 5 0 2.310711 1.255166 -0.880751 19 1 0 2.320911 1.823168 0.165804 20 1 0 3.055329 1.583092 -1.750579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390507 0.000000 3 C 2.397885 1.391132 0.000000 4 C 2.772467 2.414898 1.390888 0.000000 5 C 2.433912 2.820962 2.430337 1.398481 0.000000 6 C 1.391612 2.412412 2.768002 2.393223 1.399607 7 H 2.143668 3.390515 3.852995 3.379609 2.149329 8 C 3.800172 4.324379 3.826456 2.551964 1.506326 9 C 5.020085 5.291887 4.490061 3.123528 2.635317 10 H 5.640423 6.063662 5.381455 4.060391 3.392536 11 H 4.928524 4.958323 4.008899 2.737944 2.688255 12 H 3.992858 4.804800 4.568339 3.423377 2.141899 13 H 3.856352 3.387658 2.136494 1.084246 2.155165 14 H 3.383425 2.149129 1.083992 2.143730 3.405594 15 H 2.153094 1.083383 2.152946 3.397836 3.904328 16 H 1.083964 2.149639 3.384178 3.856375 3.409316 17 H 5.803264 5.971817 5.039369 3.658982 3.369648 18 B 4.874097 5.240178 4.567815 3.278534 2.646805 19 H 5.048044 5.125209 4.269184 3.089489 2.953678 20 H 5.835384 6.338630 5.741651 4.454300 3.691291 6 7 8 9 10 6 C 0.000000 7 H 1.085035 0.000000 8 C 2.509606 2.695191 0.000000 9 C 3.841487 4.111694 1.575370 0.000000 10 H 4.392289 4.447589 2.214423 1.087028 0.000000 11 H 3.957229 4.445429 2.217000 1.087550 1.795694 12 H 2.604287 2.343866 1.087537 2.186918 2.323926 13 H 3.383601 4.286661 2.777298 2.839370 3.861298 14 H 3.851946 4.936958 4.692969 5.134289 6.067943 15 H 3.396661 4.286600 5.407315 6.350324 7.121386 16 H 2.145551 2.459895 4.653466 5.945592 6.472686 17 H 4.651481 4.944355 2.254619 1.114995 1.748815 18 B 3.693568 3.881392 1.549002 2.053054 2.781470 19 H 4.099554 4.527932 2.373644 2.683110 3.613260 20 H 4.575571 4.526552 2.380639 2.655107 3.006604 11 12 13 14 15 11 H 0.000000 12 H 2.949076 0.000000 13 H 2.292423 3.797472 0.000000 14 H 4.508016 5.523162 2.447997 0.000000 15 H 5.957454 5.867417 4.280263 2.481859 0.000000 16 H 5.915304 4.656937 4.940285 4.285070 2.484015 17 H 1.743363 2.943883 3.126939 5.561608 7.015751 18 B 2.843695 2.236119 3.150348 5.271221 6.286787 19 H 3.133512 3.274563 2.739750 4.782713 6.099407 20 H 3.634127 2.628844 4.311272 6.461606 7.387937 16 17 18 19 20 16 H 0.000000 17 H 6.761337 0.000000 18 B 5.739911 1.866924 0.000000 19 H 5.986693 2.251024 1.190802 0.000000 20 H 6.609240 2.268071 1.191047 2.066284 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8350790 1.0809999 0.9470036 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.0296071741 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.08D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000072 -0.000178 0.000007 Rot= 1.000000 -0.000012 0.000003 0.000041 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.398001417 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14766694D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.23D-02 5.56D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.27D-04 3.97D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.30D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.66D-09 6.49D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.71D-12 2.04D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.73D-15 7.49D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 342 with 63 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 0.000637275 -0.000474257 -0.000262972 2 6 0.000430469 -0.000445226 -0.000269099 3 6 0.000293470 -0.000154911 -0.000015151 4 6 0.000385972 0.000496431 0.000182074 5 6 0.000544783 0.000868076 0.000194710 6 6 0.000754922 0.000166306 -0.000058833 7 1 0.000082691 0.000002178 -0.000005292 8 6 0.000967752 0.000933227 0.000668428 9 6 -0.001387535 -0.003624378 0.000834181 10 1 -0.000330632 -0.000375337 0.000008647 11 1 -0.000440579 -0.000423330 -0.000085690 12 1 0.000042846 0.000074946 0.000056742 13 1 0.000028212 0.000050191 0.000021678 14 1 0.000006329 -0.000034883 -0.000001033 15 1 0.000027559 -0.000070237 -0.000036922 16 1 0.000060080 -0.000084311 -0.000032964 17 1 0.000030469 -0.000643031 0.000227561 18 5 -0.001922882 0.003219812 -0.001207282 19 1 -0.000111246 0.000331765 -0.000128034 20 1 -0.000099956 0.000186966 -0.000090748 ------------------------------------------------------------------- Cartesian Forces: Max 0.003624378 RMS 0.000798421 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000261( 1) 3 C 2 -0.001619( 2) 1 -0.005954( 20) 4 C 3 -0.002247( 3) 2 -0.009591( 21) 1 -0.016834( 38) 0 5 C 4 -0.000200( 4) 3 -0.007370( 22) 2 -0.008907( 39) 0 6 C 1 0.000670( 5) 2 -0.001275( 23) 3 -0.007436( 40) 0 7 H 6 0.000005( 6) 1 0.000170( 24) 2 0.000004( 41) 0 8 C 5 -0.002877( 7) 6 -0.000699( 25) 1 -0.003926( 42) 0 9 C 8 0.000404( 8) 5 -0.008348( 26) 6 0.011246( 43) 0 10 H 9 -0.000085( 9) 8 -0.000232( 27) 5 -0.000847( 44) 0 11 H 9 0.000019( 10) 8 -0.000614( 28) 5 0.000948( 45) 0 12 H 8 -0.000063( 11) 5 0.000066( 29) 6 0.000139( 46) 0 13 H 4 0.000037( 12) 5 0.000008( 30) 6 0.000087( 47) 0 14 H 3 -0.000001( 13) 4 -0.000013( 31) 5 -0.000062( 48) 0 15 H 2 -0.000043( 14) 1 -0.000036( 32) 6 0.000124( 49) 0 16 H 1 -0.000036( 15) 2 0.000121( 33) 3 -0.000149( 50) 0 17 H 9 -0.000441( 16) 2 0.000704( 34) 3 0.001431( 51) 0 18 B 8 0.001039( 17) 2 -0.006284( 35) 3 -0.011933( 52) 0 19 H 18 0.000135( 18) 1 0.000051( 36) 2 -0.000398( 53) 0 20 H 18 0.000123( 19) 19 -0.000396( 37) 1 -0.000157( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.016833679 RMS 0.004342654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Point Number: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.40577 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335548 -0.078496 -0.259174 2 6 0 -2.341862 -0.072045 1.131299 3 6 0 -1.129381 -0.075758 1.813307 4 6 0 0.072934 -0.071465 1.114059 5 6 0 0.098136 -0.067910 -0.284183 6 6 0 -1.130240 -0.083559 -0.954720 7 1 0 -1.141769 -0.085308 -2.039693 8 6 0 1.373449 0.039340 -1.078764 9 6 0 2.630060 -0.747928 -0.545840 10 1 0 3.043427 -1.395404 -1.315019 11 1 0 2.393494 -1.307685 0.356141 12 1 0 1.195465 -0.237370 -2.115407 13 1 0 1.002268 -0.046791 1.672018 14 1 0 -1.116997 -0.072955 2.897224 15 1 0 -3.277958 -0.066629 1.676657 16 1 0 -3.270728 -0.080617 -0.807270 17 1 0 3.467447 -0.074801 -0.249548 18 5 0 2.309012 1.258007 -0.881816 19 1 0 2.319806 1.826386 0.164559 20 1 0 3.054352 1.584909 -1.751457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390502 0.000000 3 C 2.397920 1.391136 0.000000 4 C 2.772473 2.414858 1.390873 0.000000 5 C 2.433835 2.820851 2.430293 1.398474 0.000000 6 C 1.391609 2.412392 2.768038 2.393245 1.399561 7 H 2.143689 3.390515 3.853032 3.379623 2.149298 8 C 3.800298 4.324387 3.826419 2.551880 1.506414 9 C 5.018722 5.290522 4.488962 3.122780 2.634678 10 H 5.637590 6.061113 5.379611 4.059195 3.391106 11 H 4.924769 4.954924 4.006448 2.736362 2.686210 12 H 3.992354 4.804281 4.567912 3.423017 2.141547 13 H 3.856361 3.387658 2.136523 1.084245 2.155139 14 H 3.383451 2.149136 1.083992 2.143739 3.405573 15 H 2.153072 1.083384 2.152937 3.397796 3.904217 16 H 1.083963 2.149632 3.384201 3.856380 3.409256 17 H 5.803004 5.971166 5.038472 3.658163 3.369496 18 B 4.872972 5.239495 4.567840 3.278880 2.646355 19 H 5.047816 5.125405 4.270060 3.090602 2.953903 20 H 5.834796 6.338369 5.741863 4.454617 3.691060 6 7 8 9 10 6 C 0.000000 7 H 1.085036 0.000000 8 C 2.509771 2.695411 0.000000 9 C 3.840368 4.110639 1.575713 0.000000 10 H 4.389789 4.444926 2.214302 1.087076 0.000000 11 H 3.953927 4.442106 2.216737 1.087594 1.795239 12 H 2.603796 2.343399 1.087600 2.186840 2.323064 13 H 3.383592 4.286628 2.777048 2.839048 3.861020 14 H 3.851981 4.936995 4.692911 5.133295 6.066382 15 H 3.396634 4.286597 5.407325 6.348885 7.118685 16 H 2.145563 2.459950 4.653652 5.944152 6.469546 17 H 4.651459 4.944654 2.255096 1.114498 1.749004 18 B 3.692366 3.879828 1.548940 2.059059 2.787045 19 H 4.099206 4.527229 2.373811 2.688498 3.618385 20 H 4.574865 4.525499 2.380491 2.660013 3.012120 11 12 13 14 15 11 H 0.000000 12 H 2.947778 0.000000 13 H 2.292792 3.797134 0.000000 14 H 4.506131 5.522769 2.448081 0.000000 15 H 5.953936 5.866891 4.280275 2.481849 0.000000 16 H 5.911229 4.656466 4.940295 4.285078 2.483977 17 H 1.743628 2.944446 3.125749 5.560514 7.015043 18 B 2.849991 2.235596 3.151530 5.271635 6.286070 19 H 3.140786 3.274367 2.741739 4.783991 6.099582 20 H 3.639479 2.628427 4.312039 6.462113 7.387672 16 17 18 19 20 16 H 0.000000 17 H 6.761220 0.000000 18 B 5.738552 1.875663 0.000000 19 H 5.986250 2.259000 1.190828 0.000000 20 H 6.608488 2.276185 1.191081 2.066153 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8303816 1.0812121 0.9474588 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.0063834250 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.07D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000074 -0.000175 0.000007 Rot= 1.000000 -0.000012 0.000003 0.000040 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.398082910 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14819088D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.23D-02 5.56D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.27D-04 3.99D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.30D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.68D-09 6.51D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.75D-12 2.04D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.77D-15 7.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 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 0.000623559 -0.000464178 -0.000259327 2 6 0.000421488 -0.000459205 -0.000265486 3 6 0.000285674 -0.000140693 -0.000012847 4 6 0.000377572 0.000510822 0.000183785 5 6 0.000528595 0.000851207 0.000195267 6 6 0.000737894 0.000182866 -0.000055855 7 1 0.000081334 0.000004811 -0.000005019 8 6 0.000925345 0.000868383 0.000642294 9 6 -0.001377368 -0.003482484 0.000786948 10 1 -0.000313521 -0.000354293 0.000006661 11 1 -0.000424146 -0.000407971 -0.000085217 12 1 0.000039689 0.000071568 0.000054256 13 1 0.000027583 0.000052554 0.000021678 14 1 0.000005671 -0.000032660 -0.000000848 15 1 0.000026932 -0.000073272 -0.000036431 16 1 0.000058847 -0.000082775 -0.000032472 17 1 0.000021200 -0.000613882 0.000221953 18 5 -0.001834163 0.003065788 -0.001147477 19 1 -0.000113293 0.000321023 -0.000124445 20 1 -0.000098892 0.000182392 -0.000087417 ------------------------------------------------------------------- Cartesian Forces: Max 0.003482484 RMS 0.000766657 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000236( 1) 3 C 2 -0.001576( 2) 1 -0.005827( 20) 4 C 3 -0.002177( 3) 2 -0.009341( 21) 1 -0.016207( 38) 0 5 C 4 -0.000177( 4) 3 -0.007164( 22) 2 -0.008618( 39) 0 6 C 1 0.000634( 5) 2 -0.001283( 23) 3 -0.007138( 40) 0 7 H 6 0.000004( 6) 1 0.000167( 24) 2 0.000009( 41) 0 8 C 5 -0.002803( 7) 6 -0.000741( 25) 1 -0.003858( 42) 0 9 C 8 0.000337( 8) 5 -0.008031( 26) 6 0.010827( 43) 0 10 H 9 -0.000080( 9) 8 -0.000223( 27) 5 -0.000801( 44) 0 11 H 9 0.000016( 10) 8 -0.000590( 28) 5 0.000915( 45) 0 12 H 8 -0.000060( 11) 5 0.000061( 29) 6 0.000133( 46) 0 13 H 4 0.000036( 12) 5 0.000009( 30) 6 0.000092( 47) 0 14 H 3 -0.000001( 13) 4 -0.000011( 31) 5 -0.000058( 48) 0 15 H 2 -0.000042( 14) 1 -0.000036( 32) 6 0.000129( 49) 0 16 H 1 -0.000035( 15) 2 0.000119( 33) 3 -0.000146( 50) 0 17 H 9 -0.000425( 16) 2 0.000645( 34) 3 0.001372( 51) 0 18 B 8 0.000987( 17) 2 -0.006026( 35) 3 -0.011400( 52) 0 19 H 18 0.000133( 18) 1 0.000039( 36) 2 -0.000385( 53) 0 20 H 18 0.000119( 19) 19 -0.000388( 37) 1 -0.000155( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.016206550 RMS 0.004187660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Point Number: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.44492 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335015 -0.078893 -0.259396 2 6 0 -2.341502 -0.072448 1.131072 3 6 0 -1.129138 -0.075874 1.813297 4 6 0 0.073257 -0.071018 1.114218 5 6 0 0.098586 -0.067182 -0.284015 6 6 0 -1.129610 -0.083394 -0.954766 7 1 0 -1.140940 -0.085246 -2.039744 8 6 0 1.374230 0.040064 -1.078221 9 6 0 2.628876 -0.750876 -0.545181 10 1 0 3.040289 -1.398954 -1.314968 11 1 0 2.389205 -1.311826 0.355290 12 1 0 1.195856 -0.236652 -2.114860 13 1 0 1.002549 -0.046239 1.672241 14 1 0 -1.116942 -0.073279 2.897216 15 1 0 -3.277685 -0.067398 1.676286 16 1 0 -3.270130 -0.081461 -0.807601 17 1 0 3.467634 -0.080963 -0.247288 18 5 0 2.307324 1.260824 -0.882869 19 1 0 2.318636 1.829628 0.163300 20 1 0 3.053347 1.586755 -1.752338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390498 0.000000 3 C 2.397958 1.391140 0.000000 4 C 2.772481 2.414818 1.390858 0.000000 5 C 2.433753 2.820731 2.430246 1.398468 0.000000 6 C 1.391604 2.412369 2.768073 2.393270 1.399513 7 H 2.143710 3.390514 3.853070 3.379638 2.149263 8 C 3.800411 4.324384 3.826378 2.551795 1.506497 9 C 5.017315 5.289116 4.487841 3.122019 2.634011 10 H 5.634775 6.058581 5.377797 4.058034 3.389705 11 H 4.920998 4.951513 4.004010 2.734811 2.684174 12 H 3.991828 4.803742 4.567479 3.422662 2.141196 13 H 3.856374 3.387658 2.136554 1.084245 2.155116 14 H 3.383480 2.149143 1.083991 2.143749 3.405551 15 H 2.153049 1.083384 2.152928 3.397755 3.904098 16 H 1.083963 2.149624 3.384226 3.856389 3.409192 17 H 5.802662 5.970428 5.037494 3.657266 3.369277 18 B 4.871845 5.238812 4.567860 3.279210 2.645893 19 H 5.047533 5.125560 4.270898 3.091671 2.954082 20 H 5.834184 6.338091 5.742061 4.454918 3.690812 6 7 8 9 10 6 C 0.000000 7 H 1.085038 0.000000 8 C 2.509920 2.695608 0.000000 9 C 3.839207 4.109537 1.576025 0.000000 10 H 4.387312 4.442275 2.214176 1.087123 0.000000 11 H 3.950614 4.438762 2.216470 1.087638 1.794788 12 H 2.603286 2.342900 1.087663 2.186747 2.322220 13 H 3.383585 4.286595 2.776803 2.838735 3.860782 14 H 3.852017 4.937033 4.692855 5.132289 6.064856 15 H 3.396603 4.286592 5.407325 6.347402 7.115998 16 H 2.145574 2.460008 4.653824 5.942664 6.466421 17 H 4.651364 4.944883 2.255536 1.114019 1.749189 18 B 3.691153 3.878245 1.548897 2.065034 2.792555 19 H 4.098796 4.526456 2.373987 2.693918 3.623506 20 H 4.574128 4.524404 2.380362 2.664943 3.017602 11 12 13 14 15 11 H 0.000000 12 H 2.946477 0.000000 13 H 2.293226 3.796809 0.000000 14 H 4.504271 5.522376 2.448170 0.000000 15 H 5.950401 5.866345 4.280287 2.481837 0.000000 16 H 5.907130 4.655968 4.940308 4.285086 2.483938 17 H 1.743885 2.945003 3.124491 5.559344 7.014246 18 B 2.856269 2.235083 3.152688 5.272047 6.285361 19 H 3.148106 3.274166 2.743696 4.785243 6.099724 20 H 3.644853 2.628024 4.312793 6.462614 7.387397 16 17 18 19 20 16 H 0.000000 17 H 6.761022 0.000000 18 B 5.737193 1.884324 0.000000 19 H 5.985751 2.266967 1.190855 0.000000 20 H 6.607710 2.284315 1.191116 2.066024 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8257000 1.0814335 0.9479211 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.9843679999 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.07D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000076 -0.000173 0.000006 Rot= 1.000000 -0.000012 0.000003 0.000039 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.398161126 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14871213D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.23D-02 5.56D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.28D-04 4.00D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.29D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.70D-09 6.52D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.79D-12 2.05D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.78D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 342 with 63 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 0.000608860 -0.000454125 -0.000254967 2 6 0.000411788 -0.000471962 -0.000261137 3 6 0.000277601 -0.000126894 -0.000010735 4 6 0.000368582 0.000524124 0.000184602 5 6 0.000512197 0.000834268 0.000194990 6 6 0.000719822 0.000198010 -0.000052895 7 1 0.000079794 0.000007276 -0.000004748 8 6 0.000884484 0.000807637 0.000616500 9 6 -0.001362292 -0.003344670 0.000741803 10 1 -0.000296879 -0.000334050 0.000004630 11 1 -0.000408187 -0.000393318 -0.000084898 12 1 0.000036761 0.000068240 0.000051849 13 1 0.000026915 0.000054786 0.000021586 14 1 0.000005065 -0.000030484 -0.000000680 15 1 0.000026270 -0.000076058 -0.000035840 16 1 0.000057521 -0.000081209 -0.000031902 17 1 0.000012773 -0.000585929 0.000216613 18 5 -0.001748758 0.002916540 -0.001089945 19 1 -0.000114813 0.000310208 -0.000120789 20 1 -0.000097504 0.000177612 -0.000084036 ------------------------------------------------------------------- Cartesian Forces: Max 0.003344670 RMS 0.000735828 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000213( 1) 3 C 2 -0.001531( 2) 1 -0.005692( 20) 4 C 3 -0.002106( 3) 2 -0.009081( 21) 1 -0.015596( 38) 0 5 C 4 -0.000156( 4) 3 -0.006952( 22) 2 -0.008335( 39) 0 6 C 1 0.000600( 5) 2 -0.001286( 23) 3 -0.006848( 40) 0 7 H 6 0.000004( 6) 1 0.000164( 24) 2 0.000014( 41) 0 8 C 5 -0.002727( 7) 6 -0.000775( 25) 1 -0.003787( 42) 0 9 C 8 0.000278( 8) 5 -0.007719( 26) 6 0.010419( 43) 0 10 H 9 -0.000075( 9) 8 -0.000214( 27) 5 -0.000756( 44) 0 11 H 9 0.000013( 10) 8 -0.000566( 28) 5 0.000883( 45) 0 12 H 8 -0.000058( 11) 5 0.000056( 29) 6 0.000127( 46) 0 13 H 4 0.000036( 12) 5 0.000009( 30) 6 0.000096( 47) 0 14 H 3 -0.000001( 13) 4 -0.000010( 31) 5 -0.000054( 48) 0 15 H 2 -0.000041( 14) 1 -0.000036( 32) 6 0.000134( 49) 0 16 H 1 -0.000034( 15) 2 0.000116( 33) 3 -0.000143( 50) 0 17 H 9 -0.000409( 16) 2 0.000590( 34) 3 0.001316( 51) 0 18 B 8 0.000936( 17) 2 -0.005774( 35) 3 -0.010882( 52) 0 19 H 18 0.000130( 18) 1 0.000027( 36) 2 -0.000372( 53) 0 20 H 18 0.000114( 19) 19 -0.000380( 37) 1 -0.000152( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015595767 RMS 0.004035274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Point Number: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.48406 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334474 -0.079297 -0.259624 2 6 0 -2.341136 -0.072878 1.130838 3 6 0 -1.128891 -0.075982 1.813288 4 6 0 0.073585 -0.070540 1.114385 5 6 0 0.099039 -0.066438 -0.283840 6 6 0 -1.128970 -0.083209 -0.954813 7 1 0 -1.140093 -0.085155 -2.039793 8 6 0 1.375007 0.040766 -1.077678 9 6 0 2.627658 -0.753826 -0.544534 10 1 0 3.037195 -1.402440 -1.314936 11 1 0 2.384903 -1.315989 0.354407 12 1 0 1.196234 -0.235938 -2.114317 13 1 0 1.002834 -0.045640 1.672472 14 1 0 -1.116891 -0.073595 2.897210 15 1 0 -3.277407 -0.068227 1.675905 16 1 0 -3.269521 -0.082324 -0.807941 17 1 0 3.467744 -0.087093 -0.244987 18 5 0 2.305647 1.263616 -0.883912 19 1 0 2.317404 1.832890 0.162027 20 1 0 3.052315 1.588627 -1.753219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390493 0.000000 3 C 2.397999 1.391145 0.000000 4 C 2.772493 2.414778 1.390843 0.000000 5 C 2.433667 2.820605 2.430195 1.398462 0.000000 6 C 1.391597 2.412342 2.768110 2.393298 1.399462 7 H 2.143731 3.390510 3.853108 3.379654 2.149226 8 C 3.800510 4.324370 3.826333 2.551711 1.506574 9 C 5.015866 5.287672 4.486698 3.121246 2.633320 10 H 5.631981 6.056070 5.376016 4.056913 3.388336 11 H 4.917210 4.948092 4.001588 2.733295 2.682146 12 H 3.991280 4.803187 4.567042 3.422311 2.140844 13 H 3.856390 3.387660 2.136586 1.084244 2.155094 14 H 3.383510 2.149150 1.083991 2.143760 3.405527 15 H 2.153025 1.083385 2.152917 3.397713 3.903971 16 H 1.083962 2.149617 3.384254 3.856401 3.409125 17 H 5.802241 5.969605 5.036435 3.656293 3.368992 18 B 4.870716 5.238132 4.567873 3.279522 2.645420 19 H 5.047198 5.125675 4.271698 3.092694 2.954215 20 H 5.833549 6.337799 5.742245 4.455201 3.690549 6 7 8 9 10 6 C 0.000000 7 H 1.085039 0.000000 8 C 2.510054 2.695784 0.000000 9 C 3.838008 4.108389 1.576310 0.000000 10 H 4.384859 4.439639 2.214047 1.087170 0.000000 11 H 3.947291 4.435397 2.216200 1.087682 1.794342 12 H 2.602758 2.342373 1.087725 2.186641 2.321395 13 H 3.383582 4.286561 2.776563 2.838432 3.860587 14 H 3.852054 4.937071 4.692800 5.131273 6.063368 15 H 3.396569 4.286585 5.407315 6.345879 7.113329 16 H 2.145584 2.460068 4.653983 5.941129 6.463313 17 H 4.651198 4.945047 2.255940 1.113556 1.749372 18 B 3.689927 3.876644 1.548869 2.070976 2.797999 19 H 4.098324 4.525615 2.374171 2.699368 3.628620 20 H 4.573362 4.523268 2.380250 2.669895 3.023046 11 12 13 14 15 11 H 0.000000 12 H 2.945172 0.000000 13 H 2.293730 3.796496 0.000000 14 H 4.502439 5.521984 2.448264 0.000000 15 H 5.946850 5.865780 4.280302 2.481823 0.000000 16 H 5.903007 4.655447 4.940324 4.285094 2.483898 17 H 1.744134 2.945556 3.123163 5.558099 7.013362 18 B 2.862530 2.234582 3.153819 5.272455 6.284661 19 H 3.155473 3.273960 2.745617 4.786470 6.099835 20 H 3.650249 2.627635 4.313532 6.463107 7.387113 16 17 18 19 20 16 H 0.000000 17 H 6.760745 0.000000 18 B 5.735837 1.892910 0.000000 19 H 5.985199 2.274924 1.190882 0.000000 20 H 6.606908 2.292462 1.191151 2.065896 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8210355 1.0816632 0.9483901 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.9635001098 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.07D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000078 -0.000171 0.000005 Rot= 1.000000 -0.000012 0.000003 0.000038 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.398236166 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14923068D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.22D-02 5.55D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.28D-04 4.02D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.29D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.71D-09 6.54D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.82D-12 2.05D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.81D-15 7.56D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 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 0.000593262 -0.000444130 -0.000249933 2 6 0.000401432 -0.000483443 -0.000256096 3 6 0.000269288 -0.000113538 -0.000008807 4 6 0.000359042 0.000536303 0.000184559 5 6 0.000495628 0.000817259 0.000193915 6 6 0.000700790 0.000211725 -0.000049970 7 1 0.000078083 0.000009564 -0.000004481 8 6 0.000845179 0.000750733 0.000591130 9 6 -0.001342854 -0.003210863 0.000698642 10 1 -0.000280691 -0.000314566 0.000002563 11 1 -0.000392686 -0.000379340 -0.000084724 12 1 0.000034053 0.000064977 0.000049519 13 1 0.000026209 0.000056875 0.000021407 14 1 0.000004513 -0.000028361 -0.000000528 15 1 0.000025577 -0.000078589 -0.000035156 16 1 0.000056108 -0.000079622 -0.000031260 17 1 0.000005122 -0.000559119 0.000211536 18 5 -0.001666407 0.002772109 -0.001034606 19 1 -0.000115831 0.000299373 -0.000117086 20 1 -0.000095818 0.000172653 -0.000080625 ------------------------------------------------------------------- Cartesian Forces: Max 0.003210863 RMS 0.000705910 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000191( 1) 3 C 2 -0.001485( 2) 1 -0.005548( 20) 4 C 3 -0.002034( 3) 2 -0.008814( 21) 1 -0.015001( 38) 0 5 C 4 -0.000137( 4) 3 -0.006735( 22) 2 -0.008059( 39) 0 6 C 1 0.000567( 5) 2 -0.001283( 23) 3 -0.006568( 40) 0 7 H 6 0.000004( 6) 1 0.000160( 24) 2 0.000018( 41) 0 8 C 5 -0.002647( 7) 6 -0.000803( 25) 1 -0.003714( 42) 0 9 C 8 0.000225( 8) 5 -0.007411( 26) 6 0.010022( 43) 0 10 H 9 -0.000070( 9) 8 -0.000206( 27) 5 -0.000712( 44) 0 11 H 9 0.000010( 10) 8 -0.000543( 28) 5 0.000853( 45) 0 12 H 8 -0.000055( 11) 5 0.000051( 29) 6 0.000121( 46) 0 13 H 4 0.000035( 12) 5 0.000009( 30) 6 0.000099( 47) 0 14 H 3 -0.000001( 13) 4 -0.000009( 31) 5 -0.000051( 48) 0 15 H 2 -0.000040( 14) 1 -0.000035( 32) 6 0.000139( 49) 0 16 H 1 -0.000033( 15) 2 0.000114( 33) 3 -0.000140( 50) 0 17 H 9 -0.000393( 16) 2 0.000538( 34) 3 0.001263( 51) 0 18 B 8 0.000887( 17) 2 -0.005527( 35) 3 -0.010379( 52) 0 19 H 18 0.000127( 18) 1 0.000016( 36) 2 -0.000359( 53) 0 20 H 18 0.000110( 19) 19 -0.000370( 37) 1 -0.000149( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015001022 RMS 0.003885501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Point Number: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.52321 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333924 -0.079710 -0.259856 2 6 0 -2.340764 -0.073337 1.130601 3 6 0 -1.128643 -0.076082 1.813281 4 6 0 0.073917 -0.070031 1.114558 5 6 0 0.099497 -0.065678 -0.283658 6 6 0 -1.128321 -0.083004 -0.954858 7 1 0 -1.139230 -0.085036 -2.039842 8 6 0 1.375782 0.041447 -1.077135 9 6 0 2.626407 -0.756778 -0.543899 10 1 0 3.034146 -1.405862 -1.314925 11 1 0 2.380588 -1.320177 0.353487 12 1 0 1.196599 -0.235230 -2.113775 13 1 0 1.003123 -0.044993 1.672710 14 1 0 -1.116844 -0.073900 2.897205 15 1 0 -3.277125 -0.069120 1.675516 16 1 0 -3.268902 -0.083205 -0.808286 17 1 0 3.467777 -0.093190 -0.242644 18 5 0 2.303981 1.266382 -0.884944 19 1 0 2.316109 1.836172 0.160741 20 1 0 3.051260 1.590523 -1.754100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390488 0.000000 3 C 2.398043 1.391150 0.000000 4 C 2.772509 2.414737 1.390827 0.000000 5 C 2.433578 2.820472 2.430142 1.398457 0.000000 6 C 1.391588 2.412312 2.768148 2.393330 1.399410 7 H 2.143752 3.390505 3.853148 3.379673 2.149186 8 C 3.800598 4.324348 3.826285 2.551626 1.506647 9 C 5.014378 5.286192 4.485537 3.120466 2.632607 10 H 5.629212 6.053584 5.374271 4.055833 3.387000 11 H 4.913408 4.944662 3.999184 2.731817 2.680130 12 H 3.990714 4.802616 4.566601 3.421964 2.140492 13 H 3.856410 3.387663 2.136621 1.084243 2.155074 14 H 3.383541 2.149156 1.083991 2.143772 3.405502 15 H 2.152999 1.083385 2.152906 3.397670 3.903839 16 H 1.083962 2.149610 3.384284 3.856416 3.409055 17 H 5.801742 5.968697 5.035294 3.655245 3.368642 18 B 4.869585 5.237454 4.567880 3.279816 2.644934 19 H 5.046812 5.125751 4.272461 3.093671 2.954301 20 H 5.832893 6.337495 5.742417 4.455468 3.690271 6 7 8 9 10 6 C 0.000000 7 H 1.085040 0.000000 8 C 2.510174 2.695939 0.000000 9 C 3.836775 4.107202 1.576568 0.000000 10 H 4.382435 4.437021 2.213914 1.087217 0.000000 11 H 3.943959 4.432010 2.215928 1.087726 1.793900 12 H 2.602214 2.341820 1.087786 2.186521 2.320586 13 H 3.383580 4.286528 2.776328 2.838142 3.860438 14 H 3.852091 4.937111 4.692747 5.130249 6.061920 15 H 3.396531 4.286576 5.407297 6.344319 7.110680 16 H 2.145593 2.460130 4.654129 5.939552 6.460227 17 H 4.650965 4.945149 2.256312 1.113107 1.749551 18 B 3.688689 3.875025 1.548857 2.076885 2.803375 19 H 4.097792 4.524707 2.374361 2.704846 3.633723 20 H 4.572568 4.522096 2.380156 2.674866 3.028446 11 12 13 14 15 11 H 0.000000 12 H 2.943862 0.000000 13 H 2.294310 3.796195 0.000000 14 H 4.500637 5.521591 2.448363 0.000000 15 H 5.943285 5.865197 4.280317 2.481807 0.000000 16 H 5.898861 4.654902 4.940344 4.285104 2.483856 17 H 1.744377 2.946109 3.121766 5.556777 7.012391 18 B 2.868775 2.234090 3.154922 5.272860 6.283969 19 H 3.162886 3.273749 2.747501 4.787669 6.099914 20 H 3.655666 2.627262 4.314255 6.463592 7.386822 16 17 18 19 20 16 H 0.000000 17 H 6.760392 0.000000 18 B 5.734482 1.901422 0.000000 19 H 5.984595 2.282869 1.190909 0.000000 20 H 6.606086 2.300624 1.191186 2.065769 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8163897 1.0819007 0.9488651 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.9437160303 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.06D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000080 -0.000170 0.000004 Rot= 1.000000 -0.000012 0.000003 0.000037 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.398308131 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14974669D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.22D-02 5.55D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.28D-04 4.03D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.28D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.73D-09 6.55D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.86D-12 2.05D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.83D-15 7.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 342 with 63 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 0.000576853 -0.000434222 -0.000244272 2 6 0.000390488 -0.000493597 -0.000250408 3 6 0.000260770 -0.000100641 -0.000007054 4 6 0.000349000 0.000547320 0.000183697 5 6 0.000478925 0.000800176 0.000192082 6 6 0.000680889 0.000223999 -0.000047091 7 1 0.000076214 0.000011668 -0.000004219 8 6 0.000807420 0.000697444 0.000566254 9 6 -0.001319573 -0.003080977 0.000657368 10 1 -0.000264938 -0.000295802 0.000000470 11 1 -0.000377628 -0.000366007 -0.000084687 12 1 0.000031555 0.000061791 0.000047266 13 1 0.000025469 0.000058813 0.000021144 14 1 0.000004013 -0.000026296 -0.000000391 15 1 0.000024857 -0.000080858 -0.000034385 16 1 0.000054617 -0.000078021 -0.000030549 17 1 -0.000001818 -0.000533397 0.000206716 18 5 -0.001586881 0.002632506 -0.000981386 19 1 -0.000116377 0.000288561 -0.000113354 20 1 -0.000093856 0.000167539 -0.000077202 ------------------------------------------------------------------- Cartesian Forces: Max 0.003080977 RMS 0.000676876 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000171( 1) 3 C 2 -0.001437( 2) 1 -0.005397( 20) 4 C 3 -0.001962( 3) 2 -0.008538( 21) 1 -0.014422( 38) 0 5 C 4 -0.000118( 4) 3 -0.006513( 22) 2 -0.007788( 39) 0 6 C 1 0.000535( 5) 2 -0.001276( 23) 3 -0.006296( 40) 0 7 H 6 0.000003( 6) 1 0.000156( 24) 2 0.000021( 41) 0 8 C 5 -0.002565( 7) 6 -0.000824( 25) 1 -0.003639( 42) 0 9 C 8 0.000179( 8) 5 -0.007108( 26) 6 0.009634( 43) 0 10 H 9 -0.000066( 9) 8 -0.000198( 27) 5 -0.000670( 44) 0 11 H 9 0.000007( 10) 8 -0.000521( 28) 5 0.000824( 45) 0 12 H 8 -0.000052( 11) 5 0.000047( 29) 6 0.000115( 46) 0 13 H 4 0.000034( 12) 5 0.000010( 30) 6 0.000103( 47) 0 14 H 3 -0.000001( 13) 4 -0.000008( 31) 5 -0.000047( 48) 0 15 H 2 -0.000039( 14) 1 -0.000034( 32) 6 0.000143( 49) 0 16 H 1 -0.000032( 15) 2 0.000111( 33) 3 -0.000138( 50) 0 17 H 9 -0.000378( 16) 2 0.000489( 34) 3 0.001213( 51) 0 18 B 8 0.000839( 17) 2 -0.005287( 35) 3 -0.009890( 52) 0 19 H 18 0.000124( 18) 1 0.000006( 36) 2 -0.000346( 53) 0 20 H 18 0.000105( 19) 19 -0.000361( 37) 1 -0.000145( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014421959 RMS 0.003738349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Point Number: 91 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.56236 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333367 -0.080130 -0.260092 2 6 0 -2.340387 -0.073825 1.130358 3 6 0 -1.128391 -0.076175 1.813275 4 6 0 0.074254 -0.069490 1.114737 5 6 0 0.099958 -0.064903 -0.283471 6 6 0 -1.127664 -0.082779 -0.954903 7 1 0 -1.138352 -0.084889 -2.039890 8 6 0 1.376554 0.042106 -1.076593 9 6 0 2.625127 -0.759733 -0.543277 10 1 0 3.031147 -1.409215 -1.314937 11 1 0 2.376260 -1.324395 0.352528 12 1 0 1.196952 -0.234528 -2.113236 13 1 0 1.003416 -0.044296 1.672955 14 1 0 -1.116799 -0.074195 2.897202 15 1 0 -3.276840 -0.070075 1.675120 16 1 0 -3.268275 -0.084106 -0.808639 17 1 0 3.467735 -0.099256 -0.240253 18 5 0 2.302326 1.269122 -0.885965 19 1 0 2.314756 1.839469 0.159443 20 1 0 3.050183 1.592440 -1.754978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390482 0.000000 3 C 2.398089 1.391155 0.000000 4 C 2.772527 2.414695 1.390811 0.000000 5 C 2.433485 2.820333 2.430085 1.398452 0.000000 6 C 1.391578 2.412279 2.768186 2.393365 1.399356 7 H 2.143773 3.390499 3.853187 3.379692 2.149144 8 C 3.800675 4.324318 3.826236 2.551542 1.506715 9 C 5.012856 5.284681 4.484361 3.119679 2.631875 10 H 5.626471 6.051125 5.372566 4.054799 3.385700 11 H 4.909591 4.941225 3.996801 2.730381 2.678127 12 H 3.990129 4.802030 4.566156 3.421622 2.140142 13 H 3.856433 3.387668 2.136658 1.084243 2.155056 14 H 3.383574 2.149163 1.083991 2.143785 3.405476 15 H 2.152972 1.083386 2.152895 3.397626 3.903700 16 H 1.083961 2.149603 3.384316 3.856435 3.408983 17 H 5.801167 5.967705 5.034073 3.654120 3.368229 18 B 4.868455 5.236779 4.567881 3.280090 2.644437 19 H 5.046376 5.125790 4.273185 3.094601 2.954341 20 H 5.832219 6.337179 5.742576 4.455718 3.689978 6 7 8 9 10 6 C 0.000000 7 H 1.085041 0.000000 8 C 2.510282 2.696076 0.000000 9 C 3.835511 4.105977 1.576803 0.000000 10 H 4.380042 4.434425 2.213779 1.087262 0.000000 11 H 3.940618 4.428604 2.215654 1.087770 1.793463 12 H 2.601654 2.341243 1.087848 2.186389 2.319794 13 H 3.383581 4.286495 2.776097 2.837866 3.860337 14 H 3.852130 4.937150 4.692695 5.129217 6.060516 15 H 3.396490 4.286566 5.407272 6.342723 7.108055 16 H 2.145602 2.460193 4.654263 5.937936 6.457164 17 H 4.650665 4.945193 2.256653 1.112673 1.749728 18 B 3.687441 3.873391 1.548858 2.082759 2.808680 19 H 4.097202 4.523734 2.374557 2.710350 3.638813 20 H 4.571748 4.520888 2.380078 2.679852 3.033798 11 12 13 14 15 11 H 0.000000 12 H 2.942544 0.000000 13 H 2.294969 3.795904 0.000000 14 H 4.498870 5.521199 2.448466 0.000000 15 H 5.939707 5.864598 4.280334 2.481789 0.000000 16 H 5.894692 4.654337 4.940368 4.285113 2.483813 17 H 1.744612 2.946662 3.120298 5.555376 7.011334 18 B 2.875006 2.233609 3.155995 5.273260 6.283288 19 H 3.170346 3.273533 2.749346 4.788842 6.099966 20 H 3.661103 2.626904 4.314961 6.464069 7.386525 16 17 18 19 20 16 H 0.000000 17 H 6.759965 0.000000 18 B 5.733132 1.909863 0.000000 19 H 5.983941 2.290801 1.190936 0.000000 20 H 6.605246 2.308804 1.191221 2.065644 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8117637 1.0821451 0.9493456 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.9249497629 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.06D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000081 -0.000168 0.000004 Rot= 1.000000 -0.000012 0.000003 0.000036 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.398377118 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15026008D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.22D-02 5.55D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.28D-04 4.04D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.28D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.74D-09 6.57D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.89D-12 2.05D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.86D-15 7.59D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 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 0.000559724 -0.000424427 -0.000238032 2 6 0.000379026 -0.000502383 -0.000244122 3 6 0.000252083 -0.000088216 -0.000005467 4 6 0.000338505 0.000557136 0.000182060 5 6 0.000462129 0.000783016 0.000189538 6 6 0.000660214 0.000234824 -0.000044269 7 1 0.000074200 0.000013582 -0.000003963 8 6 0.000771184 0.000647568 0.000541925 9 6 -0.001292940 -0.002954919 0.000617896 10 1 -0.000249610 -0.000277719 -0.000001640 11 1 -0.000363005 -0.000353288 -0.000084780 12 1 0.000029258 0.000058693 0.000045089 13 1 0.000024699 0.000060592 0.000020805 14 1 0.000003564 -0.000024293 -0.000000268 15 1 0.000024115 -0.000082858 -0.000033534 16 1 0.000053056 -0.000076416 -0.000029774 17 1 -0.000008105 -0.000508715 0.000202147 18 5 -0.001509980 0.002497721 -0.000930214 19 1 -0.000116476 0.000277811 -0.000109611 20 1 -0.000091642 0.000162291 -0.000073783 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954919 RMS 0.000648702 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000152( 1) 3 C 2 -0.001389( 2) 1 -0.005239( 20) 4 C 3 -0.001889( 3) 2 -0.008257( 21) 1 -0.013858( 38) 0 5 C 4 -0.000101( 4) 3 -0.006287( 22) 2 -0.007524( 39) 0 6 C 1 0.000504( 5) 2 -0.001263( 23) 3 -0.006033( 40) 0 7 H 6 0.000003( 6) 1 0.000152( 24) 2 0.000025( 41) 0 8 C 5 -0.002481( 7) 6 -0.000839( 25) 1 -0.003561( 42) 0 9 C 8 0.000138( 8) 5 -0.006810( 26) 6 0.009258( 43) 0 10 H 9 -0.000061( 9) 8 -0.000190( 27) 5 -0.000630( 44) 0 11 H 9 0.000004( 10) 8 -0.000499( 28) 5 0.000796( 45) 0 12 H 8 -0.000050( 11) 5 0.000043( 29) 6 0.000109( 46) 0 13 H 4 0.000033( 12) 5 0.000010( 30) 6 0.000106( 47) 0 14 H 3 -0.000000( 13) 4 -0.000007( 31) 5 -0.000043( 48) 0 15 H 2 -0.000038( 14) 1 -0.000034( 32) 6 0.000146( 49) 0 16 H 1 -0.000031( 15) 2 0.000108( 33) 3 -0.000135( 50) 0 17 H 9 -0.000363( 16) 2 0.000443( 34) 3 0.001165( 51) 0 18 B 8 0.000793( 17) 2 -0.005052( 35) 3 -0.009416( 52) 0 19 H 18 0.000121( 18) 1 -0.000004( 36) 2 -0.000334( 53) 0 20 H 18 0.000101( 19) 19 -0.000351( 37) 1 -0.000141( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013858188 RMS 0.003593832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Point Number: 92 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.60151 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332804 -0.080559 -0.260332 2 6 0 -2.340005 -0.074343 1.130112 3 6 0 -1.128138 -0.076259 1.813270 4 6 0 0.074595 -0.068915 1.114922 5 6 0 0.100422 -0.064111 -0.283279 6 6 0 -1.127000 -0.082534 -0.954947 7 1 0 -1.137462 -0.084713 -2.039937 8 6 0 1.377324 0.042744 -1.076052 9 6 0 2.623821 -0.762690 -0.542666 10 1 0 3.028201 -1.412499 -1.314976 11 1 0 2.371918 -1.328645 0.351525 12 1 0 1.197293 -0.233833 -2.112700 13 1 0 1.003712 -0.043548 1.673206 14 1 0 -1.116759 -0.074479 2.897199 15 1 0 -3.276552 -0.071095 1.674718 16 1 0 -3.267639 -0.085027 -0.808996 17 1 0 3.467619 -0.105292 -0.237812 18 5 0 2.300684 1.271833 -0.886974 19 1 0 2.313344 1.842780 0.158134 20 1 0 3.049087 1.594376 -1.755853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390477 0.000000 3 C 2.398137 1.391161 0.000000 4 C 2.772549 2.414654 1.390795 0.000000 5 C 2.433390 2.820189 2.430026 1.398448 0.000000 6 C 1.391566 2.412244 2.768224 2.393402 1.399300 7 H 2.143794 3.390491 3.853227 3.379713 2.149099 8 C 3.800743 4.324281 3.826184 2.551457 1.506780 9 C 5.011301 5.283141 4.483170 3.118889 2.631128 10 H 5.623763 6.048698 5.370904 4.053814 3.384440 11 H 4.905762 4.937782 3.994442 2.728990 2.676139 12 H 3.989529 4.801431 4.565709 3.421285 2.139792 13 H 3.856459 3.387675 2.136696 1.084243 2.155038 14 H 3.383609 2.149169 1.083991 2.143798 3.405449 15 H 2.152944 1.083387 2.152883 3.397582 3.903557 16 H 1.083961 2.149596 3.384350 3.856456 3.408908 17 H 5.800519 5.966630 5.032769 3.652920 3.367756 18 B 4.867325 5.236107 4.567876 3.280345 2.643926 19 H 5.045893 5.125794 4.273872 3.095483 2.954336 20 H 5.831530 6.336855 5.742723 4.455950 3.689672 6 7 8 9 10 6 C 0.000000 7 H 1.085042 0.000000 8 C 2.510378 2.696195 0.000000 9 C 3.834220 4.104719 1.577015 0.000000 10 H 4.377684 4.431854 2.213642 1.087307 0.000000 11 H 3.937269 4.425179 2.215379 1.087814 1.793032 12 H 2.601081 2.340643 1.087909 2.186247 2.319017 13 H 3.383584 4.286461 2.775870 2.837607 3.860287 14 H 3.852168 4.937190 4.692645 5.128181 6.059159 15 H 3.396446 4.286555 5.407241 6.341096 7.105459 16 H 2.145611 2.460258 4.654388 5.936283 6.454131 17 H 4.650303 4.945184 2.256966 1.112252 1.749903 18 B 3.686183 3.871742 1.548871 2.088599 2.813912 19 H 4.096554 4.522699 2.374758 2.715877 3.643887 20 H 4.570906 4.519650 2.380017 2.684852 3.039095 11 12 13 14 15 11 H 0.000000 12 H 2.941218 0.000000 13 H 2.295715 3.795625 0.000000 14 H 4.497139 5.520808 2.448573 0.000000 15 H 5.936118 5.863984 4.280352 2.481769 0.000000 16 H 5.890502 4.653752 4.940394 4.285124 2.483770 17 H 1.744842 2.947220 3.118757 5.553896 7.010191 18 B 2.881222 2.233137 3.157038 5.273655 6.282618 19 H 3.177856 3.273313 2.751148 4.789986 6.099990 20 H 3.666559 2.626562 4.315647 6.464538 7.386225 16 17 18 19 20 16 H 0.000000 17 H 6.759465 0.000000 18 B 5.731786 1.918234 0.000000 19 H 5.983240 2.298718 1.190963 0.000000 20 H 6.604390 2.317000 1.191256 2.065519 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8071588 1.0823958 0.9498309 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.9071337149 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.05D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000083 -0.000166 0.000003 Rot= 1.000000 -0.000012 0.000003 0.000035 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.398443220 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15077099D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.22D-02 5.55D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.28D-04 4.05D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.27D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.75D-09 6.58D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.93D-12 2.05D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.88D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 342 with 63 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 0.000541970 -0.000414768 -0.000231266 2 6 0.000367117 -0.000509765 -0.000237292 3 6 0.000243266 -0.000076275 -0.000004037 4 6 0.000327611 0.000565717 0.000179701 5 6 0.000445278 0.000765778 0.000186331 6 6 0.000638863 0.000244194 -0.000041513 7 1 0.000072057 0.000015302 -0.000003714 8 6 0.000736431 0.000600921 0.000518182 9 6 -0.001263420 -0.002832591 0.000580147 10 1 -0.000234692 -0.000260283 -0.000003757 11 1 -0.000348808 -0.000341157 -0.000084997 12 1 0.000027150 0.000055694 0.000042985 13 1 0.000023901 0.000062203 0.000020394 14 1 0.000003164 -0.000022355 -0.000000159 15 1 0.000023354 -0.000084586 -0.000032610 16 1 0.000051433 -0.000074810 -0.000028941 17 1 -0.000013799 -0.000485028 0.000197824 18 5 -0.001435529 0.002367722 -0.000881024 19 1 -0.000116155 0.000267157 -0.000105871 20 1 -0.000089194 0.000156929 -0.000070380 ------------------------------------------------------------------- Cartesian Forces: Max 0.002832591 RMS 0.000621367 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000134( 1) 3 C 2 -0.001340( 2) 1 -0.005076( 20) 4 C 3 -0.001815( 3) 2 -0.007970( 21) 1 -0.013309( 38) 0 5 C 4 -0.000086( 4) 3 -0.006059( 22) 2 -0.007266( 39) 0 6 C 1 0.000475( 5) 2 -0.001246( 23) 3 -0.005779( 40) 0 7 H 6 0.000003( 6) 1 0.000148( 24) 2 0.000028( 41) 0 8 C 5 -0.002395( 7) 6 -0.000848( 25) 1 -0.003481( 42) 0 9 C 8 0.000103( 8) 5 -0.006517( 26) 6 0.008891( 43) 0 10 H 9 -0.000056( 9) 8 -0.000183( 27) 5 -0.000590( 44) 0 11 H 9 0.000001( 10) 8 -0.000477( 28) 5 0.000769( 45) 0 12 H 8 -0.000047( 11) 5 0.000039( 29) 6 0.000103( 46) 0 13 H 4 0.000032( 12) 5 0.000010( 30) 6 0.000109( 47) 0 14 H 3 -0.000000( 13) 4 -0.000006( 31) 5 -0.000040( 48) 0 15 H 2 -0.000037( 14) 1 -0.000033( 32) 6 0.000149( 49) 0 16 H 1 -0.000030( 15) 2 0.000105( 33) 3 -0.000132( 50) 0 17 H 9 -0.000349( 16) 2 0.000400( 34) 3 0.001119( 51) 0 18 B 8 0.000749( 17) 2 -0.004823( 35) 3 -0.008957( 52) 0 19 H 18 0.000118( 18) 1 -0.000012( 36) 2 -0.000321( 53) 0 20 H 18 0.000097( 19) 19 -0.000340( 37) 1 -0.000137( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013309298 RMS 0.003451971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Point Number: 93 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.64065 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332235 -0.080997 -0.260575 2 6 0 -2.339620 -0.074891 1.129863 3 6 0 -1.127883 -0.076334 1.813266 4 6 0 0.074939 -0.068307 1.115112 5 6 0 0.100889 -0.063303 -0.283082 6 6 0 -1.126329 -0.082269 -0.954990 7 1 0 -1.136560 -0.084508 -2.039983 8 6 0 1.378091 0.043363 -1.075512 9 6 0 2.622489 -0.765648 -0.542069 10 1 0 3.025311 -1.415709 -1.315043 11 1 0 2.367563 -1.332933 0.350475 12 1 0 1.197624 -0.233144 -2.112166 13 1 0 1.004010 -0.042748 1.673463 14 1 0 -1.116721 -0.074751 2.897198 15 1 0 -3.276261 -0.072180 1.674310 16 1 0 -3.266997 -0.085968 -0.809359 17 1 0 3.467430 -0.111299 -0.235317 18 5 0 2.299054 1.274515 -0.887972 19 1 0 2.311877 1.846102 0.156815 20 1 0 3.047976 1.596328 -1.756724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390471 0.000000 3 C 2.398187 1.391168 0.000000 4 C 2.772573 2.414613 1.390779 0.000000 5 C 2.433292 2.820040 2.429964 1.398444 0.000000 6 C 1.391553 2.412206 2.768263 2.393441 1.399244 7 H 2.143815 3.390481 3.853267 3.379736 2.149053 8 C 3.800803 4.324238 3.826130 2.551374 1.506841 9 C 5.009718 5.281574 4.481969 3.118099 2.630367 10 H 5.621090 6.046308 5.369289 4.052880 3.383222 11 H 4.901920 4.934337 3.992110 2.727649 2.674167 12 H 3.988915 4.800821 4.565259 3.420952 2.139444 13 H 3.856488 3.387683 2.136737 1.084243 2.155022 14 H 3.383644 2.149176 1.083991 2.143811 3.405420 15 H 2.152915 1.083387 2.152871 3.397537 3.903409 16 H 1.083960 2.149589 3.384385 3.856480 3.408832 17 H 5.799798 5.965472 5.031383 3.651643 3.367222 18 B 4.866198 5.235442 4.567864 3.280580 2.643403 19 H 5.045364 5.125764 4.274522 3.096318 2.954286 20 H 5.830827 6.336524 5.742859 4.456164 3.689352 6 7 8 9 10 6 C 0.000000 7 H 1.085043 0.000000 8 C 2.510464 2.696298 0.000000 9 C 3.832903 4.103431 1.577208 0.000000 10 H 4.375365 4.429312 2.213504 1.087352 0.000000 11 H 3.933914 4.421733 2.215103 1.087858 1.792605 12 H 2.600496 2.340025 1.087969 2.186094 2.318255 13 H 3.383589 4.286428 2.775647 2.837365 3.860291 14 H 3.852207 4.937230 4.692597 5.127142 6.057852 15 H 3.396399 4.286542 5.407205 6.339439 7.102895 16 H 2.145619 2.460325 4.654504 5.934598 6.451130 17 H 4.649881 4.945124 2.257251 1.111843 1.750075 18 B 3.684916 3.870080 1.548896 2.094404 2.819068 19 H 4.095850 4.521603 2.374964 2.721426 3.648940 20 H 4.570043 4.518383 2.379972 2.689862 3.044333 11 12 13 14 15 11 H 0.000000 12 H 2.939880 0.000000 13 H 2.296552 3.795356 0.000000 14 H 4.495448 5.520417 2.448684 0.000000 15 H 5.932519 5.863357 4.280373 2.481748 0.000000 16 H 5.886289 4.653150 4.940423 4.285135 2.483725 17 H 1.745065 2.947783 3.117142 5.552335 7.008963 18 B 2.887427 2.232674 3.158049 5.274046 6.281960 19 H 3.185415 3.273087 2.752906 4.791102 6.099990 20 H 3.672033 2.626235 4.316312 6.464998 7.385925 16 17 18 19 20 16 H 0.000000 17 H 6.758896 0.000000 18 B 5.730447 1.926536 0.000000 19 H 5.982493 2.306618 1.190990 0.000000 20 H 6.603522 2.325212 1.191292 2.065396 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8025764 1.0826519 0.9503204 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.8901993954 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.05D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000084 -0.000164 0.000003 Rot= 1.000000 -0.000012 0.000003 0.000034 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.398506528 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15127957D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.22D-02 5.55D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.28D-04 4.06D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.27D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.77D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.96D-12 2.06D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.91D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 342 with 63 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 0.000523686 -0.000405265 -0.000224029 2 6 0.000354835 -0.000515717 -0.000229974 3 6 0.000234357 -0.000064823 -0.000002753 4 6 0.000316375 0.000573028 0.000176672 5 6 0.000428413 0.000748458 0.000182515 6 6 0.000616938 0.000252107 -0.000038831 7 1 0.000069798 0.000016825 -0.000003471 8 6 0.000703111 0.000557342 0.000495051 9 6 -0.001231451 -0.002713888 0.000544052 10 1 -0.000220175 -0.000243460 -0.000005873 11 1 -0.000335035 -0.000329586 -0.000085331 12 1 0.000025220 0.000052800 0.000040953 13 1 0.000023080 0.000063639 0.000019917 14 1 0.000002812 -0.000020482 -0.000000062 15 1 0.000022580 -0.000086037 -0.000031622 16 1 0.000049757 -0.000073210 -0.000028055 17 1 -0.000018954 -0.000462290 0.000193746 18 5 -0.001363374 0.002242461 -0.000833753 19 1 -0.000115442 0.000256628 -0.000102145 20 1 -0.000086532 0.000151470 -0.000067005 ------------------------------------------------------------------- Cartesian Forces: Max 0.002713888 RMS 0.000594847 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000118( 1) 3 C 2 -0.001291( 2) 1 -0.004908( 20) 4 C 3 -0.001742( 3) 2 -0.007679( 21) 1 -0.012775( 38) 0 5 C 4 -0.000072( 4) 3 -0.005828( 22) 2 -0.007013( 39) 0 6 C 1 0.000447( 5) 2 -0.001224( 23) 3 -0.005533( 40) 0 7 H 6 0.000003( 6) 1 0.000143( 24) 2 0.000031( 41) 0 8 C 5 -0.002308( 7) 6 -0.000852( 25) 1 -0.003398( 42) 0 9 C 8 0.000072( 8) 5 -0.006231( 26) 6 0.008534( 43) 0 10 H 9 -0.000051( 9) 8 -0.000175( 27) 5 -0.000552( 44) 0 11 H 9 -0.000002( 10) 8 -0.000456( 28) 5 0.000744( 45) 0 12 H 8 -0.000045( 11) 5 0.000036( 29) 6 0.000098( 46) 0 13 H 4 0.000032( 12) 5 0.000010( 30) 6 0.000111( 47) 0 14 H 3 -0.000000( 13) 4 -0.000006( 31) 5 -0.000036( 48) 0 15 H 2 -0.000036( 14) 1 -0.000032( 32) 6 0.000152( 49) 0 16 H 1 -0.000029( 15) 2 0.000101( 33) 3 -0.000129( 50) 0 17 H 9 -0.000335( 16) 2 0.000359( 34) 3 0.001075( 51) 0 18 B 8 0.000707( 17) 2 -0.004599( 35) 3 -0.008511( 52) 0 19 H 18 0.000114( 18) 1 -0.000020( 36) 2 -0.000309( 53) 0 20 H 18 0.000092( 19) 19 -0.000329( 37) 1 -0.000132( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012774869 RMS 0.003312793 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Point Number: 94 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.67980 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331661 -0.081444 -0.260821 2 6 0 -2.339231 -0.075469 1.129610 3 6 0 -1.127627 -0.076400 1.813264 4 6 0 0.075286 -0.067665 1.115307 5 6 0 0.101357 -0.062478 -0.282881 6 6 0 -1.125654 -0.081984 -0.955032 7 1 0 -1.135648 -0.084276 -2.040027 8 6 0 1.378856 0.043962 -1.074973 9 6 0 2.621134 -0.768609 -0.541484 10 1 0 3.022483 -1.418842 -1.315140 11 1 0 2.363192 -1.337263 0.349374 12 1 0 1.197945 -0.232462 -2.111635 13 1 0 1.004311 -0.041894 1.673725 14 1 0 -1.116686 -0.075011 2.897198 15 1 0 -3.275967 -0.073331 1.673898 16 1 0 -3.266348 -0.086929 -0.809726 17 1 0 3.467167 -0.117277 -0.232762 18 5 0 2.297439 1.277168 -0.888958 19 1 0 2.310356 1.849434 0.155487 20 1 0 3.046851 1.598295 -1.757589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390464 0.000000 3 C 2.398239 1.391175 0.000000 4 C 2.772600 2.414571 1.390762 0.000000 5 C 2.433192 2.819888 2.429901 1.398441 0.000000 6 C 1.391540 2.412166 2.768302 2.393483 1.399186 7 H 2.143835 3.390471 3.853308 3.379759 2.149004 8 C 3.800856 4.324190 3.826076 2.551290 1.506899 9 C 5.008108 5.279983 4.480759 3.117310 2.629596 10 H 5.618459 6.043958 5.367725 4.052002 3.382049 11 H 4.898068 4.930890 3.989808 2.726362 2.672213 12 H 3.988287 4.800201 4.564808 3.420625 2.139098 13 H 3.856519 3.387693 2.136779 1.084243 2.155007 14 H 3.383680 2.149182 1.083991 2.143825 3.405391 15 H 2.152885 1.083388 2.152858 3.397492 3.903258 16 H 1.083959 2.149582 3.384422 3.856506 3.408754 17 H 5.799007 5.964232 5.029913 3.650289 3.366630 18 B 4.865074 5.234782 4.567847 3.280795 2.642869 19 H 5.044792 5.125703 4.275136 3.097106 2.954192 20 H 5.830114 6.336189 5.742984 4.456361 3.689020 6 7 8 9 10 6 C 0.000000 7 H 1.085044 0.000000 8 C 2.510541 2.696388 0.000000 9 C 3.831566 4.102117 1.577383 0.000000 10 H 4.373088 4.426803 2.213365 1.087395 0.000000 11 H 3.930553 4.418269 2.214828 1.087901 1.792184 12 H 2.599901 2.339390 1.088029 2.185931 2.317507 13 H 3.383595 4.286394 2.775427 2.837143 3.860351 14 H 3.852247 4.937271 4.692550 5.126101 6.056599 15 H 3.396350 4.286528 5.407165 6.337755 7.100367 16 H 2.145626 2.460393 4.654612 5.932883 6.448165 17 H 4.649400 4.945019 2.257512 1.111446 1.750245 18 B 3.683642 3.868407 1.548932 2.100171 2.824144 19 H 4.095093 4.520449 2.375174 2.726994 3.653970 20 H 4.569161 4.517092 2.379942 2.694880 3.049504 11 12 13 14 15 11 H 0.000000 12 H 2.938529 0.000000 13 H 2.297486 3.795096 0.000000 14 H 4.493800 5.520028 2.448798 0.000000 15 H 5.928913 5.862719 4.280394 2.481726 0.000000 16 H 5.882055 4.652533 4.940454 4.285146 2.483679 17 H 1.745282 2.948356 3.115451 5.550689 7.007649 18 B 2.893621 2.232220 3.159026 5.274430 6.281316 19 H 3.193027 3.272857 2.754618 4.792190 6.099968 20 H 3.677524 2.625924 4.316955 6.465450 7.385626 16 17 18 19 20 16 H 0.000000 17 H 6.758258 0.000000 18 B 5.729116 1.934771 0.000000 19 H 5.981703 2.314498 1.191017 0.000000 20 H 6.602645 2.333442 1.191328 2.065274 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7980178 1.0829126 0.9508135 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.8740781236 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.05D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000086 -0.000163 0.000002 Rot= 1.000000 -0.000013 0.000004 0.000033 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.398567132 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15178590D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.22D-02 5.55D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.28D-04 4.07D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.78D-09 6.60D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.00D-12 2.06D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.96D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 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 0.000504971 -0.000395935 -0.000216377 2 6 0.000342254 -0.000520217 -0.000222225 3 6 0.000225394 -0.000053865 -0.000001605 4 6 0.000304858 0.000579038 0.000173032 5 6 0.000411572 0.000731055 0.000178147 6 6 0.000594543 0.000258566 -0.000036227 7 1 0.000067440 0.000018150 -0.000003237 8 6 0.000671164 0.000516680 0.000472551 9 6 -0.001197448 -0.002598706 0.000509549 10 1 -0.000206049 -0.000227219 -0.000007977 11 1 -0.000321682 -0.000318547 -0.000085779 12 1 0.000023453 0.000050019 0.000038990 13 1 0.000022239 0.000064896 0.000019382 14 1 0.000002506 -0.000018678 0.000000023 15 1 0.000021795 -0.000087209 -0.000030576 16 1 0.000048036 -0.000071621 -0.000027123 17 1 -0.000023623 -0.000440463 0.000189908 18 5 -0.001293387 0.002121877 -0.000788341 19 1 -0.000114362 0.000246248 -0.000098447 20 1 -0.000083674 0.000145929 -0.000063667 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598706 RMS 0.000569122 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000104( 1) 3 C 2 -0.001241( 2) 1 -0.004736( 20) 4 C 3 -0.001668( 3) 2 -0.007386( 21) 1 -0.012254( 38) 0 5 C 4 -0.000059( 4) 3 -0.005596( 22) 2 -0.006766( 39) 0 6 C 1 0.000420( 5) 2 -0.001198( 23) 3 -0.005296( 40) 0 7 H 6 0.000003( 6) 1 0.000138( 24) 2 0.000033( 41) 0 8 C 5 -0.002219( 7) 6 -0.000851( 25) 1 -0.003313( 42) 0 9 C 8 0.000045( 8) 5 -0.005950( 26) 6 0.008187( 43) 0 10 H 9 -0.000047( 9) 8 -0.000168( 27) 5 -0.000516( 44) 0 11 H 9 -0.000005( 10) 8 -0.000435( 28) 5 0.000720( 45) 0 12 H 8 -0.000043( 11) 5 0.000033( 29) 6 0.000093( 46) 0 13 H 4 0.000031( 12) 5 0.000010( 30) 6 0.000114( 47) 0 14 H 3 -0.000000( 13) 4 -0.000005( 31) 5 -0.000033( 48) 0 15 H 2 -0.000035( 14) 1 -0.000031( 32) 6 0.000154( 49) 0 16 H 1 -0.000028( 15) 2 0.000098( 33) 3 -0.000126( 50) 0 17 H 9 -0.000321( 16) 2 0.000320( 34) 3 0.001034( 51) 0 18 B 8 0.000666( 17) 2 -0.004380( 35) 3 -0.008079( 52) 0 19 H 18 0.000111( 18) 1 -0.000026( 36) 2 -0.000297( 53) 0 20 H 18 0.000088( 19) 19 -0.000318( 37) 1 -0.000127( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012254482 RMS 0.003176333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Point Number: 95 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.71895 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331083 -0.081900 -0.261068 2 6 0 -2.338839 -0.076077 1.129356 3 6 0 -1.127370 -0.076457 1.813263 4 6 0 0.075634 -0.066987 1.115506 5 6 0 0.101827 -0.061636 -0.282676 6 6 0 -1.124974 -0.081679 -0.955072 7 1 0 -1.134729 -0.084016 -2.040071 8 6 0 1.379619 0.044543 -1.074436 9 6 0 2.619760 -0.771570 -0.540912 10 1 0 3.019719 -1.421895 -1.315270 11 1 0 2.358807 -1.341639 0.348217 12 1 0 1.198257 -0.231787 -2.111107 13 1 0 1.004614 -0.040985 1.673990 14 1 0 -1.116653 -0.075258 2.897199 15 1 0 -3.275671 -0.074548 1.673481 16 1 0 -3.265695 -0.087912 -0.810096 17 1 0 3.466832 -0.123229 -0.230143 18 5 0 2.295837 1.279790 -0.889932 19 1 0 2.308784 1.852774 0.154149 20 1 0 3.045717 1.600273 -1.758447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390458 0.000000 3 C 2.398292 1.391182 0.000000 4 C 2.772629 2.414530 1.390745 0.000000 5 C 2.433091 2.819733 2.429836 1.398438 0.000000 6 C 1.391525 2.412124 2.768341 2.393527 1.399128 7 H 2.143856 3.390459 3.853348 3.379783 2.148955 8 C 3.800904 4.324139 3.826021 2.551208 1.506954 9 C 5.006476 5.278372 4.479542 3.116526 2.628817 10 H 5.615872 6.041653 5.366215 4.051183 3.380925 11 H 4.894205 4.927444 3.987540 2.725133 2.670280 12 H 3.987650 4.799572 4.564355 3.420303 2.138754 13 H 3.856553 3.387704 2.136823 1.084244 2.154993 14 H 3.383717 2.149188 1.083991 2.143840 3.405362 15 H 2.152855 1.083388 2.152845 3.397447 3.903103 16 H 1.083959 2.149576 3.384461 3.856535 3.408675 17 H 5.798146 5.962909 5.028358 3.648857 3.365979 18 B 4.863956 5.234131 4.567824 3.280990 2.642322 19 H 5.044179 5.125612 4.275715 3.097845 2.954055 20 H 5.829394 6.335850 5.743099 4.456541 3.688676 6 7 8 9 10 6 C 0.000000 7 H 1.085045 0.000000 8 C 2.510611 2.696466 0.000000 9 C 3.830210 4.100780 1.577541 0.000000 10 H 4.370858 4.424330 2.213226 1.087438 0.000000 11 H 3.927186 4.414785 2.214554 1.087945 1.791769 12 H 2.599298 2.338740 1.088088 2.185760 2.316773 13 H 3.383603 4.286361 2.775210 2.836942 3.860471 14 H 3.852286 4.937311 4.692506 5.125060 6.055403 15 H 3.396299 4.286513 5.407122 6.336047 7.097882 16 H 2.145634 2.460461 4.654714 5.931140 6.445242 17 H 4.648864 4.944871 2.257750 1.111061 1.750413 18 B 3.682362 3.866726 1.548978 2.105902 2.829138 19 H 4.094286 4.519241 2.375388 2.732581 3.658972 20 H 4.568264 4.515780 2.379927 2.699903 3.054600 11 12 13 14 15 11 H 0.000000 12 H 2.937162 0.000000 13 H 2.298524 3.794846 0.000000 14 H 4.492199 5.519641 2.448916 0.000000 15 H 5.925301 5.862070 4.280417 2.481703 0.000000 16 H 5.877801 4.651902 4.940489 4.285158 2.483633 17 H 1.745493 2.948939 3.113680 5.548956 7.006248 18 B 2.899806 2.231774 3.159969 5.274809 6.280687 19 H 3.200694 3.272621 2.756283 4.793250 6.099925 20 H 3.683033 2.625628 4.317575 6.465893 7.385331 16 17 18 19 20 16 H 0.000000 17 H 6.757553 0.000000 18 B 5.727794 1.942940 0.000000 19 H 5.980873 2.322357 1.191043 0.000000 20 H 6.601762 2.341690 1.191363 2.065152 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7934843 1.0831771 0.9513096 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.8587017489 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.04D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000087 -0.000161 0.000001 Rot= 1.000000 -0.000013 0.000004 0.000033 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.398625118 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15229003D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.22D-02 5.55D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.28D-04 4.07D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.79D-09 6.62D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.04D-12 2.07D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.99D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 341 with 63 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 0.000485920 -0.000386793 -0.000208369 2 6 0.000329448 -0.000523253 -0.000214104 3 6 0.000216417 -0.000043401 -0.000000583 4 6 0.000293121 0.000583721 0.000168841 5 6 0.000394793 0.000713568 0.000173285 6 6 0.000571783 0.000263580 -0.000033706 7 1 0.000064998 0.000019276 -0.000003010 8 6 0.000640522 0.000478801 0.000450688 9 6 -0.001161801 -0.002486940 0.000476581 10 1 -0.000192306 -0.000211529 -0.000010062 11 1 -0.000308749 -0.000308015 -0.000086337 12 1 0.000021839 0.000047355 0.000037094 13 1 0.000021383 0.000065968 0.000018795 14 1 0.000002242 -0.000016940 0.000000099 15 1 0.000021005 -0.000088100 -0.000029481 16 1 0.000046281 -0.000070044 -0.000026150 17 1 -0.000027857 -0.000419509 0.000186309 18 5 -0.001225460 0.002005896 -0.000744731 19 1 -0.000112943 0.000236038 -0.000094786 20 1 -0.000080637 0.000140323 -0.000060372 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486940 RMS 0.000544173 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000091( 1) 3 C 2 -0.001190( 2) 1 -0.004561( 20) 4 C 3 -0.001596( 3) 2 -0.007091( 21) 1 -0.011748( 38) 0 5 C 4 -0.000048( 4) 3 -0.005364( 22) 2 -0.006523( 39) 0 6 C 1 0.000395( 5) 2 -0.001169( 23) 3 -0.005067( 40) 0 7 H 6 0.000002( 6) 1 0.000133( 24) 2 0.000035( 41) 0 8 C 5 -0.002130( 7) 6 -0.000845( 25) 1 -0.003225( 42) 0 9 C 8 0.000023( 8) 5 -0.005676( 26) 6 0.007850( 43) 0 10 H 9 -0.000042( 9) 8 -0.000161( 27) 5 -0.000480( 44) 0 11 H 9 -0.000007( 10) 8 -0.000415( 28) 5 0.000696( 45) 0 12 H 8 -0.000041( 11) 5 0.000031( 29) 6 0.000088( 46) 0 13 H 4 0.000030( 12) 5 0.000010( 30) 6 0.000116( 47) 0 14 H 3 -0.000000( 13) 4 -0.000004( 31) 5 -0.000030( 48) 0 15 H 2 -0.000033( 14) 1 -0.000030( 32) 6 0.000155( 49) 0 16 H 1 -0.000027( 15) 2 0.000094( 33) 3 -0.000124( 50) 0 17 H 9 -0.000308( 16) 2 0.000283( 34) 3 0.000995( 51) 0 18 B 8 0.000628( 17) 2 -0.004166( 35) 3 -0.007662( 52) 0 19 H 18 0.000107( 18) 1 -0.000032( 36) 2 -0.000286( 53) 0 20 H 18 0.000084( 19) 19 -0.000306( 37) 1 -0.000122( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011747728 RMS 0.003042632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Point Number: 96 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.75810 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330503 -0.082366 -0.261317 2 6 0 -2.338445 -0.076716 1.129100 3 6 0 -1.127111 -0.076504 1.813263 4 6 0 0.075985 -0.066273 1.115709 5 6 0 0.102298 -0.060777 -0.282468 6 6 0 -1.124291 -0.081356 -0.955112 7 1 0 -1.133804 -0.083729 -2.040113 8 6 0 1.380381 0.045105 -1.073900 9 6 0 2.618366 -0.774533 -0.540354 10 1 0 3.017026 -1.424863 -1.315436 11 1 0 2.354405 -1.346067 0.346999 12 1 0 1.198561 -0.231119 -2.110581 13 1 0 1.004919 -0.040021 1.674259 14 1 0 -1.116622 -0.075492 2.897202 15 1 0 -3.275374 -0.075832 1.673062 16 1 0 -3.265037 -0.088918 -0.810469 17 1 0 3.466424 -0.129153 -0.227454 18 5 0 2.294252 1.282382 -0.890894 19 1 0 2.307163 1.856120 0.152804 20 1 0 3.044576 1.602260 -1.759297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390451 0.000000 3 C 2.398347 1.391190 0.000000 4 C 2.772660 2.414490 1.390728 0.000000 5 C 2.432989 2.819576 2.429770 1.398436 0.000000 6 C 1.391510 2.412080 2.768380 2.393572 1.399069 7 H 2.143876 3.390446 3.853388 3.379809 2.148904 8 C 3.800947 4.324086 3.825966 2.551126 1.507007 9 C 5.004824 5.276742 4.478321 3.115747 2.628032 10 H 5.613335 6.039398 5.364765 4.050427 3.379851 11 H 4.890333 4.924001 3.985308 2.723966 2.668368 12 H 3.987003 4.798936 4.563902 3.419985 2.138412 13 H 3.856590 3.387717 2.136868 1.084244 2.154979 14 H 3.383755 2.149195 1.083990 2.143854 3.405332 15 H 2.152823 1.083389 2.152833 3.397401 3.902947 16 H 1.083958 2.149569 3.384501 3.856566 3.408595 17 H 5.797215 5.961502 5.026715 3.647345 3.365271 18 B 4.862845 5.233489 4.567796 3.281164 2.641764 19 H 5.043527 5.125494 4.276259 3.098538 2.953876 20 H 5.828669 6.335512 5.743205 4.456702 3.688321 6 7 8 9 10 6 C 0.000000 7 H 1.085046 0.000000 8 C 2.510674 2.696533 0.000000 9 C 3.828838 4.099423 1.577684 0.000000 10 H 4.368678 4.421898 2.213087 1.087480 0.000000 11 H 3.923814 4.411282 2.214281 1.087989 1.791359 12 H 2.598688 2.338079 1.088148 2.185580 2.316052 13 H 3.383612 4.286327 2.774995 2.836764 3.860653 14 H 3.852326 4.937352 4.692464 5.124020 6.054268 15 H 3.396246 4.286497 5.407077 6.334316 7.095442 16 H 2.145641 2.460530 4.654811 5.929373 6.442364 17 H 4.648272 4.944684 2.257967 1.110686 1.750579 18 B 3.681078 3.865039 1.549034 2.111593 2.834045 19 H 4.093429 4.517981 2.375606 2.738183 3.663944 20 H 4.567354 4.514451 2.379926 2.704926 3.059616 11 12 13 14 15 11 H 0.000000 12 H 2.935777 0.000000 13 H 2.299671 3.794605 0.000000 14 H 4.490649 5.519255 2.449037 0.000000 15 H 5.921685 5.861413 4.280442 2.481678 0.000000 16 H 5.873525 4.651260 4.940525 4.285171 2.483587 17 H 1.745698 2.949537 3.111827 5.547132 7.004759 18 B 2.905983 2.231336 3.160876 5.275183 6.280075 19 H 3.208417 3.272381 2.757900 4.794283 6.099864 20 H 3.688557 2.625348 4.318170 6.466328 7.385042 16 17 18 19 20 16 H 0.000000 17 H 6.756782 0.000000 18 B 5.726485 1.951044 0.000000 19 H 5.980007 2.330191 1.191070 0.000000 20 H 6.600877 2.349956 1.191399 2.065031 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7889773 1.0834447 0.9518079 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.8440033828 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.04D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000089 -0.000160 0.000001 Rot= 1.000000 -0.000013 0.000004 0.000032 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.398680570 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15279214D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.22D-02 5.55D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.29D-04 4.08D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.25D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.81D-09 6.63D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.07D-12 2.10D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.02D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 341 with 63 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 0.000466631 -0.000377852 -0.000200062 2 6 0.000316489 -0.000524819 -0.000205672 3 6 0.000207463 -0.000033432 0.000000325 4 6 0.000281229 0.000587054 0.000164158 5 6 0.000378113 0.000695996 0.000167988 6 6 0.000548762 0.000267162 -0.000031270 7 1 0.000062488 0.000020205 -0.000002790 8 6 0.000611113 0.000443577 0.000429463 9 6 -0.001124872 -0.002378487 0.000445096 10 1 -0.000178938 -0.000196363 -0.000012117 11 1 -0.000296236 -0.000297966 -0.000087002 12 1 0.000020364 0.000044812 0.000035264 13 1 0.000020516 0.000066851 0.000018162 14 1 0.000002019 -0.000015271 0.000000166 15 1 0.000020213 -0.000088709 -0.000028345 16 1 0.000044498 -0.000068484 -0.000025143 17 1 -0.000031703 -0.000399391 0.000182947 18 5 -0.001159501 0.001894435 -0.000702868 19 1 -0.000111211 0.000226017 -0.000091170 20 1 -0.000077438 0.000134663 -0.000057128 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378487 RMS 0.000519981 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000079( 1) 3 C 2 -0.001140( 2) 1 -0.004384( 20) 4 C 3 -0.001524( 3) 2 -0.006795( 21) 1 -0.011254( 38) 0 5 C 4 -0.000038( 4) 3 -0.005133( 22) 2 -0.006286( 39) 0 6 C 1 0.000371( 5) 2 -0.001137( 23) 3 -0.004846( 40) 0 7 H 6 0.000002( 6) 1 0.000128( 24) 2 0.000036( 41) 0 8 C 5 -0.002040( 7) 6 -0.000834( 25) 1 -0.003135( 42) 0 9 C 8 0.000003( 8) 5 -0.005408( 26) 6 0.007522( 43) 0 10 H 9 -0.000037( 9) 8 -0.000155( 27) 5 -0.000445( 44) 0 11 H 9 -0.000010( 10) 8 -0.000396( 28) 5 0.000674( 45) 0 12 H 8 -0.000038( 11) 5 0.000028( 29) 6 0.000083( 46) 0 13 H 4 0.000029( 12) 5 0.000010( 30) 6 0.000117( 47) 0 14 H 3 0.000000( 13) 4 -0.000004( 31) 5 -0.000027( 48) 0 15 H 2 -0.000032( 14) 1 -0.000029( 32) 6 0.000156( 49) 0 16 H 1 -0.000026( 15) 2 0.000091( 33) 3 -0.000121( 50) 0 17 H 9 -0.000295( 16) 2 0.000248( 34) 3 0.000958( 51) 0 18 B 8 0.000592( 17) 2 -0.003958( 35) 3 -0.007257( 52) 0 19 H 18 0.000104( 18) 1 -0.000038( 36) 2 -0.000275( 53) 0 20 H 18 0.000080( 19) 19 -0.000294( 37) 1 -0.000117( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011254215 RMS 0.002911735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Point Number: 97 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.79725 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329920 -0.082842 -0.261567 2 6 0 -2.338050 -0.077386 1.128843 3 6 0 -1.126852 -0.076540 1.813264 4 6 0 0.076336 -0.065523 1.115915 5 6 0 0.102770 -0.059900 -0.282258 6 6 0 -1.123606 -0.081013 -0.955150 7 1 0 -1.132874 -0.083416 -2.040154 8 6 0 1.381141 0.045650 -1.073367 9 6 0 2.616956 -0.777497 -0.539809 10 1 0 3.014408 -1.427742 -1.315641 11 1 0 2.349987 -1.350551 0.345716 12 1 0 1.198857 -0.230458 -2.110059 13 1 0 1.005224 -0.039000 1.674530 14 1 0 -1.116593 -0.075712 2.897205 15 1 0 -3.275074 -0.077182 1.672642 16 1 0 -3.264376 -0.089946 -0.810843 17 1 0 3.465943 -0.135052 -0.224690 18 5 0 2.292684 1.284941 -0.891844 19 1 0 2.305495 1.859470 0.151451 20 1 0 3.043432 1.604253 -1.760137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390445 0.000000 3 C 2.398402 1.391198 0.000000 4 C 2.772692 2.414449 1.390711 0.000000 5 C 2.432886 2.819417 2.429703 1.398434 0.000000 6 C 1.391494 2.412036 2.768419 2.393619 1.399009 7 H 2.143896 3.390432 3.853429 3.379835 2.148853 8 C 3.800987 4.324031 3.825911 2.551045 1.507059 9 C 5.003154 5.275096 4.477096 3.114977 2.627244 10 H 5.610852 6.037198 5.363378 4.049737 3.378832 11 H 4.886451 4.920562 3.983116 2.722865 2.666480 12 H 3.986349 4.798294 4.563450 3.419673 2.138073 13 H 3.856628 3.387732 2.136915 1.084245 2.154966 14 H 3.383793 2.149201 1.083990 2.143870 3.405302 15 H 2.152792 1.083389 2.152820 3.397356 3.902789 16 H 1.083957 2.149563 3.384542 3.856598 3.408515 17 H 5.796215 5.960009 5.024982 3.645750 3.364505 18 B 4.861743 5.232858 4.567763 3.281317 2.641196 19 H 5.042840 5.125350 4.276771 3.099184 2.953656 20 H 5.827942 6.335176 5.743303 4.456847 3.687957 6 7 8 9 10 6 C 0.000000 7 H 1.085046 0.000000 8 C 2.510732 2.696592 0.000000 9 C 3.827453 4.098050 1.577813 0.000000 10 H 4.366553 4.419511 2.212948 1.087521 0.000000 11 H 3.920437 4.407758 2.214009 1.088034 1.790955 12 H 2.598073 2.337409 1.088206 2.185393 2.315343 13 H 3.383622 4.286294 2.774782 2.836609 3.860899 14 H 3.852365 4.937392 4.692424 5.122983 6.053199 15 H 3.396192 4.286480 5.407032 6.332567 7.093055 16 H 2.145647 2.460599 4.654904 5.927584 6.439537 17 H 4.647628 4.944461 2.258164 1.110322 1.750744 18 B 3.679792 3.863349 1.549097 2.117246 2.838861 19 H 4.092527 4.516672 2.375827 2.743800 3.668879 20 H 4.566435 4.513110 2.379938 2.709947 3.064541 11 12 13 14 15 11 H 0.000000 12 H 2.934372 0.000000 13 H 2.300935 3.794373 0.000000 14 H 4.489152 5.518872 2.449161 0.000000 15 H 5.918067 5.860749 4.280469 2.481653 0.000000 16 H 5.869227 4.650608 4.940563 4.285183 2.483540 17 H 1.745898 2.950152 3.109887 5.545213 7.003180 18 B 2.912156 2.230905 3.161747 5.275550 6.279482 19 H 3.216201 3.272136 2.759468 4.795287 6.099787 20 H 3.694097 2.625083 4.318739 6.466755 7.384762 16 17 18 19 20 16 H 0.000000 17 H 6.755946 0.000000 18 B 5.725189 1.959084 0.000000 19 H 5.979105 2.337998 1.191097 0.000000 20 H 6.599993 2.358240 1.191435 2.064910 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7844983 1.0837144 0.9523080 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.8299181386 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.03D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000090 -0.000158 0.000000 Rot= 1.000000 -0.000013 0.000004 0.000031 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.398733572 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15329225D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.22D-02 5.55D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.29D-04 4.09D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.25D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.82D-09 6.64D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.11D-12 2.12D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.05D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 341 with 63 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 0.000447198 -0.000369119 -0.000191515 2 6 0.000303451 -0.000524916 -0.000196990 3 6 0.000198570 -0.000023954 0.000001129 4 6 0.000269244 0.000589022 0.000159045 5 6 0.000361570 0.000678342 0.000162315 6 6 0.000525584 0.000269333 -0.000028921 7 1 0.000059925 0.000020939 -0.000002579 8 6 0.000582860 0.000410890 0.000408871 9 6 -0.001087003 -0.002273248 0.000415049 10 1 -0.000165940 -0.000181694 -0.000014136 11 1 -0.000284144 -0.000288377 -0.000087772 12 1 0.000019015 0.000042393 0.000033497 13 1 0.000019644 0.000067542 0.000017490 14 1 0.000001834 -0.000013668 0.000000225 15 1 0.000019423 -0.000089036 -0.000027176 16 1 0.000042698 -0.000066943 -0.000024107 17 1 -0.000035207 -0.000380076 0.000179821 18 5 -0.001095438 0.001787407 -0.000662701 19 1 -0.000109193 0.000216201 -0.000087608 20 1 -0.000074092 0.000128963 -0.000053938 ------------------------------------------------------------------- Cartesian Forces: Max 0.002273248 RMS 0.000496531 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000068( 1) 3 C 2 -0.001090( 2) 1 -0.004205( 20) 4 C 3 -0.001452( 3) 2 -0.006501( 21) 1 -0.010774( 38) 0 5 C 4 -0.000029( 4) 3 -0.004903( 22) 2 -0.006052( 39) 0 6 C 1 0.000348( 5) 2 -0.001102( 23) 3 -0.004634( 40) 0 7 H 6 0.000002( 6) 1 0.000123( 24) 2 0.000038( 41) 0 8 C 5 -0.001950( 7) 6 -0.000820( 25) 1 -0.003041( 42) 0 9 C 8 -0.000014( 8) 5 -0.005147( 26) 6 0.007203( 43) 0 10 H 9 -0.000033( 9) 8 -0.000148( 27) 5 -0.000412( 44) 0 11 H 9 -0.000013( 10) 8 -0.000377( 28) 5 0.000653( 45) 0 12 H 8 -0.000037( 11) 5 0.000026( 29) 6 0.000079( 46) 0 13 H 4 0.000027( 12) 5 0.000009( 30) 6 0.000119( 47) 0 14 H 3 0.000000( 13) 4 -0.000004( 31) 5 -0.000024( 48) 0 15 H 2 -0.000031( 14) 1 -0.000027( 32) 6 0.000157( 49) 0 16 H 1 -0.000025( 15) 2 0.000087( 33) 3 -0.000118( 50) 0 17 H 9 -0.000283( 16) 2 0.000215( 34) 3 0.000922( 51) 0 18 B 8 0.000558( 17) 2 -0.003754( 35) 3 -0.006866( 52) 0 19 H 18 0.000100( 18) 1 -0.000042( 36) 2 -0.000264( 53) 0 20 H 18 0.000076( 19) 19 -0.000282( 37) 1 -0.000111( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010773576 RMS 0.002783696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Point Number: 98 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.83639 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329336 -0.083329 -0.261817 2 6 0 -2.337653 -0.078086 1.128586 3 6 0 -1.126593 -0.076566 1.813266 4 6 0 0.076687 -0.064736 1.116124 5 6 0 0.103242 -0.059007 -0.282045 6 6 0 -1.122919 -0.080653 -0.955187 7 1 0 -1.131942 -0.083079 -2.040194 8 6 0 1.381899 0.046179 -1.072835 9 6 0 2.615531 -0.780461 -0.539278 10 1 0 3.011870 -1.430525 -1.315886 11 1 0 2.345550 -1.355097 0.344361 12 1 0 1.199147 -0.229803 -2.109540 13 1 0 1.005530 -0.037922 1.674803 14 1 0 -1.116565 -0.075917 2.897209 15 1 0 -3.274774 -0.078598 1.672220 16 1 0 -3.263713 -0.090998 -0.811218 17 1 0 3.465387 -0.140924 -0.221844 18 5 0 2.291134 1.287467 -0.892780 19 1 0 2.303784 1.862823 0.150091 20 1 0 3.042288 1.606248 -1.760966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390438 0.000000 3 C 2.398458 1.391206 0.000000 4 C 2.772727 2.414410 1.390695 0.000000 5 C 2.432783 2.819257 2.429636 1.398433 0.000000 6 C 1.391478 2.411990 2.768458 2.393666 1.398949 7 H 2.143916 3.390417 3.853469 3.379861 2.148801 8 C 3.801025 4.323976 3.825857 2.550965 1.507109 9 C 5.001468 5.273437 4.475871 3.114216 2.626454 10 H 5.608429 6.035059 5.362059 4.049117 3.377871 11 H 4.882561 4.917129 3.980967 2.721835 2.664617 12 H 3.985690 4.797649 4.562998 3.419366 2.137736 13 H 3.856668 3.387749 2.136964 1.084246 2.154953 14 H 3.383831 2.149207 1.083990 2.143885 3.405271 15 H 2.152760 1.083389 2.152807 3.397312 3.902630 16 H 1.083956 2.149557 3.384583 3.856632 3.408435 17 H 5.795147 5.958430 5.023156 3.644070 3.363682 18 B 4.860652 5.232239 4.567727 3.281451 2.640618 19 H 5.042120 5.125185 4.277250 3.099784 2.953397 20 H 5.827218 6.334845 5.743393 4.456974 3.687584 6 7 8 9 10 6 C 0.000000 7 H 1.085047 0.000000 8 C 2.510786 2.696644 0.000000 9 C 3.826058 4.096663 1.577930 0.000000 10 H 4.364487 4.417173 2.212811 1.087561 0.000000 11 H 3.917054 4.404212 2.213739 1.088078 1.790556 12 H 2.597454 2.336731 1.088265 2.185198 2.314646 13 H 3.383633 4.286260 2.774571 2.836480 3.861213 14 H 3.852405 4.937432 4.692386 5.121949 6.052199 15 H 3.396138 4.286463 5.406987 6.330799 7.090725 16 H 2.145654 2.460669 4.654995 5.925776 6.436767 17 H 4.646932 4.944206 2.258343 1.109967 1.750907 18 B 3.678506 3.861658 1.549169 2.122857 2.843582 19 H 4.091581 4.515318 2.376050 2.749429 3.673774 20 H 4.565508 4.511761 2.379965 2.714963 3.069367 11 12 13 14 15 11 H 0.000000 12 H 2.932943 0.000000 13 H 2.302321 3.794148 0.000000 14 H 4.487714 5.518491 2.449287 0.000000 15 H 5.914448 5.860080 4.280498 2.481626 0.000000 16 H 5.864907 4.649949 4.940603 4.285196 2.483494 17 H 1.746093 2.950786 3.107857 5.543194 7.001509 18 B 2.918326 2.230481 3.162581 5.275912 6.278908 19 H 3.224049 3.271886 2.760985 4.796265 6.099696 20 H 3.699650 2.624834 4.319281 6.467174 7.384494 16 17 18 19 20 16 H 0.000000 17 H 6.755046 0.000000 18 B 5.723910 1.967060 0.000000 19 H 5.978173 2.345774 1.191123 0.000000 20 H 6.599115 2.366542 1.191470 2.064790 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7800488 1.0839856 0.9528091 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.8163838607 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.03D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000091 -0.000157 -0.000000 Rot= 1.000000 -0.000013 0.000004 0.000030 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.398784205 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15379041D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.22D-02 5.56D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.29D-04 4.09D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.24D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.83D-09 6.66D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.15D-12 2.15D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.08D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 341 with 63 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 0.000427713 -0.000360600 -0.000182782 2 6 0.000290403 -0.000523556 -0.000188115 3 6 0.000189772 -0.000014962 0.000001836 4 6 0.000257229 0.000589617 0.000153567 5 6 0.000345201 0.000660609 0.000156325 6 6 0.000502344 0.000270119 -0.000026661 7 1 0.000057326 0.000021480 -0.000002375 8 6 0.000555690 0.000380624 0.000388902 9 6 -0.001048509 -0.002171129 0.000386396 10 1 -0.000153302 -0.000167496 -0.000016108 11 1 -0.000272476 -0.000279227 -0.000088645 12 1 0.000017780 0.000040098 0.000031790 13 1 0.000018771 0.000068041 0.000016787 14 1 0.000001685 -0.000012131 0.000000277 15 1 0.000018641 -0.000089085 -0.000025982 16 1 0.000040890 -0.000065423 -0.000023049 17 1 -0.000038413 -0.000361534 0.000176929 18 5 -0.001033217 0.001684717 -0.000624178 19 1 -0.000106915 0.000206602 -0.000084107 20 1 -0.000070614 0.000123234 -0.000050806 ------------------------------------------------------------------- Cartesian Forces: Max 0.002171129 RMS 0.000473806 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000059( 1) 3 C 2 -0.001041( 2) 1 -0.004026( 20) 4 C 3 -0.001382( 3) 2 -0.006208( 21) 1 -0.010305( 38) 0 5 C 4 -0.000021( 4) 3 -0.004675( 22) 2 -0.005824( 39) 0 6 C 1 0.000326( 5) 2 -0.001065( 23) 3 -0.004429( 40) 0 7 H 6 0.000002( 6) 1 0.000117( 24) 2 0.000039( 41) 0 8 C 5 -0.001861( 7) 6 -0.000802( 25) 1 -0.002946( 42) 0 9 C 8 -0.000028( 8) 5 -0.004893( 26) 6 0.006893( 43) 0 10 H 9 -0.000029( 9) 8 -0.000142( 27) 5 -0.000380( 44) 0 11 H 9 -0.000016( 10) 8 -0.000358( 28) 5 0.000633( 45) 0 12 H 8 -0.000035( 11) 5 0.000025( 29) 6 0.000074( 46) 0 13 H 4 0.000026( 12) 5 0.000009( 30) 6 0.000119( 47) 0 14 H 3 0.000000( 13) 4 -0.000003( 31) 5 -0.000022( 48) 0 15 H 2 -0.000030( 14) 1 -0.000026( 32) 6 0.000157( 49) 0 16 H 1 -0.000024( 15) 2 0.000083( 33) 3 -0.000115( 50) 0 17 H 9 -0.000271( 16) 2 0.000184( 34) 3 0.000889( 51) 0 18 B 8 0.000525( 17) 2 -0.003556( 35) 3 -0.006487( 52) 0 19 H 18 0.000096( 18) 1 -0.000046( 36) 2 -0.000254( 53) 0 20 H 18 0.000072( 19) 19 -0.000270( 37) 1 -0.000106( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010305473 RMS 0.002658567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Point Number: 99 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.87554 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328751 -0.083828 -0.262066 2 6 0 -2.337256 -0.078816 1.128329 3 6 0 -1.126334 -0.076581 1.813269 4 6 0 0.077039 -0.063912 1.116334 5 6 0 0.103713 -0.058096 -0.281831 6 6 0 -1.122233 -0.080275 -0.955223 7 1 0 -1.131009 -0.082718 -2.040232 8 6 0 1.382656 0.046692 -1.072306 9 6 0 2.614092 -0.783425 -0.538761 10 1 0 3.009419 -1.433208 -1.316175 11 1 0 2.341093 -1.359712 0.342928 12 1 0 1.199431 -0.229154 -2.109024 13 1 0 1.005836 -0.036786 1.675077 14 1 0 -1.116538 -0.076106 2.897215 15 1 0 -3.274472 -0.080080 1.671799 16 1 0 -3.263049 -0.092075 -0.811593 17 1 0 3.464755 -0.146771 -0.218908 18 5 0 2.289604 1.289960 -0.893703 19 1 0 2.302031 1.866177 0.148725 20 1 0 3.041149 1.608242 -1.761783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390430 0.000000 3 C 2.398515 1.391215 0.000000 4 C 2.772762 2.414371 1.390678 0.000000 5 C 2.432681 2.819098 2.429568 1.398432 0.000000 6 C 1.391462 2.411944 2.768497 2.393715 1.398890 7 H 2.143936 3.390402 3.853509 3.379888 2.148748 8 C 3.801062 4.323922 3.825804 2.550886 1.507159 9 C 4.999770 5.271766 4.474646 3.113467 2.625666 10 H 5.606072 6.032986 5.360813 4.048571 3.376971 11 H 4.878662 4.913705 3.978866 2.720881 2.662780 12 H 3.985027 4.797000 4.562548 3.419065 2.137403 13 H 3.856710 3.387767 2.137014 1.084248 2.154941 14 H 3.383870 2.149213 1.083990 2.143901 3.405241 15 H 2.152727 1.083390 2.152794 3.397267 3.902472 16 H 1.083956 2.149550 3.384626 3.856667 3.408355 17 H 5.794009 5.956761 5.021231 3.642301 3.362800 18 B 4.859575 5.231635 4.567687 3.281564 2.640030 19 H 5.041370 5.124999 4.277698 3.100339 2.953101 20 H 5.826498 6.334521 5.743478 4.457085 3.687204 6 7 8 9 10 6 C 0.000000 7 H 1.085047 0.000000 8 C 2.510837 2.696691 0.000000 9 C 3.824655 4.095265 1.578036 0.000000 10 H 4.362484 4.414888 2.212675 1.087600 0.000000 11 H 3.913666 4.400643 2.213472 1.088123 1.790164 12 H 2.596834 2.336049 1.088323 2.184996 2.313961 13 H 3.383644 4.286227 2.774361 2.836377 3.861597 14 H 3.852444 4.937472 4.692350 5.120921 6.051273 15 H 3.396082 4.286445 5.406943 6.329017 7.088458 16 H 2.145661 2.460738 4.655084 5.923950 6.434058 17 H 4.646185 4.943923 2.258506 1.109621 1.751069 18 B 3.677222 3.859970 1.549248 2.128426 2.848202 19 H 4.090594 4.513922 2.376277 2.755069 3.678623 20 H 4.564579 4.510409 2.380003 2.719969 3.074084 11 12 13 14 15 11 H 0.000000 12 H 2.931488 0.000000 13 H 2.303837 3.793930 0.000000 14 H 4.486338 5.518112 2.449416 0.000000 15 H 5.910831 5.859407 4.280528 2.481600 0.000000 16 H 5.860565 4.649284 4.940644 4.285209 2.483447 17 H 1.746282 2.951444 3.105730 5.541070 6.999742 18 B 2.924494 2.230065 3.163376 5.276268 6.278356 19 H 3.231965 3.271631 2.762452 4.797215 6.099595 20 H 3.705218 2.624601 4.319795 6.467585 7.384239 16 17 18 19 20 16 H 0.000000 17 H 6.754081 0.000000 18 B 5.722649 1.974974 0.000000 19 H 5.977213 2.353516 1.191150 0.000000 20 H 6.598246 2.374864 1.191506 2.064671 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7756305 1.0842575 0.9533106 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.8033417771 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.03D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000092 -0.000156 -0.000001 Rot= 1.000000 -0.000014 0.000004 0.000030 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.398832548 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15428672D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.22D-02 5.56D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.29D-04 4.10D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.24D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.84D-09 6.67D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.18D-12 2.18D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.12D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 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 0.000408265 -0.000352299 -0.000173917 2 6 0.000277415 -0.000520754 -0.000179107 3 6 0.000181102 -0.000006449 0.000002455 4 6 0.000245243 0.000588839 0.000147790 5 6 0.000329043 0.000642803 0.000150073 6 6 0.000479137 0.000269552 -0.000024491 7 1 0.000054705 0.000021835 -0.000002181 8 6 0.000529530 0.000352666 0.000369541 9 6 -0.001009679 -0.002072040 0.000359098 10 1 -0.000141020 -0.000153746 -0.000018027 11 1 -0.000261231 -0.000270496 -0.000089623 12 1 0.000016646 0.000037928 0.000030139 13 1 0.000017904 0.000068346 0.000016058 14 1 0.000001569 -0.000010658 0.000000322 15 1 0.000017872 -0.000088859 -0.000024771 16 1 0.000039083 -0.000063923 -0.000021974 17 1 -0.000041363 -0.000343736 0.000174273 18 5 -0.000972794 0.001586268 -0.000587252 19 1 -0.000104406 0.000197234 -0.000080672 20 1 -0.000067020 0.000117489 -0.000047735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002072040 RMS 0.000451792 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000050( 1) 3 C 2 -0.000992( 2) 1 -0.003847( 20) 4 C 3 -0.001313( 3) 2 -0.005918( 21) 1 -0.009850( 38) 0 5 C 4 -0.000014( 4) 3 -0.004451( 22) 2 -0.005599( 39) 0 6 C 1 0.000306( 5) 2 -0.001025( 23) 3 -0.004232( 40) 0 7 H 6 0.000002( 6) 1 0.000112( 24) 2 0.000039( 41) 0 8 C 5 -0.001773( 7) 6 -0.000781( 25) 1 -0.002848( 42) 0 9 C 8 -0.000041( 8) 5 -0.004646( 26) 6 0.006593( 43) 0 10 H 9 -0.000024( 9) 8 -0.000135( 27) 5 -0.000348( 44) 0 11 H 9 -0.000019( 10) 8 -0.000340( 28) 5 0.000613( 45) 0 12 H 8 -0.000033( 11) 5 0.000023( 29) 6 0.000070( 46) 0 13 H 4 0.000025( 12) 5 0.000009( 30) 6 0.000120( 47) 0 14 H 3 0.000000( 13) 4 -0.000003( 31) 5 -0.000019( 48) 0 15 H 2 -0.000028( 14) 1 -0.000025( 32) 6 0.000157( 49) 0 16 H 1 -0.000023( 15) 2 0.000079( 33) 3 -0.000113( 50) 0 17 H 9 -0.000259( 16) 2 0.000153( 34) 3 0.000857( 51) 0 18 B 8 0.000495( 17) 2 -0.003362( 35) 3 -0.006122( 52) 0 19 H 18 0.000093( 18) 1 -0.000049( 36) 2 -0.000244( 53) 0 20 H 18 0.000068( 19) 19 -0.000258( 37) 1 -0.000100( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009849601 RMS 0.002536404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Point Number: 100 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.91469 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328167 -0.084338 -0.262314 2 6 0 -2.336859 -0.079576 1.128073 3 6 0 -1.126075 -0.076584 1.813273 4 6 0 0.077390 -0.063050 1.116546 5 6 0 0.104183 -0.057167 -0.281616 6 6 0 -1.121548 -0.079881 -0.955258 7 1 0 -1.130078 -0.082335 -2.040269 8 6 0 1.383412 0.047190 -1.071780 9 6 0 2.612642 -0.786387 -0.538258 10 1 0 3.007062 -1.435782 -1.316511 11 1 0 2.336614 -1.364400 0.341411 12 1 0 1.199709 -0.228511 -2.108512 13 1 0 1.006141 -0.035592 1.675351 14 1 0 -1.116512 -0.076280 2.897221 15 1 0 -3.274169 -0.081627 1.671379 16 1 0 -3.262384 -0.093177 -0.811968 17 1 0 3.464044 -0.152593 -0.215875 18 5 0 2.288096 1.292418 -0.894613 19 1 0 2.300240 1.869530 0.147353 20 1 0 3.040019 1.610232 -1.762586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390423 0.000000 3 C 2.398572 1.391224 0.000000 4 C 2.772799 2.414333 1.390661 0.000000 5 C 2.432579 2.818939 2.429500 1.398431 0.000000 6 C 1.391446 2.411897 2.768536 2.393764 1.398830 7 H 2.143955 3.390387 3.853548 3.379916 2.148696 8 C 3.801100 4.323869 3.825752 2.550808 1.507208 9 C 4.998061 5.270086 4.473424 3.112732 2.624879 10 H 5.603785 6.030985 5.359645 4.048104 3.376136 11 H 4.874754 4.910291 3.976815 2.720007 2.660971 12 H 3.984362 4.796351 4.562099 3.418769 2.137074 13 H 3.856752 3.387787 2.137066 1.084249 2.154928 14 H 3.383909 2.149219 1.083990 2.143916 3.405211 15 H 2.152695 1.083390 2.152781 3.397224 3.902314 16 H 1.083955 2.149545 3.384668 3.856704 3.408276 17 H 5.792800 5.954999 5.019204 3.640439 3.361859 18 B 4.858513 5.231046 4.567645 3.281658 2.639436 19 H 5.040594 5.124795 4.278117 3.100849 2.952768 20 H 5.825788 6.334207 5.743558 4.457179 3.686817 6 7 8 9 10 6 C 0.000000 7 H 1.085048 0.000000 8 C 2.510886 2.696735 0.000000 9 C 3.823246 4.093858 1.578132 0.000000 10 H 4.360550 4.412661 2.212541 1.087639 0.000000 11 H 3.910271 4.397049 2.213207 1.088168 1.789777 12 H 2.596213 2.335365 1.088380 2.184788 2.313287 13 H 3.383656 4.286193 2.774152 2.836301 3.862054 14 H 3.852483 4.937512 4.692316 5.119898 6.050425 15 H 3.396027 4.286427 5.406901 6.327221 7.086261 16 H 2.145667 2.460807 4.655173 5.922110 6.431416 17 H 4.645388 4.943613 2.258654 1.109285 1.751230 18 B 3.675943 3.858288 1.549333 2.133952 2.852716 19 H 4.089571 4.512488 2.376506 2.760717 3.683421 20 H 4.563650 4.509058 2.380055 2.724961 3.078680 11 12 13 14 15 11 H 0.000000 12 H 2.930003 0.000000 13 H 2.305490 3.793719 0.000000 14 H 4.485029 5.517736 2.449546 0.000000 15 H 5.907216 5.858731 4.280560 2.481573 0.000000 16 H 5.856199 4.648615 4.940686 4.285223 2.483401 17 H 1.746466 2.952127 3.103500 5.538834 6.997877 18 B 2.930664 2.229655 3.164133 5.276618 6.277827 19 H 3.239951 3.271372 2.763867 4.798140 6.099484 20 H 3.710797 2.624382 4.320279 6.467988 7.384001 16 17 18 19 20 16 H 0.000000 17 H 6.753051 0.000000 18 B 5.721410 1.982826 0.000000 19 H 5.976228 2.361220 1.191176 0.000000 20 H 6.597391 2.383205 1.191541 2.064552 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7712452 1.0845293 0.9538120 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.7907370480 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.02D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000093 -0.000155 -0.000002 Rot= 1.000000 -0.000014 0.000004 0.000029 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.398878681 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15478110D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.22D-02 5.57D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.29D-04 4.10D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.23D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.85D-09 6.68D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.22D-12 2.20D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.16D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 341 with 63 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 0.000388935 -0.000344215 -0.000164975 2 6 0.000264551 -0.000516539 -0.000170018 3 6 0.000172598 0.000001593 0.000002996 4 6 0.000233344 0.000586696 0.000141775 5 6 0.000313130 0.000624932 0.000143615 6 6 0.000456053 0.000267672 -0.000022415 7 1 0.000052076 0.000022008 -0.000001996 8 6 0.000504309 0.000326907 0.000350774 9 6 -0.000970774 -0.001975902 0.000333121 10 1 -0.000129086 -0.000140419 -0.000019885 11 1 -0.000250413 -0.000262166 -0.000090705 12 1 0.000015601 0.000035880 0.000028542 13 1 0.000017045 0.000068459 0.000015309 14 1 0.000001484 -0.000009250 0.000000360 15 1 0.000017118 -0.000088362 -0.000023551 16 1 0.000037283 -0.000062446 -0.000020889 17 1 -0.000044096 -0.000326654 0.000171852 18 5 -0.000914144 0.001491964 -0.000551875 19 1 -0.000101693 0.000188105 -0.000077309 20 1 -0.000063322 0.000111739 -0.000044726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975902 RMS 0.000430477 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000043( 1) 3 C 2 -0.000943( 2) 1 -0.003669( 20) 4 C 3 -0.001246( 3) 2 -0.005633( 21) 1 -0.009406( 38) 0 5 C 4 -0.000008( 4) 3 -0.004230( 22) 2 -0.005379( 39) 0 6 C 1 0.000287( 5) 2 -0.000984( 23) 3 -0.004043( 40) 0 7 H 6 0.000002( 6) 1 0.000107( 24) 2 0.000040( 41) 0 8 C 5 -0.001685( 7) 6 -0.000756( 25) 1 -0.002748( 42) 0 9 C 8 -0.000051( 8) 5 -0.004406( 26) 6 0.006301( 43) 0 10 H 9 -0.000020( 9) 8 -0.000129( 27) 5 -0.000318( 44) 0 11 H 9 -0.000021( 10) 8 -0.000323( 28) 5 0.000595( 45) 0 12 H 8 -0.000031( 11) 5 0.000021( 29) 6 0.000067( 46) 0 13 H 4 0.000024( 12) 5 0.000008( 30) 6 0.000120( 47) 0 14 H 3 0.000000( 13) 4 -0.000003( 31) 5 -0.000016( 48) 0 15 H 2 -0.000027( 14) 1 -0.000023( 32) 6 0.000156( 49) 0 16 H 1 -0.000022( 15) 2 0.000076( 33) 3 -0.000110( 50) 0 17 H 9 -0.000248( 16) 2 0.000125( 34) 3 0.000827( 51) 0 18 B 8 0.000467( 17) 2 -0.003174( 35) 3 -0.005769( 52) 0 19 H 18 0.000089( 18) 1 -0.000052( 36) 2 -0.000235( 53) 0 20 H 18 0.000064( 19) 19 -0.000245( 37) 1 -0.000094( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009405697 RMS 0.002417266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Point Number: 101 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.95384 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327585 -0.084861 -0.262561 2 6 0 -2.336462 -0.080366 1.127819 3 6 0 -1.125817 -0.076576 1.813278 4 6 0 0.077739 -0.062151 1.116759 5 6 0 0.104652 -0.056221 -0.281400 6 6 0 -1.120865 -0.079472 -0.955290 7 1 0 -1.129149 -0.081932 -2.040304 8 6 0 1.384167 0.047674 -1.071256 9 6 0 2.611180 -0.789348 -0.537771 10 1 0 3.004805 -1.438242 -1.316897 11 1 0 2.332110 -1.369168 0.339803 12 1 0 1.199982 -0.227873 -2.108004 13 1 0 1.006446 -0.034340 1.675625 14 1 0 -1.116485 -0.076436 2.897228 15 1 0 -3.273866 -0.083237 1.670960 16 1 0 -3.261720 -0.094306 -0.812341 17 1 0 3.463253 -0.158390 -0.212735 18 5 0 2.286612 1.294841 -0.895509 19 1 0 2.298413 1.872882 0.145975 20 1 0 3.038903 1.612213 -1.763373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390416 0.000000 3 C 2.398629 1.391234 0.000000 4 C 2.772836 2.414296 1.390645 0.000000 5 C 2.432479 2.818781 2.429433 1.398431 0.000000 6 C 1.391429 2.411851 2.768574 2.393813 1.398771 7 H 2.143975 3.390371 3.853587 3.379944 2.148644 8 C 3.801138 4.323819 3.825702 2.550731 1.507257 9 C 4.996343 5.268398 4.472205 3.112011 2.624097 10 H 5.601576 6.029063 5.358560 4.047718 3.375370 11 H 4.870836 4.906888 3.974818 2.719217 2.659190 12 H 3.983697 4.795701 4.561653 3.418478 2.136748 13 H 3.856796 3.387808 2.137118 1.084251 2.154915 14 H 3.383947 2.149225 1.083990 2.143932 3.405182 15 H 2.152662 1.083391 2.152769 3.397181 3.902157 16 H 1.083954 2.149539 3.384712 3.856741 3.408198 17 H 5.791519 5.953140 5.017069 3.638478 3.360856 18 B 4.857469 5.230475 4.567601 3.281733 2.638834 19 H 5.039793 5.124575 4.278509 3.101317 2.952402 20 H 5.825091 6.333906 5.743634 4.457258 3.686426 6 7 8 9 10 6 C 0.000000 7 H 1.085048 0.000000 8 C 2.510936 2.696777 0.000000 9 C 3.821833 4.092445 1.578219 0.000000 10 H 4.358689 4.410496 2.212409 1.087677 0.000000 11 H 3.906868 4.393427 2.212945 1.088213 1.789398 12 H 2.595593 2.334681 1.088437 2.184574 2.312624 13 H 3.383667 4.286159 2.773942 2.836253 3.862586 14 H 3.852522 4.937552 4.692284 5.118882 6.049661 15 H 3.395971 4.286408 5.406862 6.325414 7.084140 16 H 2.145674 2.460875 4.655262 5.920256 6.428848 17 H 4.644540 4.943279 2.258787 1.108956 1.751390 18 B 3.674671 3.856615 1.549425 2.139431 2.857116 19 H 4.088513 4.511020 2.376738 2.766370 3.688160 20 H 4.562725 4.507713 2.380117 2.729935 3.083144 11 12 13 14 15 11 H 0.000000 12 H 2.928485 0.000000 13 H 2.307287 3.793515 0.000000 14 H 4.483792 5.517364 2.449678 0.000000 15 H 5.903606 5.858055 4.280593 2.481546 0.000000 16 H 5.851807 4.647943 4.940730 4.285237 2.483355 17 H 1.746644 2.952840 3.101160 5.536478 6.995908 18 B 2.936837 2.229252 3.164850 5.276962 6.277322 19 H 3.248014 3.271108 2.765231 4.799038 6.099367 20 H 3.716388 2.624179 4.320732 6.468384 7.383783 16 17 18 19 20 16 H 0.000000 17 H 6.751955 0.000000 18 B 5.720196 1.990614 0.000000 19 H 5.975223 2.368880 1.191202 0.000000 20 H 6.596554 2.391565 1.191576 2.064433 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7668948 1.0848003 0.9543126 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.7785193183 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.02D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000094 -0.000154 -0.000002 Rot= 1.000000 -0.000014 0.000004 0.000028 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.398922681 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15527351D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.34D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.22D-02 5.58D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.29D-04 4.10D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.23D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.86D-09 6.70D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.26D-12 2.22D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.20D-15 7.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 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 0.000369801 -0.000336345 -0.000156008 2 6 0.000251872 -0.000510942 -0.000160899 3 6 0.000164296 0.000009174 0.000003468 4 6 0.000221592 0.000583205 0.000135574 5 6 0.000297493 0.000607004 0.000137006 6 6 0.000433183 0.000264527 -0.000020432 7 1 0.000049453 0.000022006 -0.000001821 8 6 0.000479957 0.000303237 0.000332584 9 6 -0.000932032 -0.001882643 0.000308432 10 1 -0.000117492 -0.000127495 -0.000021674 11 1 -0.000240019 -0.000254221 -0.000091895 12 1 0.000014636 0.000033953 0.000026997 13 1 0.000016197 0.000068381 0.000014544 14 1 0.000001426 -0.000007903 0.000000391 15 1 0.000016382 -0.000087601 -0.000022327 16 1 0.000035498 -0.000060992 -0.000019799 17 1 -0.000046650 -0.000310265 0.000169667 18 5 -0.000857253 0.001401703 -0.000518005 19 1 -0.000098803 0.000179224 -0.000074023 20 1 -0.000059536 0.000105993 -0.000041780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882643 RMS 0.000409848 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000036( 1) 3 C 2 -0.000896( 2) 1 -0.003492( 20) 4 C 3 -0.001181( 3) 2 -0.005352( 21) 1 -0.008974( 38) 0 5 C 4 -0.000003( 4) 3 -0.004014( 22) 2 -0.005162( 39) 0 6 C 1 0.000269( 5) 2 -0.000942( 23) 3 -0.003861( 40) 0 7 H 6 0.000001( 6) 1 0.000101( 24) 2 0.000040( 41) 0 8 C 5 -0.001599( 7) 6 -0.000730( 25) 1 -0.002645( 42) 0 9 C 8 -0.000060( 8) 5 -0.004175( 26) 6 0.006018( 43) 0 10 H 9 -0.000016( 9) 8 -0.000123( 27) 5 -0.000288( 44) 0 11 H 9 -0.000024( 10) 8 -0.000306( 28) 5 0.000578( 45) 0 12 H 8 -0.000029( 11) 5 0.000020( 29) 6 0.000063( 46) 0 13 H 4 0.000023( 12) 5 0.000008( 30) 6 0.000120( 47) 0 14 H 3 0.000000( 13) 4 -0.000003( 31) 5 -0.000014( 48) 0 15 H 2 -0.000026( 14) 1 -0.000022( 32) 6 0.000155( 49) 0 16 H 1 -0.000021( 15) 2 0.000072( 33) 3 -0.000108( 50) 0 17 H 9 -0.000237( 16) 2 0.000097( 34) 3 0.000799( 51) 0 18 B 8 0.000440( 17) 2 -0.002990( 35) 3 -0.005429( 52) 0 19 H 18 0.000085( 18) 1 -0.000054( 36) 2 -0.000226( 53) 0 20 H 18 0.000060( 19) 19 -0.000233( 37) 1 -0.000087( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008973543 RMS 0.002301215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Point Number: 102 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 3.99298 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327004 -0.085396 -0.262805 2 6 0 -2.336067 -0.081184 1.127567 3 6 0 -1.125558 -0.076555 1.813284 4 6 0 0.078087 -0.061215 1.116972 5 6 0 0.105119 -0.055257 -0.281185 6 6 0 -1.120185 -0.079049 -0.955322 7 1 0 -1.128225 -0.081511 -2.040338 8 6 0 1.384920 0.048146 -1.070736 9 6 0 2.609710 -0.792307 -0.537299 10 1 0 3.002657 -1.440578 -1.317335 11 1 0 2.327581 -1.374024 0.338095 12 1 0 1.200251 -0.227240 -2.107500 13 1 0 1.006750 -0.033030 1.675897 14 1 0 -1.116458 -0.076575 2.897236 15 1 0 -3.273562 -0.084909 1.670546 16 1 0 -3.261058 -0.095463 -0.812711 17 1 0 3.462378 -0.164161 -0.209481 18 5 0 2.285153 1.297228 -0.896391 19 1 0 2.296554 1.876231 0.144593 20 1 0 3.037805 1.614181 -1.764144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390408 0.000000 3 C 2.398686 1.391244 0.000000 4 C 2.772875 2.414260 1.390629 0.000000 5 C 2.432379 2.818624 2.429367 1.398431 0.000000 6 C 1.391414 2.411804 2.768612 2.393862 1.398713 7 H 2.143994 3.390354 3.853626 3.379972 2.148592 8 C 3.801179 4.323772 3.825653 2.550655 1.507306 9 C 4.994618 5.266704 4.470992 3.111305 2.623320 10 H 5.599449 6.027227 5.357564 4.047419 3.374677 11 H 4.866908 4.903499 3.972880 2.718517 2.657440 12 H 3.983033 4.795053 4.561211 3.418192 2.136426 13 H 3.856841 3.387832 2.137173 1.084253 2.154902 14 H 3.383985 2.149231 1.083990 2.143948 3.405153 15 H 2.152630 1.083391 2.152757 3.397139 3.902002 16 H 1.083953 2.149533 3.384755 3.856779 3.408121 17 H 5.790163 5.951180 5.014819 3.636413 3.359789 18 B 4.856447 5.229923 4.567556 3.281789 2.638227 19 H 5.038972 5.124342 4.278873 3.101744 2.952002 20 H 5.824410 6.333620 5.743707 4.457321 3.686032 6 7 8 9 10 6 C 0.000000 7 H 1.085049 0.000000 8 C 2.510985 2.696819 0.000000 9 C 3.820418 4.091028 1.578298 0.000000 10 H 4.356907 4.408399 2.212280 1.087713 0.000000 11 H 3.903457 4.389775 2.212686 1.088258 1.789024 12 H 2.594976 2.333999 1.088494 2.184354 2.311972 13 H 3.383679 4.286125 2.773733 2.836233 3.863196 14 H 3.852561 4.937590 4.692254 5.117873 6.048986 15 H 3.395916 4.286390 5.406827 6.323596 7.082103 16 H 2.145681 2.460943 4.655353 5.918391 6.426360 17 H 4.643641 4.942925 2.258908 1.108636 1.751549 18 B 3.673409 3.854956 1.549523 2.144863 2.861395 19 H 4.087424 4.509522 2.376972 2.772027 3.692836 20 H 4.561809 4.506380 2.380191 2.734885 3.087462 11 12 13 14 15 11 H 0.000000 12 H 2.926930 0.000000 13 H 2.309237 3.793317 0.000000 14 H 4.482631 5.516994 2.449812 0.000000 15 H 5.900003 5.857379 4.280629 2.481518 0.000000 16 H 5.847389 4.647271 4.940774 4.285250 2.483310 17 H 1.746818 2.953586 3.098702 5.533995 6.993830 18 B 2.943015 2.228855 3.165528 5.277301 6.276844 19 H 3.256157 3.270839 2.766544 4.799912 6.099245 20 H 3.721987 2.623991 4.321154 6.468773 7.383586 16 17 18 19 20 16 H 0.000000 17 H 6.750792 0.000000 18 B 5.719008 1.998339 0.000000 19 H 5.974199 2.376492 1.191227 0.000000 20 H 6.595740 2.399945 1.191612 2.064315 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7625816 1.0850698 0.9548119 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.7666433464 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.01D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000095 -0.000152 -0.000003 Rot= 1.000000 -0.000015 0.000004 0.000027 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.398964626 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15576379D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.22D-02 5.59D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.29D-04 4.11D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.22D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.87D-09 6.72D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.29D-12 2.25D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.24D-15 7.58D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 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 0.000350938 -0.000328683 -0.000147067 2 6 0.000239433 -0.000504008 -0.000151800 3 6 0.000156227 0.000016303 0.000003879 4 6 0.000210042 0.000578396 0.000129239 5 6 0.000282158 0.000589029 0.000130297 6 6 0.000410612 0.000260175 -0.000018544 7 1 0.000046848 0.000021837 -0.000001655 8 6 0.000456409 0.000281545 0.000314952 9 6 -0.000893665 -0.001792200 0.000285003 10 1 -0.000106230 -0.000114951 -0.000023386 11 1 -0.000230050 -0.000246645 -0.000093198 12 1 0.000013740 0.000032142 0.000025503 13 1 0.000015365 0.000068116 0.000013770 14 1 0.000001394 -0.000006617 0.000000417 15 1 0.000015666 -0.000086585 -0.000021106 16 1 0.000033733 -0.000059559 -0.000018709 17 1 -0.000049060 -0.000294547 0.000167718 18 5 -0.000802119 0.001315388 -0.000485597 19 1 -0.000095766 0.000170599 -0.000070819 20 1 -0.000055677 0.000100264 -0.000038897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001792200 RMS 0.000389896 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000031( 1) 3 C 2 -0.000849( 2) 1 -0.003318( 20) 4 C 3 -0.001117( 3) 2 -0.005077( 21) 1 -0.008553( 38) 0 5 C 4 0.000001( 4) 3 -0.003803( 22) 2 -0.004950( 39) 0 6 C 1 0.000252( 5) 2 -0.000899( 23) 3 -0.003687( 40) 0 7 H 6 0.000001( 6) 1 0.000096( 24) 2 0.000039( 41) 0 8 C 5 -0.001515( 7) 6 -0.000701( 25) 1 -0.002541( 42) 0 9 C 8 -0.000068( 8) 5 -0.003951( 26) 6 0.005743( 43) 0 10 H 9 -0.000012( 9) 8 -0.000117( 27) 5 -0.000259( 44) 0 11 H 9 -0.000027( 10) 8 -0.000290( 28) 5 0.000561( 45) 0 12 H 8 -0.000028( 11) 5 0.000019( 29) 6 0.000060( 46) 0 13 H 4 0.000022( 12) 5 0.000007( 30) 6 0.000120( 47) 0 14 H 3 0.000000( 13) 4 -0.000003( 31) 5 -0.000012( 48) 0 15 H 2 -0.000025( 14) 1 -0.000021( 32) 6 0.000153( 49) 0 16 H 1 -0.000020( 15) 2 0.000068( 33) 3 -0.000105( 50) 0 17 H 9 -0.000226( 16) 2 0.000070( 34) 3 0.000772( 51) 0 18 B 8 0.000415( 17) 2 -0.002812( 35) 3 -0.005101( 52) 0 19 H 18 0.000082( 18) 1 -0.000056( 36) 2 -0.000218( 53) 0 20 H 18 0.000057( 19) 19 -0.000220( 37) 1 -0.000081( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008552971 RMS 0.002188315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Point Number: 103 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 4.03213 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326426 -0.085946 -0.263046 2 6 0 -2.335672 -0.082030 1.127318 3 6 0 -1.125301 -0.076522 1.813291 4 6 0 0.078433 -0.060241 1.117185 5 6 0 0.105584 -0.054276 -0.280971 6 6 0 -1.119509 -0.078614 -0.955352 7 1 0 -1.127308 -0.081075 -2.040370 8 6 0 1.385671 0.048605 -1.070219 9 6 0 2.608230 -0.795260 -0.536842 10 1 0 3.000625 -1.442780 -1.317830 11 1 0 2.323022 -1.378973 0.336279 12 1 0 1.200516 -0.226610 -2.107000 13 1 0 1.007052 -0.031662 1.676168 14 1 0 -1.116431 -0.076696 2.897245 15 1 0 -3.273257 -0.086640 1.670135 16 1 0 -3.260399 -0.096648 -0.813077 17 1 0 3.461415 -0.169906 -0.206101 18 5 0 2.283722 1.299577 -0.897258 19 1 0 2.294665 1.879575 0.143206 20 1 0 3.036731 1.616131 -1.764894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390400 0.000000 3 C 2.398743 1.391254 0.000000 4 C 2.772913 2.414224 1.390613 0.000000 5 C 2.432282 2.818470 2.429301 1.398432 0.000000 6 C 1.391398 2.411758 2.768650 2.393912 1.398655 7 H 2.144012 3.390338 3.853664 3.380000 2.148540 8 C 3.801223 4.323728 3.825607 2.550580 1.507355 9 C 4.992887 5.265007 4.469784 3.110616 2.622550 10 H 5.597414 6.025484 5.356664 4.047211 3.374061 11 H 4.862970 4.900125 3.971004 2.717912 2.655720 12 H 3.982371 4.794408 4.560772 3.417912 2.136109 13 H 3.856886 3.387857 2.137228 1.084256 2.154889 14 H 3.384023 2.149237 1.083990 2.143964 3.405125 15 H 2.152598 1.083392 2.152745 3.397098 3.901849 16 H 1.083953 2.149527 3.384798 3.856817 3.408045 17 H 5.788730 5.949112 5.012447 3.634236 3.358657 18 B 4.855447 5.229392 4.567512 3.281827 2.637615 19 H 5.038134 5.124098 4.279213 3.102129 2.951572 20 H 5.823751 6.333353 5.743779 4.457369 3.685636 6 7 8 9 10 6 C 0.000000 7 H 1.085049 0.000000 8 C 2.511037 2.696863 0.000000 9 C 3.819002 4.089609 1.578370 0.000000 10 H 4.355209 4.406374 2.212153 1.087749 0.000000 11 H 3.900034 4.386089 2.212430 1.088304 1.788658 12 H 2.594362 2.333320 1.088550 2.184129 2.311331 13 H 3.383690 4.286092 2.773524 2.836242 3.863886 14 H 3.852599 4.937629 4.692226 5.116873 6.048404 15 H 3.395861 4.286371 5.406796 6.321770 7.080159 16 H 2.145688 2.461009 4.655446 5.916517 6.423960 17 H 4.642690 4.942551 2.259018 1.108324 1.751708 18 B 3.672161 3.853314 1.549626 2.150244 2.865546 19 H 4.086308 4.507998 2.377209 2.777685 3.697438 20 H 4.560905 4.505066 2.380276 2.739806 3.091619 11 12 13 14 15 11 H 0.000000 12 H 2.925333 0.000000 13 H 2.311347 3.793125 0.000000 14 H 4.481551 5.516629 2.449946 0.000000 15 H 5.896408 5.856705 4.280666 2.481491 0.000000 16 H 5.842941 4.646600 4.940819 4.285264 2.483265 17 H 1.746986 2.954369 3.096117 5.531375 6.991637 18 B 2.949202 2.228465 3.166166 5.277634 6.276394 19 H 3.264387 3.270566 2.767805 4.800761 6.099120 20 H 3.727595 2.623818 4.321542 6.469155 7.383415 16 17 18 19 20 16 H 0.000000 17 H 6.749560 0.000000 18 B 5.717850 2.006000 0.000000 19 H 5.973162 2.384049 1.191253 0.000000 20 H 6.594954 2.408344 1.191647 2.064197 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7583079 1.0853372 0.9553093 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.7550696210 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.01D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000095 -0.000151 -0.000003 Rot= 1.000000 -0.000015 0.000004 0.000027 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399004592 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15625166D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.22D-02 5.60D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.29D-04 4.11D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.22D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.88D-09 6.73D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.33D-12 2.27D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.28D-15 7.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 341 with 63 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 0.000332413 -0.000321220 -0.000138196 2 6 0.000227287 -0.000495787 -0.000142766 3 6 0.000148423 0.000022992 0.000004238 4 6 0.000198746 0.000572303 0.000122816 5 6 0.000267152 0.000571021 0.000123535 6 6 0.000388417 0.000254680 -0.000016749 7 1 0.000044275 0.000021510 -0.000001497 8 6 0.000433608 0.000261720 0.000297863 9 6 -0.000855856 -0.001704519 0.000262806 10 1 -0.000095292 -0.000102765 -0.000025014 11 1 -0.000220503 -0.000239426 -0.000094619 12 1 0.000012904 0.000030444 0.000024057 13 1 0.000014553 0.000067669 0.000012990 14 1 0.000001386 -0.000005390 0.000000440 15 1 0.000014971 -0.000085323 -0.000019892 16 1 0.000031996 -0.000058149 -0.000017625 17 1 -0.000051360 -0.000279480 0.000166007 18 5 -0.000748755 0.001232921 -0.000454614 19 1 -0.000092609 0.000162237 -0.000067702 20 1 -0.000051757 0.000094562 -0.000036076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704519 RMS 0.000370612 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000026( 1) 3 C 2 -0.000804( 2) 1 -0.003147( 20) 4 C 3 -0.001055( 3) 2 -0.004809( 21) 1 -0.008144( 38) 0 5 C 4 0.000004( 4) 3 -0.003598( 22) 2 -0.004741( 39) 0 6 C 1 0.000236( 5) 2 -0.000854( 23) 3 -0.003520( 40) 0 7 H 6 0.000001( 6) 1 0.000091( 24) 2 0.000039( 41) 0 8 C 5 -0.001432( 7) 6 -0.000670( 25) 1 -0.002435( 42) 0 9 C 8 -0.000075( 8) 5 -0.003734( 26) 6 0.005477( 43) 0 10 H 9 -0.000009( 9) 8 -0.000112( 27) 5 -0.000232( 44) 0 11 H 9 -0.000030( 10) 8 -0.000275( 28) 5 0.000545( 45) 0 12 H 8 -0.000026( 11) 5 0.000017( 29) 6 0.000056( 46) 0 13 H 4 0.000021( 12) 5 0.000007( 30) 6 0.000119( 47) 0 14 H 3 0.000000( 13) 4 -0.000003( 31) 5 -0.000010( 48) 0 15 H 2 -0.000023( 14) 1 -0.000019( 32) 6 0.000151( 49) 0 16 H 1 -0.000019( 15) 2 0.000064( 33) 3 -0.000103( 50) 0 17 H 9 -0.000216( 16) 2 0.000044( 34) 3 0.000747( 51) 0 18 B 8 0.000392( 17) 2 -0.002639( 35) 3 -0.004785( 52) 0 19 H 18 0.000078( 18) 1 -0.000057( 36) 2 -0.000210( 53) 0 20 H 18 0.000053( 19) 19 -0.000207( 37) 1 -0.000075( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008143861 RMS 0.002078633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Point Number: 104 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 4.07128 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.325852 -0.086510 -0.263284 2 6 0 -2.335278 -0.082902 1.127072 3 6 0 -1.125044 -0.076475 1.813299 4 6 0 0.078777 -0.059231 1.117397 5 6 0 0.106045 -0.053278 -0.280757 6 6 0 -1.118839 -0.078167 -0.955380 7 1 0 -1.126398 -0.080625 -2.040400 8 6 0 1.386419 0.049054 -1.069707 9 6 0 2.606744 -0.798209 -0.536401 10 1 0 2.998719 -1.444839 -1.318384 11 1 0 2.318430 -1.384025 0.334346 12 1 0 1.200777 -0.225984 -2.106506 13 1 0 1.007352 -0.030237 1.676435 14 1 0 -1.116402 -0.076797 2.897255 15 1 0 -3.272952 -0.088429 1.669729 16 1 0 -3.259743 -0.097863 -0.813439 17 1 0 3.460359 -0.175623 -0.202583 18 5 0 2.282321 1.301888 -0.898110 19 1 0 2.292749 1.882913 0.141815 20 1 0 3.035687 1.618059 -1.765624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390392 0.000000 3 C 2.398799 1.391264 0.000000 4 C 2.772952 2.414190 1.390597 0.000000 5 C 2.432187 2.818319 2.429237 1.398433 0.000000 6 C 1.391384 2.411712 2.768686 2.393960 1.398598 7 H 2.144031 3.390321 3.853702 3.380028 2.148490 8 C 3.801270 4.323689 3.825563 2.550506 1.507405 9 C 4.991153 5.263306 4.468583 3.109944 2.621787 10 H 5.595476 6.023841 5.355865 4.047099 3.373526 11 H 4.859019 4.896768 3.969194 2.717406 2.654032 12 H 3.981713 4.793766 4.560337 3.417637 2.135796 13 H 3.856932 3.387883 2.137284 1.084258 2.154875 14 H 3.384061 2.149243 1.083990 2.143980 3.405098 15 H 2.152566 1.083392 2.152734 3.397059 3.901699 16 H 1.083952 2.149521 3.384841 3.856855 3.407971 17 H 5.787215 5.946931 5.009943 3.631941 3.357454 18 B 4.854473 5.228885 4.567468 3.281848 2.637001 19 H 5.037281 5.123846 4.279529 3.102476 2.951114 20 H 5.823116 6.333106 5.743851 4.457402 3.685241 6 7 8 9 10 6 C 0.000000 7 H 1.085049 0.000000 8 C 2.511090 2.696908 0.000000 9 C 3.817586 4.088189 1.578436 0.000000 10 H 4.353602 4.404428 2.212029 1.087784 0.000000 11 H 3.896598 4.382364 2.212177 1.088351 1.788298 12 H 2.593754 2.332648 1.088606 2.183898 2.310701 13 H 3.383701 4.286058 2.773314 2.836279 3.864658 14 H 3.852636 4.937667 4.692200 5.115881 6.047923 15 H 3.395807 4.286352 5.406769 6.319938 7.078314 16 H 2.145695 2.461075 4.655543 5.914634 6.421656 17 H 4.641686 4.942159 2.259117 1.108019 1.751866 18 B 3.670929 3.851693 1.549734 2.155571 2.869558 19 H 4.085168 4.506452 2.377447 2.783340 3.701960 20 H 4.560018 4.503775 2.380370 2.744691 3.095600 11 12 13 14 15 11 H 0.000000 12 H 2.923691 0.000000 13 H 2.313627 3.792937 0.000000 14 H 4.480560 5.516267 2.450082 0.000000 15 H 5.892824 5.856033 4.280705 2.481464 0.000000 16 H 5.838462 4.645931 4.940865 4.285278 2.483221 17 H 1.747149 2.955193 3.093394 5.528607 6.989322 18 B 2.955399 2.228082 3.166762 5.277962 6.275973 19 H 3.272707 3.270290 2.769015 4.801585 6.098995 20 H 3.733208 2.623660 4.321897 6.469530 7.383270 16 17 18 19 20 16 H 0.000000 17 H 6.748256 0.000000 18 B 5.716725 2.013596 0.000000 19 H 5.972114 2.391546 1.191278 0.000000 20 H 6.594201 2.416762 1.191681 2.064080 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7540763 1.0856019 0.9558043 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.7437648563 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.01D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000096 -0.000150 -0.000004 Rot= 1.000000 -0.000016 0.000004 0.000026 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399042655 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15673681D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.22D-02 5.61D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.30D-04 4.12D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.21D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.89D-09 6.75D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.37D-12 2.28D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.32D-15 7.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 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 0.000314288 -0.000313944 -0.000129435 2 6 0.000215482 -0.000486339 -0.000133838 3 6 0.000140908 0.000029253 0.000004549 4 6 0.000187754 0.000564973 0.000116348 5 6 0.000252501 0.000552994 0.000116761 6 6 0.000366668 0.000248116 -0.000015049 7 1 0.000041742 0.000021034 -0.000001348 8 6 0.000411504 0.000243646 0.000281298 9 6 -0.000818764 -0.001619557 0.000241818 10 1 -0.000084668 -0.000090917 -0.000026550 11 1 -0.000211374 -0.000232553 -0.000096165 12 1 0.000012121 0.000028851 0.000022659 13 1 0.000013765 0.000067045 0.000012209 14 1 0.000001399 -0.000004220 0.000000459 15 1 0.000014302 -0.000083827 -0.000018691 16 1 0.000030292 -0.000056759 -0.000016551 17 1 -0.000053582 -0.000265046 0.000164534 18 5 -0.000697182 0.001154208 -0.000425018 19 1 -0.000089362 0.000154143 -0.000064676 20 1 -0.000047792 0.000088899 -0.000033316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619557 RMS 0.000351988 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000022( 1) 3 C 2 -0.000759( 2) 1 -0.002979( 20) 4 C 3 -0.000996( 3) 2 -0.004549( 21) 1 -0.007746( 38) 0 5 C 4 0.000007( 4) 3 -0.003399( 22) 2 -0.004537( 39) 0 6 C 1 0.000221( 5) 2 -0.000810( 23) 3 -0.003359( 40) 0 7 H 6 0.000001( 6) 1 0.000085( 24) 2 0.000038( 41) 0 8 C 5 -0.001352( 7) 6 -0.000638( 25) 1 -0.002328( 42) 0 9 C 8 -0.000081( 8) 5 -0.003526( 26) 6 0.005219( 43) 0 10 H 9 -0.000005( 9) 8 -0.000106( 27) 5 -0.000205( 44) 0 11 H 9 -0.000033( 10) 8 -0.000260( 28) 5 0.000530( 45) 0 12 H 8 -0.000025( 11) 5 0.000016( 29) 6 0.000053( 46) 0 13 H 4 0.000020( 12) 5 0.000006( 30) 6 0.000118( 47) 0 14 H 3 0.000000( 13) 4 -0.000003( 31) 5 -0.000008( 48) 0 15 H 2 -0.000022( 14) 1 -0.000018( 32) 6 0.000148( 49) 0 16 H 1 -0.000018( 15) 2 0.000061( 33) 3 -0.000100( 50) 0 17 H 9 -0.000206( 16) 2 0.000019( 34) 3 0.000723( 51) 0 18 B 8 0.000370( 17) 2 -0.002471( 35) 3 -0.004481( 52) 0 19 H 18 0.000074( 18) 1 -0.000058( 36) 2 -0.000202( 53) 0 20 H 18 0.000050( 19) 19 -0.000195( 37) 1 -0.000069( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007746142 RMS 0.001972232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Point Number: 105 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 4.11043 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.325282 -0.087089 -0.263517 2 6 0 -2.334887 -0.083800 1.126831 3 6 0 -1.124788 -0.076415 1.813308 4 6 0 0.079117 -0.058185 1.117608 5 6 0 0.106503 -0.052264 -0.280546 6 6 0 -1.118174 -0.077711 -0.955407 7 1 0 -1.125499 -0.080164 -2.040429 8 6 0 1.387165 0.049494 -1.069199 9 6 0 2.605250 -0.801149 -0.535977 10 1 0 2.996950 -1.446744 -1.319001 11 1 0 2.313804 -1.389186 0.332286 12 1 0 1.201034 -0.225361 -2.106018 13 1 0 1.007651 -0.028755 1.676698 14 1 0 -1.116370 -0.076879 2.897266 15 1 0 -3.272646 -0.090273 1.669330 16 1 0 -3.259091 -0.099109 -0.813796 17 1 0 3.459205 -0.181312 -0.198916 18 5 0 2.280953 1.304159 -0.898946 19 1 0 2.290809 1.886243 0.140420 20 1 0 3.034679 1.619959 -1.766330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390385 0.000000 3 C 2.398854 1.391275 0.000000 4 C 2.772991 2.414158 1.390582 0.000000 5 C 2.432094 2.818171 2.429174 1.398435 0.000000 6 C 1.391369 2.411667 2.768723 2.394009 1.398542 7 H 2.144049 3.390305 3.853739 3.380056 2.148440 8 C 3.801321 4.323654 3.825521 2.550433 1.507456 9 C 4.989415 5.261604 4.467389 3.109290 2.621033 10 H 5.593645 6.022308 5.355174 4.047086 3.373077 11 H 4.855055 4.893430 3.967456 2.717006 2.652377 12 H 3.981060 4.793129 4.559907 3.417369 2.135488 13 H 3.856978 3.387911 2.137342 1.084261 2.154861 14 H 3.384098 2.149249 1.083990 2.143997 3.405071 15 H 2.152534 1.083393 2.152723 3.397020 3.901552 16 H 1.083951 2.149516 3.384884 3.856894 3.407899 17 H 5.785615 5.944629 5.007299 3.629516 3.356177 18 B 4.853529 5.228401 4.567426 3.281852 2.636386 19 H 5.036417 5.123586 4.279823 3.102785 2.950629 20 H 5.822512 6.332883 5.743924 4.457422 3.684847 6 7 8 9 10 6 C 0.000000 7 H 1.085050 0.000000 8 C 2.511146 2.696957 0.000000 9 C 3.816173 4.086769 1.578496 0.000000 10 H 4.352091 4.402565 2.211908 1.087818 0.000000 11 H 3.893147 4.378597 2.211927 1.088397 1.787946 12 H 2.593151 2.331982 1.088661 2.183663 2.310083 13 H 3.383712 4.286024 2.773104 2.836344 3.865516 14 H 3.852673 4.937704 4.692175 5.114898 6.047548 15 H 3.395754 4.286334 5.406747 6.318100 7.076579 16 H 2.145702 2.461139 4.655643 5.912744 6.419455 17 H 4.640626 4.941751 2.259206 1.107722 1.752024 18 B 3.669716 3.850097 1.549847 2.160842 2.873423 19 H 4.084007 4.504888 2.377687 2.788989 3.706392 20 H 4.559152 4.502514 2.380473 2.749535 3.099386 11 12 13 14 15 11 H 0.000000 12 H 2.921998 0.000000 13 H 2.316085 3.792755 0.000000 14 H 4.479661 5.515909 2.450218 0.000000 15 H 5.889252 5.855366 4.280746 2.481438 0.000000 16 H 5.833949 4.645266 4.940910 4.285292 2.483178 17 H 1.747307 2.956063 3.090521 5.525680 6.986877 18 B 2.961608 2.227706 3.167318 5.278285 6.275583 19 H 3.281124 3.270009 2.770174 4.802386 6.098870 20 H 3.738824 2.623518 4.322215 6.469899 7.383157 16 17 18 19 20 16 H 0.000000 17 H 6.746876 0.000000 18 B 5.715636 2.021124 0.000000 19 H 5.971058 2.398975 1.191302 0.000000 20 H 6.593486 2.425197 1.191716 2.063963 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7498899 1.0858633 0.9562963 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.7327023784 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.00D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000097 -0.000149 -0.000004 Rot= 1.000000 -0.000016 0.000004 0.000025 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399078892 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15721868D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.23D-02 5.63D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.30D-04 4.12D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.21D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.90D-09 6.77D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.40D-12 2.30D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.36D-15 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 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 0.000296619 -0.000306841 -0.000120822 2 6 0.000204058 -0.000475735 -0.000125053 3 6 0.000133708 0.000035100 0.000004820 4 6 0.000177107 0.000556464 0.000109876 5 6 0.000238230 0.000534967 0.000110013 6 6 0.000345428 0.000240564 -0.000013442 7 1 0.000039261 0.000020421 -0.000001207 8 6 0.000390058 0.000227207 0.000265244 9 6 -0.000782524 -0.001537282 0.000222016 10 1 -0.000074349 -0.000079388 -0.000027985 11 1 -0.000202659 -0.000226015 -0.000097843 12 1 0.000011383 0.000027358 0.000021308 13 1 0.000013004 0.000066252 0.000011431 14 1 0.000001432 -0.000003107 0.000000476 15 1 0.000013660 -0.000082110 -0.000017507 16 1 0.000028626 -0.000055389 -0.000015490 17 1 -0.000055758 -0.000251232 0.000163300 18 5 -0.000647433 0.001079157 -0.000396775 19 1 -0.000086055 0.000146324 -0.000061744 20 1 -0.000043796 0.000083285 -0.000030616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001537282 RMS 0.000334020 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000019( 1) 3 C 2 -0.000716( 2) 1 -0.002816( 20) 4 C 3 -0.000938( 3) 2 -0.004297( 21) 1 -0.007360( 38) 0 5 C 4 0.000009( 4) 3 -0.003208( 22) 2 -0.004337( 39) 0 6 C 1 0.000208( 5) 2 -0.000765( 23) 3 -0.003206( 40) 0 7 H 6 0.000001( 6) 1 0.000080( 24) 2 0.000037( 41) 0 8 C 5 -0.001274( 7) 6 -0.000604( 25) 1 -0.002219( 42) 0 9 C 8 -0.000086( 8) 5 -0.003326( 26) 6 0.004969( 43) 0 10 H 9 -0.000002( 9) 8 -0.000101( 27) 5 -0.000178( 44) 0 11 H 9 -0.000036( 10) 8 -0.000246( 28) 5 0.000516( 45) 0 12 H 8 -0.000023( 11) 5 0.000015( 29) 6 0.000051( 46) 0 13 H 4 0.000019( 12) 5 0.000006( 30) 6 0.000117( 47) 0 14 H 3 0.000000( 13) 4 -0.000003( 31) 5 -0.000006( 48) 0 15 H 2 -0.000021( 14) 1 -0.000016( 32) 6 0.000145( 49) 0 16 H 1 -0.000017( 15) 2 0.000057( 33) 3 -0.000098( 50) 0 17 H 9 -0.000197( 16) 2 -0.000005( 34) 3 0.000700( 51) 0 18 B 8 0.000350( 17) 2 -0.002309( 35) 3 -0.004189( 52) 0 19 H 18 0.000071( 18) 1 -0.000059( 36) 2 -0.000195( 53) 0 20 H 18 0.000046( 19) 19 -0.000182( 37) 1 -0.000062( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007359796 RMS 0.001869178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Point Number: 106 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 4.14957 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324718 -0.087684 -0.263745 2 6 0 -2.334498 -0.084721 1.126594 3 6 0 -1.124533 -0.076341 1.813318 4 6 0 0.079454 -0.057104 1.117817 5 6 0 0.106956 -0.051233 -0.280337 6 6 0 -1.117517 -0.077247 -0.955431 7 1 0 -1.124611 -0.079696 -2.040456 8 6 0 1.387907 0.049925 -1.068696 9 6 0 2.603751 -0.804080 -0.535569 10 1 0 2.995328 -1.448480 -1.319683 11 1 0 2.309138 -1.394466 0.330087 12 1 0 1.201288 -0.224739 -2.105535 13 1 0 1.007947 -0.027220 1.676957 14 1 0 -1.116337 -0.076938 2.897277 15 1 0 -3.272340 -0.092167 1.668938 16 1 0 -3.258445 -0.100386 -0.814146 17 1 0 3.457947 -0.186970 -0.195087 18 5 0 2.279619 1.306388 -0.899766 19 1 0 2.288848 1.889563 0.139023 20 1 0 3.033713 1.621825 -1.767009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390377 0.000000 3 C 2.398909 1.391285 0.000000 4 C 2.773029 2.414126 1.390567 0.000000 5 C 2.432004 2.818026 2.429112 1.398436 0.000000 6 C 1.391356 2.411623 2.768758 2.394056 1.398487 7 H 2.144067 3.390289 3.853775 3.380084 2.148392 8 C 3.801377 4.323625 3.825481 2.550362 1.507508 9 C 4.987676 5.259901 4.466204 3.108654 2.620288 10 H 5.591928 6.020893 5.354598 4.047179 3.372719 11 H 4.851076 4.890113 3.965794 2.716716 2.650754 12 H 3.980413 4.792498 4.559482 3.417105 2.135185 13 H 3.857024 3.387941 2.137400 1.084264 2.154846 14 H 3.384134 2.149255 1.083991 2.144012 3.405046 15 H 2.152503 1.083393 2.152713 3.396983 3.901409 16 H 1.083951 2.149510 3.384926 3.856932 3.407828 17 H 5.783924 5.942197 5.004503 3.626954 3.354822 18 B 4.852615 5.227943 4.567386 3.281840 2.635771 19 H 5.035545 5.123321 4.280095 3.103058 2.950119 20 H 5.821942 6.332687 5.743999 4.457428 3.684457 6 7 8 9 10 6 C 0.000000 7 H 1.085050 0.000000 8 C 2.511206 2.697011 0.000000 9 C 3.814762 4.085352 1.578552 0.000000 10 H 4.350685 4.400793 2.211790 1.087850 0.000000 11 H 3.889678 4.374783 2.211680 1.088445 1.787601 12 H 2.592556 2.331325 1.088716 2.183422 2.309478 13 H 3.383721 4.285991 2.772892 2.836437 3.866460 14 H 3.852709 4.937741 4.692151 5.113924 6.047286 15 H 3.395703 4.286315 5.406731 6.316258 7.074963 16 H 2.145709 2.461202 4.655747 5.910849 6.417367 17 H 4.639508 4.941328 2.259286 1.107431 1.752182 18 B 3.668526 3.848530 1.549963 2.166051 2.877129 19 H 4.082830 4.503311 2.377929 2.794629 3.710723 20 H 4.558313 4.501289 2.380585 2.754329 3.102958 11 12 13 14 15 11 H 0.000000 12 H 2.920248 0.000000 13 H 2.318732 3.792577 0.000000 14 H 4.478864 5.515556 2.450354 0.000000 15 H 5.885695 5.854705 4.280788 2.481411 0.000000 16 H 5.829399 4.644606 4.940956 4.285305 2.483136 17 H 1.747460 2.956983 3.087485 5.522580 6.984292 18 B 2.967831 2.227337 3.167832 5.278603 6.275225 19 H 3.289644 3.269725 2.771282 4.803163 6.098747 20 H 3.744440 2.623391 4.322497 6.470261 7.383076 16 17 18 19 20 16 H 0.000000 17 H 6.745417 0.000000 18 B 5.714586 2.028582 0.000000 19 H 5.969999 2.406327 1.191327 0.000000 20 H 6.592815 2.433650 1.191750 2.063847 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7457520 1.0861210 0.9567847 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.7218623818 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.00D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000097 -0.000148 -0.000005 Rot= 1.000000 -0.000017 0.000005 0.000025 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399113380 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15769668D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.23D-02 5.64D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.30D-04 4.12D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.20D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.91D-09 6.78D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.43D-12 2.32D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.40D-15 7.57D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 341 with 63 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 0.000279456 -0.000299893 -0.000112387 2 6 0.000193054 -0.000464051 -0.000116445 3 6 0.000126843 0.000040546 0.000005055 4 6 0.000166844 0.000546839 0.000103438 5 6 0.000224361 0.000516960 0.000103325 6 6 0.000324753 0.000232115 -0.000011929 7 1 0.000036839 0.000019682 -0.000001074 8 6 0.000369240 0.000212283 0.000249688 9 6 -0.000747245 -0.001457674 0.000203380 10 1 -0.000064324 -0.000068156 -0.000029311 11 1 -0.000194350 -0.000219806 -0.000099664 12 1 0.000010685 0.000025956 0.000020001 13 1 0.000012273 0.000065298 0.000010659 14 1 0.000001483 -0.000002049 0.000000490 15 1 0.000013046 -0.000080188 -0.000016346 16 1 0.000027004 -0.000054038 -0.000014446 17 1 -0.000057915 -0.000238026 0.000162308 18 5 -0.000599548 0.001007682 -0.000369856 19 1 -0.000082716 0.000138783 -0.000058910 20 1 -0.000039784 0.000077735 -0.000027976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457674 RMS 0.000316704 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000016( 1) 3 C 2 -0.000675( 2) 1 -0.002657( 20) 4 C 3 -0.000884( 3) 2 -0.004053( 21) 1 -0.006985( 38) 0 5 C 4 0.000010( 4) 3 -0.003023( 22) 2 -0.004140( 39) 0 6 C 1 0.000195( 5) 2 -0.000721( 23) 3 -0.003059( 40) 0 7 H 6 0.000001( 6) 1 0.000075( 24) 2 0.000035( 41) 0 8 C 5 -0.001199( 7) 6 -0.000569( 25) 1 -0.002109( 42) 0 9 C 8 -0.000091( 8) 5 -0.003134( 26) 6 0.004727( 43) 0 10 H 9 0.000002( 9) 8 -0.000095( 27) 5 -0.000153( 44) 0 11 H 9 -0.000039( 10) 8 -0.000232( 28) 5 0.000503( 45) 0 12 H 8 -0.000022( 11) 5 0.000014( 29) 6 0.000048( 46) 0 13 H 4 0.000018( 12) 5 0.000005( 30) 6 0.000115( 47) 0 14 H 3 0.000000( 13) 4 -0.000003( 31) 5 -0.000004( 48) 0 15 H 2 -0.000020( 14) 1 -0.000015( 32) 6 0.000141( 49) 0 16 H 1 -0.000016( 15) 2 0.000054( 33) 3 -0.000095( 50) 0 17 H 9 -0.000188( 16) 2 -0.000029( 34) 3 0.000680( 51) 0 18 B 8 0.000331( 17) 2 -0.002153( 35) 3 -0.003909( 52) 0 19 H 18 0.000067( 18) 1 -0.000059( 36) 2 -0.000189( 53) 0 20 H 18 0.000043( 19) 19 -0.000170( 37) 1 -0.000056( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006984861 RMS 0.001769535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Point Number: 107 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 4.18872 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324159 -0.088294 -0.263968 2 6 0 -2.334111 -0.085664 1.126363 3 6 0 -1.124279 -0.076252 1.813329 4 6 0 0.079788 -0.055988 1.118023 5 6 0 0.107404 -0.050187 -0.280131 6 6 0 -1.116869 -0.076779 -0.955455 7 1 0 -1.123736 -0.079224 -2.040481 8 6 0 1.388645 0.050349 -1.068200 9 6 0 2.602247 -0.806999 -0.535178 10 1 0 2.993866 -1.450035 -1.320434 11 1 0 2.304431 -1.399872 0.327739 12 1 0 1.201537 -0.224119 -2.105059 13 1 0 1.008241 -0.025631 1.677210 14 1 0 -1.116300 -0.076976 2.897290 15 1 0 -3.272034 -0.094109 1.668554 16 1 0 -3.257805 -0.101695 -0.814489 17 1 0 3.456577 -0.192595 -0.191081 18 5 0 2.278323 1.308575 -0.900568 19 1 0 2.286870 1.892871 0.137623 20 1 0 3.032797 1.623651 -1.767659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390369 0.000000 3 C 2.398962 1.391296 0.000000 4 C 2.773068 2.414096 1.390553 0.000000 5 C 2.431916 2.817886 2.429053 1.398439 0.000000 6 C 1.391343 2.411580 2.768793 2.394103 1.398433 7 H 2.144084 3.390272 3.853811 3.380112 2.148344 8 C 3.801438 4.323600 3.825444 2.550291 1.507560 9 C 4.985937 5.258200 4.465027 3.108036 2.619552 10 H 5.590336 6.019607 5.354145 4.047381 3.372457 11 H 4.847081 4.886820 3.964214 2.716543 2.649166 12 H 3.979774 4.791875 4.559062 3.416848 2.134887 13 H 3.857070 3.387972 2.137459 1.084268 2.154830 14 H 3.384170 2.149261 1.083991 2.144028 3.405022 15 H 2.152473 1.083394 2.152703 3.396947 3.901269 16 H 1.083950 2.149505 3.384968 3.856971 3.407760 17 H 5.782137 5.939627 5.001543 3.624241 3.353382 18 B 4.851736 5.227513 4.567349 3.281813 2.635159 19 H 5.034668 5.123053 4.280347 3.103295 2.949586 20 H 5.821410 6.332520 5.744077 4.457421 3.684073 6 7 8 9 10 6 C 0.000000 7 H 1.085051 0.000000 8 C 2.511270 2.697069 0.000000 9 C 3.813355 4.083937 1.578603 0.000000 10 H 4.349389 4.399118 2.211675 1.087882 0.000000 11 H 3.886187 4.370915 2.211435 1.088493 1.787264 12 H 2.591970 2.330678 1.088770 2.183178 2.308885 13 H 3.383731 4.285957 2.772680 2.836556 3.867493 14 H 3.852745 4.937777 4.692128 5.112960 6.047144 15 H 3.395652 4.286297 5.406719 6.314413 7.073478 16 H 2.145717 2.461263 4.655856 5.908949 6.415403 17 H 4.638329 4.940891 2.259359 1.107148 1.752340 18 B 3.667362 3.846998 1.550083 2.171196 2.880662 19 H 4.081639 4.501725 2.378172 2.800254 3.714942 20 H 4.557506 4.500109 2.380705 2.759066 3.106295 11 12 13 14 15 11 H 0.000000 12 H 2.918437 0.000000 13 H 2.321576 3.792403 0.000000 14 H 4.478174 5.515208 2.450491 0.000000 15 H 5.882156 5.854049 4.280832 2.481386 0.000000 16 H 5.824810 4.643953 4.941002 4.285319 2.483095 17 H 1.747607 2.957958 3.084272 5.519294 6.981558 18 B 2.974071 2.226975 3.168304 5.278915 6.274900 19 H 3.298273 3.269437 2.772340 4.803917 6.098626 20 H 3.750053 2.623281 4.322739 6.470617 7.383031 16 17 18 19 20 16 H 0.000000 17 H 6.743874 0.000000 18 B 5.713579 2.035969 0.000000 19 H 5.968939 2.413593 1.191351 0.000000 20 H 6.592194 2.442118 1.191784 2.063731 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7416664 1.0863744 0.9572691 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.7112320761 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.99D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000097 -0.000147 -0.000005 Rot= 1.000000 -0.000017 0.000005 0.000024 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399146197 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15816991D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.23D-02 5.66D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.30D-04 4.12D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.20D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.91D-09 6.80D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.46D-12 2.33D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.44D-15 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 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 0.000262841 -0.000293082 -0.000104158 2 6 0.000182500 -0.000451376 -0.000108040 3 6 0.000120334 0.000045606 0.000005257 4 6 0.000157000 0.000536176 0.000097064 5 6 0.000210917 0.000498996 0.000096726 6 6 0.000304694 0.000222864 -0.000010511 7 1 0.000034485 0.000018830 -0.000000950 8 6 0.000349029 0.000198753 0.000234620 9 6 -0.000713012 -0.001380724 0.000185893 10 1 -0.000054584 -0.000057204 -0.000030518 11 1 -0.000186438 -0.000213919 -0.000101640 12 1 0.000010023 0.000024637 0.000018740 13 1 0.000011575 0.000064193 0.000009897 14 1 0.000001552 -0.000001045 0.000000503 15 1 0.000012462 -0.000078076 -0.000015209 16 1 0.000025429 -0.000052703 -0.000013423 17 1 -0.000060081 -0.000225419 0.000161558 18 5 -0.000553579 0.000939706 -0.000344237 19 1 -0.000079375 0.000131528 -0.000056179 20 1 -0.000035772 0.000072259 -0.000025394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380724 RMS 0.000300038 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000015( 1) 3 C 2 -0.000635( 2) 1 -0.002503( 20) 4 C 3 -0.000831( 3) 2 -0.003819( 21) 1 -0.006621( 38) 0 5 C 4 0.000010( 4) 3 -0.002846( 22) 2 -0.003948( 39) 0 6 C 1 0.000183( 5) 2 -0.000676( 23) 3 -0.002919( 40) 0 7 H 6 0.000001( 6) 1 0.000071( 24) 2 0.000034( 41) 0 8 C 5 -0.001127( 7) 6 -0.000534( 25) 1 -0.001999( 42) 0 9 C 8 -0.000095( 8) 5 -0.002950( 26) 6 0.004494( 43) 0 10 H 9 0.000005( 9) 8 -0.000090( 27) 5 -0.000128( 44) 0 11 H 9 -0.000042( 10) 8 -0.000219( 28) 5 0.000491( 45) 0 12 H 8 -0.000020( 11) 5 0.000013( 29) 6 0.000046( 46) 0 13 H 4 0.000017( 12) 5 0.000004( 30) 6 0.000113( 47) 0 14 H 3 0.000001( 13) 4 -0.000003( 31) 5 -0.000002( 48) 0 15 H 2 -0.000019( 14) 1 -0.000013( 32) 6 0.000138( 49) 0 16 H 1 -0.000015( 15) 2 0.000050( 33) 3 -0.000093( 50) 0 17 H 9 -0.000180( 16) 2 -0.000052( 34) 3 0.000660( 51) 0 18 B 8 0.000313( 17) 2 -0.002002( 35) 3 -0.003640( 52) 0 19 H 18 0.000064( 18) 1 -0.000059( 36) 2 -0.000182( 53) 0 20 H 18 0.000040( 19) 19 -0.000157( 37) 1 -0.000049( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006621436 RMS 0.001673373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Point Number: 108 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 4.22787 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323608 -0.088922 -0.264185 2 6 0 -2.333727 -0.086627 1.126137 3 6 0 -1.124025 -0.076148 1.813341 4 6 0 0.080118 -0.054839 1.118226 5 6 0 0.107847 -0.049126 -0.279929 6 6 0 -1.116230 -0.076307 -0.955476 7 1 0 -1.122877 -0.078751 -2.040504 8 6 0 1.389378 0.050767 -1.067710 9 6 0 2.600738 -0.809903 -0.534805 10 1 0 2.992577 -1.451392 -1.321258 11 1 0 2.299678 -1.405412 0.325227 12 1 0 1.201783 -0.223500 -2.104592 13 1 0 1.008533 -0.023991 1.677456 14 1 0 -1.116259 -0.076990 2.897303 15 1 0 -3.271726 -0.096093 1.668180 16 1 0 -3.257173 -0.103037 -0.814823 17 1 0 3.455089 -0.198185 -0.186883 18 5 0 2.277067 1.310717 -0.901353 19 1 0 2.284876 1.896166 0.136222 20 1 0 3.031936 1.625431 -1.768276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390361 0.000000 3 C 2.399015 1.391307 0.000000 4 C 2.773106 2.414067 1.390539 0.000000 5 C 2.431831 2.817749 2.428995 1.398441 0.000000 6 C 1.391331 2.411539 2.768828 2.394149 1.398381 7 H 2.144101 3.390257 3.853846 3.380140 2.148298 8 C 3.801503 4.323581 3.825409 2.550221 1.507614 9 C 4.984198 5.256501 4.463860 3.107436 2.618826 10 H 5.588878 6.018459 5.353823 4.047698 3.372297 11 H 4.843069 4.883553 3.962722 2.716494 2.647612 12 H 3.979144 4.791260 4.558650 3.416596 2.134595 13 H 3.857117 3.388005 2.137520 1.084272 2.154814 14 H 3.384204 2.149267 1.083991 2.144044 3.404998 15 H 2.152443 1.083394 2.152694 3.396912 3.901134 16 H 1.083950 2.149500 3.385009 3.857009 3.407694 17 H 5.780247 5.936906 4.998407 3.621365 3.351851 18 B 4.850894 5.227112 4.567316 3.281771 2.634550 19 H 5.033788 5.122781 4.280579 3.103499 2.949033 20 H 5.820923 6.332386 5.744159 4.457402 3.683696 6 7 8 9 10 6 C 0.000000 7 H 1.085051 0.000000 8 C 2.511337 2.697133 0.000000 9 C 3.811953 4.082527 1.578650 0.000000 10 H 4.348213 4.397547 2.211564 1.087913 0.000000 11 H 3.882673 4.366989 2.211193 1.088542 1.786935 12 H 2.591393 2.330043 1.088824 2.182928 2.308306 13 H 3.383739 4.285923 2.772466 2.836701 3.868616 14 H 3.852779 4.937812 4.692107 5.112005 6.047129 15 H 3.395604 4.286279 5.406713 6.312567 7.072134 16 H 2.145725 2.461322 4.655969 5.907047 6.413573 17 H 4.637084 4.940440 2.259424 1.106871 1.752499 18 B 3.666228 3.845504 1.550206 2.176269 2.884011 19 H 4.080438 4.500134 2.378417 2.805861 3.719036 20 H 4.556736 4.498979 2.380832 2.763736 3.109375 11 12 13 14 15 11 H 0.000000 12 H 2.916558 0.000000 13 H 2.324629 3.792234 0.000000 14 H 4.477600 5.514865 2.450628 0.000000 15 H 5.878638 5.853402 4.280877 2.481361 0.000000 16 H 5.820179 4.643307 4.941048 4.285332 2.483055 17 H 1.747750 2.958993 3.080866 5.515806 6.978662 18 B 2.980330 2.226621 3.168734 5.279221 6.274608 19 H 3.307017 3.269146 2.773348 4.804647 6.098509 20 H 3.755658 2.623188 4.322942 6.470966 7.383023 16 17 18 19 20 16 H 0.000000 17 H 6.742242 0.000000 18 B 5.712618 2.043279 0.000000 19 H 5.967881 2.420764 1.191374 0.000000 20 H 6.591629 2.450600 1.191818 2.063616 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7376371 1.0866232 0.9577489 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.7008057026 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.99D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000098 -0.000146 -0.000005 Rot= 1.000000 -0.000018 0.000005 0.000024 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399177421 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15863727D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.23D-02 5.67D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.30D-04 4.13D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.19D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.92D-09 6.82D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.49D-12 2.34D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.48D-15 7.71D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 341 with 63 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 0.000246813 -0.000286388 -0.000096159 2 6 0.000172422 -0.000437804 -0.000099864 3 6 0.000114194 0.000050292 0.000005432 4 6 0.000147603 0.000524558 0.000090784 5 6 0.000197920 0.000481101 0.000090244 6 6 0.000285297 0.000212917 -0.000009186 7 1 0.000032204 0.000017879 -0.000000834 8 6 0.000329418 0.000186492 0.000220033 9 6 -0.000679891 -0.001306440 0.000169539 10 1 -0.000045118 -0.000046512 -0.000031597 11 1 -0.000178915 -0.000208348 -0.000103782 12 1 0.000009394 0.000023391 0.000017522 13 1 0.000010912 0.000062946 0.000009148 14 1 0.000001637 -0.000000094 0.000000513 15 1 0.000011910 -0.000075795 -0.000014101 16 1 0.000023905 -0.000051383 -0.000012422 17 1 -0.000062284 -0.000213406 0.000161050 18 5 -0.000509583 0.000875156 -0.000319896 19 1 -0.000076063 0.000124563 -0.000053553 20 1 -0.000031777 0.000066873 -0.000022869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001306440 RMS 0.000284024 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000014( 1) 3 C 2 -0.000596( 2) 1 -0.002354( 20) 4 C 3 -0.000781( 3) 2 -0.003594( 21) 1 -0.006270( 38) 0 5 C 4 0.000010( 4) 3 -0.002677( 22) 2 -0.003761( 39) 0 6 C 1 0.000172( 5) 2 -0.000632( 23) 3 -0.002786( 40) 0 7 H 6 0.000001( 6) 1 0.000066( 24) 2 0.000032( 41) 0 8 C 5 -0.001057( 7) 6 -0.000498( 25) 1 -0.001888( 42) 0 9 C 8 -0.000099( 8) 5 -0.002774( 26) 6 0.004268( 43) 0 10 H 9 0.000008( 9) 8 -0.000084( 27) 5 -0.000103( 44) 0 11 H 9 -0.000045( 10) 8 -0.000206( 28) 5 0.000479( 45) 0 12 H 8 -0.000019( 11) 5 0.000013( 29) 6 0.000043( 46) 0 13 H 4 0.000016( 12) 5 0.000004( 30) 6 0.000111( 47) 0 14 H 3 0.000001( 13) 4 -0.000003( 31) 5 -0.000000( 48) 0 15 H 2 -0.000018( 14) 1 -0.000012( 32) 6 0.000134( 49) 0 16 H 1 -0.000015( 15) 2 0.000047( 33) 3 -0.000091( 50) 0 17 H 9 -0.000172( 16) 2 -0.000075( 34) 3 0.000642( 51) 0 18 B 8 0.000296( 17) 2 -0.001858( 35) 3 -0.003384( 52) 0 19 H 18 0.000061( 18) 1 -0.000059( 36) 2 -0.000177( 53) 0 20 H 18 0.000036( 19) 19 -0.000145( 37) 1 -0.000043( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006269683 RMS 0.001580764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Point Number: 109 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 4.26702 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323064 -0.089566 -0.264394 2 6 0 -2.333345 -0.087607 1.125919 3 6 0 -1.123772 -0.076028 1.813354 4 6 0 0.080444 -0.053660 1.118425 5 6 0 0.108283 -0.048052 -0.279731 6 6 0 -1.115602 -0.075834 -0.955496 7 1 0 -1.122034 -0.078281 -2.040526 8 6 0 1.390104 0.051179 -1.067228 9 6 0 2.599227 -0.812788 -0.534449 10 1 0 2.991477 -1.452536 -1.322156 11 1 0 2.294877 -1.411097 0.322539 12 1 0 1.202024 -0.222882 -2.104132 13 1 0 1.008823 -0.022304 1.677696 14 1 0 -1.116213 -0.076980 2.897318 15 1 0 -3.271418 -0.098114 1.667816 16 1 0 -3.256550 -0.104412 -0.815147 17 1 0 3.453473 -0.203735 -0.182477 18 5 0 2.275853 1.312811 -0.902118 19 1 0 2.282869 1.899444 0.134819 20 1 0 3.031140 1.627156 -1.768858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390353 0.000000 3 C 2.399067 1.391319 0.000000 4 C 2.773144 2.414040 1.390526 0.000000 5 C 2.431749 2.817617 2.428939 1.398444 0.000000 6 C 1.391321 2.411498 2.768861 2.394194 1.398329 7 H 2.144118 3.390241 3.853880 3.380167 2.148254 8 C 3.801574 4.323566 3.825376 2.550153 1.507668 9 C 4.982462 5.254805 4.462703 3.106853 2.618111 10 H 5.587565 6.017461 5.353640 4.048135 3.372244 11 H 4.839040 4.880316 3.961325 2.716575 2.646094 12 H 3.978524 4.790654 4.558244 3.416351 2.134309 13 H 3.857163 3.388039 2.137580 1.084276 2.154797 14 H 3.384238 2.149273 1.083991 2.144060 3.404976 15 H 2.152414 1.083395 2.152685 3.396879 3.901003 16 H 1.083949 2.149495 3.385050 3.857046 3.407631 17 H 5.778246 5.934025 4.995079 3.618313 3.350223 18 B 4.850092 5.226740 4.567287 3.281716 2.633947 19 H 5.032907 5.122508 4.280791 3.103671 2.948460 20 H 5.820485 6.332286 5.744247 4.457371 3.683330 6 7 8 9 10 6 C 0.000000 7 H 1.085052 0.000000 8 C 2.511410 2.697203 0.000000 9 C 3.810556 4.081121 1.578693 0.000000 10 H 4.347165 4.396090 2.211457 1.087942 0.000000 11 H 3.879132 4.362998 2.210954 1.088592 1.786614 12 H 2.590826 2.329421 1.088877 2.182675 2.307742 13 H 3.383747 4.285890 2.772252 2.836871 3.869830 14 H 3.852814 4.937847 4.692086 5.111060 6.047250 15 H 3.395556 4.286262 5.406712 6.310722 7.070944 16 H 2.145733 2.461380 4.656087 5.905143 6.411890 17 H 4.635770 4.939975 2.259482 1.106602 1.752659 18 B 3.665127 3.844053 1.550332 2.181267 2.887160 19 H 4.079230 4.498543 2.378662 2.811443 3.722992 20 H 4.556008 4.497908 2.380964 2.768329 3.112173 11 12 13 14 15 11 H 0.000000 12 H 2.914604 0.000000 13 H 2.327902 3.792068 0.000000 14 H 4.477152 5.514527 2.450765 0.000000 15 H 5.875145 5.852764 4.280924 2.481336 0.000000 16 H 5.815504 4.642672 4.941094 4.285346 2.483016 17 H 1.747887 2.960093 3.077251 5.512099 6.975593 18 B 2.986608 2.226275 3.169122 5.279522 6.274352 19 H 3.315881 3.268853 2.774307 4.805353 6.098395 20 H 3.761251 2.623112 4.323103 6.471307 7.383057 16 17 18 19 20 16 H 0.000000 17 H 6.740515 0.000000 18 B 5.711704 2.050509 0.000000 19 H 5.966828 2.427829 1.191397 0.000000 20 H 6.591126 2.459092 1.191851 2.063501 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7336690 1.0868669 0.9582235 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.6905843971 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.99D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000098 -0.000145 -0.000006 Rot= 1.000000 -0.000019 0.000005 0.000023 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399207133 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15909747D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-02 5.69D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.30D-04 4.13D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.19D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.93D-09 6.84D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.52D-12 2.35D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.52D-15 7.77D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 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 0.000231404 -0.000279788 -0.000088411 2 6 0.000162841 -0.000423440 -0.000091936 3 6 0.000108438 0.000054619 0.000005581 4 6 0.000138677 0.000512077 0.000084620 5 6 0.000185389 0.000463303 0.000083900 6 6 0.000266600 0.000202386 -0.000007954 7 1 0.000030003 0.000016844 -0.000000727 8 6 0.000310410 0.000175378 0.000205926 9 6 -0.000647929 -0.001234843 0.000154305 10 1 -0.000035916 -0.000036063 -0.000032536 11 1 -0.000171768 -0.000203090 -0.000106104 12 1 0.000008796 0.000022208 0.000016348 13 1 0.000010287 0.000061570 0.000008413 14 1 0.000001738 0.000000806 0.000000522 15 1 0.000011389 -0.000073363 -0.000013023 16 1 0.000022436 -0.000050076 -0.000011447 17 1 -0.000064547 -0.000201988 0.000160787 18 5 -0.000467625 0.000813972 -0.000296822 19 1 -0.000072808 0.000117895 -0.000051039 20 1 -0.000027814 0.000061592 -0.000020403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234843 RMS 0.000268665 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000013( 1) 3 C 2 -0.000559( 2) 1 -0.002211( 20) 4 C 3 -0.000734( 3) 2 -0.003380( 21) 1 -0.005930( 38) 0 5 C 4 0.000009( 4) 3 -0.002517( 22) 2 -0.003578( 39) 0 6 C 1 0.000163( 5) 2 -0.000589( 23) 3 -0.002659( 40) 0 7 H 6 0.000000( 6) 1 0.000061( 24) 2 0.000030( 41) 0 8 C 5 -0.000991( 7) 6 -0.000462( 25) 1 -0.001778( 42) 0 9 C 8 -0.000103( 8) 5 -0.002606( 26) 6 0.004051( 43) 0 10 H 9 0.000011( 9) 8 -0.000079( 27) 5 -0.000080( 44) 0 11 H 9 -0.000048( 10) 8 -0.000194( 28) 5 0.000468( 45) 0 12 H 8 -0.000018( 11) 5 0.000012( 29) 6 0.000041( 46) 0 13 H 4 0.000015( 12) 5 0.000003( 30) 6 0.000108( 47) 0 14 H 3 0.000001( 13) 4 -0.000004( 31) 5 0.000001( 48) 0 15 H 2 -0.000017( 14) 1 -0.000011( 32) 6 0.000129( 49) 0 16 H 1 -0.000014( 15) 2 0.000044( 33) 3 -0.000088( 50) 0 17 H 9 -0.000164( 16) 2 -0.000097( 34) 3 0.000625( 51) 0 18 B 8 0.000281( 17) 2 -0.001719( 35) 3 -0.003140( 52) 0 19 H 18 0.000058( 18) 1 -0.000059( 36) 2 -0.000172( 53) 0 20 H 18 0.000033( 19) 19 -0.000133( 37) 1 -0.000037( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005929833 RMS 0.001491785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Point Number: 110 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 4.30616 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322528 -0.090227 -0.264596 2 6 0 -2.332967 -0.088601 1.125708 3 6 0 -1.123519 -0.075893 1.813367 4 6 0 0.080766 -0.052451 1.118620 5 6 0 0.108712 -0.046966 -0.279538 6 6 0 -1.114986 -0.075364 -0.955513 7 1 0 -1.121210 -0.077817 -2.040545 8 6 0 1.390822 0.051587 -1.066755 9 6 0 2.597714 -0.815651 -0.534112 10 1 0 2.990580 -1.453447 -1.323132 11 1 0 2.290025 -1.416934 0.319661 12 1 0 1.202261 -0.222266 -2.103682 13 1 0 1.009110 -0.020572 1.677926 14 1 0 -1.116163 -0.076945 2.897333 15 1 0 -3.271109 -0.100166 1.667464 16 1 0 -3.255936 -0.105819 -0.815461 17 1 0 3.451720 -0.209242 -0.177846 18 5 0 2.274685 1.314857 -0.902864 19 1 0 2.280853 1.902704 0.133417 20 1 0 3.030416 1.628821 -1.769400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390345 0.000000 3 C 2.399117 1.391330 0.000000 4 C 2.773182 2.414014 1.390513 0.000000 5 C 2.431671 2.817489 2.428885 1.398447 0.000000 6 C 1.391311 2.411459 2.768894 2.394238 1.398280 7 H 2.144135 3.390226 3.853914 3.380194 2.148210 8 C 3.801649 4.323557 3.825345 2.550085 1.507723 9 C 4.980729 5.253115 4.461555 3.106287 2.617407 10 H 5.586411 6.016625 5.353606 4.048698 3.372305 11 H 4.834993 4.877113 3.960029 2.716794 2.644613 12 H 3.977915 4.790059 4.557846 3.416111 2.134030 13 H 3.857209 3.388075 2.137642 1.084280 2.154780 14 H 3.384271 2.149280 1.083991 2.144075 3.404956 15 H 2.152385 1.083395 2.152677 3.396848 3.900876 16 H 1.083948 2.149489 3.385090 3.857084 3.407570 17 H 5.776126 5.930970 4.991546 3.615071 3.348489 18 B 4.849331 5.226399 4.567263 3.281647 2.633351 19 H 5.032028 5.122232 4.280984 3.103810 2.947870 20 H 5.820101 6.332224 5.744341 4.457328 3.682975 6 7 8 9 10 6 C 0.000000 7 H 1.085052 0.000000 8 C 2.511487 2.697280 0.000000 9 C 3.809166 4.079723 1.578733 0.000000 10 H 4.346255 4.394754 2.211353 1.087970 0.000000 11 H 3.875562 4.358937 2.210717 1.088642 1.786303 12 H 2.590272 2.328813 1.088930 2.182417 2.307195 13 H 3.383754 4.285857 2.772036 2.837062 3.871137 14 H 3.852847 4.937881 4.692066 5.110125 6.047513 15 H 3.395511 4.286245 5.406716 6.308878 7.069921 16 H 2.145742 2.461437 4.656209 5.903239 6.410366 17 H 4.634382 4.939495 2.259534 1.106338 1.752820 18 B 3.664063 3.842651 1.550460 2.186182 2.890094 19 H 4.078019 4.496955 2.378908 2.816993 3.726795 20 H 4.555328 4.496903 2.381102 2.772835 3.114662 11 12 13 14 15 11 H 0.000000 12 H 2.912568 0.000000 13 H 2.331406 3.791905 0.000000 14 H 4.476838 5.514196 2.450901 0.000000 15 H 5.871683 5.852136 4.280972 2.481312 0.000000 16 H 5.810783 4.642046 4.941140 4.285359 2.482978 17 H 1.748019 2.961263 3.073407 5.508156 6.972338 18 B 2.992906 2.225939 3.169468 5.279816 6.274130 19 H 3.324871 3.268558 2.775217 4.806033 6.098284 20 H 3.766826 2.623055 4.323220 6.471642 7.383133 16 17 18 19 20 16 H 0.000000 17 H 6.738687 0.000000 18 B 5.710843 2.057654 0.000000 19 H 5.965782 2.434775 1.191419 0.000000 20 H 6.590690 2.467593 1.191884 2.063388 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7297672 1.0871053 0.9586923 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.6805758706 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.98D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000098 -0.000144 -0.000006 Rot= 1.000000 -0.000020 0.000006 0.000022 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399235415 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15954878D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-02 5.71D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.30D-04 4.13D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.14D-06 1.18D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.93D-09 6.86D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.55D-12 2.36D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.56D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 341 with 63 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 0.000216643 -0.000273260 -0.000080930 2 6 0.000153773 -0.000408396 -0.000084274 3 6 0.000103076 0.000058599 0.000005708 4 6 0.000130244 0.000498834 0.000078595 5 6 0.000173346 0.000445635 0.000077715 6 6 0.000248640 0.000191389 -0.000006814 7 1 0.000027887 0.000015741 -0.000000627 8 6 0.000292018 0.000165288 0.000192303 9 6 -0.000617159 -0.001165971 0.000140179 10 1 -0.000026971 -0.000025841 -0.000033321 11 1 -0.000164986 -0.000198144 -0.000108621 12 1 0.000008228 0.000021079 0.000015218 13 1 0.000009700 0.000060078 0.000007696 14 1 0.000001852 0.000001653 0.000000530 15 1 0.000010900 -0.000070802 -0.000011979 16 1 0.000021023 -0.000048779 -0.000010500 17 1 -0.000066895 -0.000191167 0.000160767 18 5 -0.000427776 0.000756104 -0.000275007 19 1 -0.000069641 0.000111530 -0.000048642 20 1 -0.000023902 0.000056431 -0.000017995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165971 RMS 0.000253968 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000013( 1) 3 C 2 -0.000524( 2) 1 -0.002074( 20) 4 C 3 -0.000690( 3) 2 -0.003176( 21) 1 -0.005602( 38) 0 5 C 4 0.000008( 4) 3 -0.002364( 22) 2 -0.003400( 39) 0 6 C 1 0.000154( 5) 2 -0.000547( 23) 3 -0.002539( 40) 0 7 H 6 0.000000( 6) 1 0.000057( 24) 2 0.000028( 41) 0 8 C 5 -0.000928( 7) 6 -0.000426( 25) 1 -0.001667( 42) 0 9 C 8 -0.000107( 8) 5 -0.002446( 26) 6 0.003842( 43) 0 10 H 9 0.000013( 9) 8 -0.000074( 27) 5 -0.000057( 44) 0 11 H 9 -0.000052( 10) 8 -0.000183( 28) 5 0.000458( 45) 0 12 H 8 -0.000017( 11) 5 0.000011( 29) 6 0.000039( 46) 0 13 H 4 0.000014( 12) 5 0.000003( 30) 6 0.000106( 47) 0 14 H 3 0.000001( 13) 4 -0.000004( 31) 5 0.000003( 48) 0 15 H 2 -0.000016( 14) 1 -0.000009( 32) 6 0.000125( 49) 0 16 H 1 -0.000013( 15) 2 0.000041( 33) 3 -0.000086( 50) 0 17 H 9 -0.000157( 16) 2 -0.000119( 34) 3 0.000609( 51) 0 18 B 8 0.000266( 17) 2 -0.001588( 35) 3 -0.002908( 52) 0 19 H 18 0.000054( 18) 1 -0.000058( 36) 2 -0.000167( 53) 0 20 H 18 0.000030( 19) 19 -0.000121( 37) 1 -0.000030( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005602193 RMS 0.001406521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Point Number: 111 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 4.34531 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322003 -0.090905 -0.264790 2 6 0 -2.332592 -0.089606 1.125506 3 6 0 -1.123267 -0.075741 1.813382 4 6 0 0.081083 -0.051217 1.118809 5 6 0 0.109132 -0.045870 -0.279350 6 6 0 -1.114384 -0.074898 -0.955529 7 1 0 -1.120408 -0.077365 -2.040563 8 6 0 1.391530 0.051991 -1.066292 9 6 0 2.596200 -0.818487 -0.533793 10 1 0 2.989904 -1.454108 -1.324186 11 1 0 2.285120 -1.422932 0.316578 12 1 0 1.202493 -0.221652 -2.103243 13 1 0 1.009395 -0.018800 1.678147 14 1 0 -1.116106 -0.076883 2.897349 15 1 0 -3.270799 -0.102242 1.667126 16 1 0 -3.255333 -0.107258 -0.815762 17 1 0 3.449820 -0.214699 -0.172975 18 5 0 2.273564 1.316851 -0.903589 19 1 0 2.278828 1.905942 0.132015 20 1 0 3.029771 1.630417 -1.769898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390337 0.000000 3 C 2.399166 1.391342 0.000000 4 C 2.773219 2.413989 1.390501 0.000000 5 C 2.431595 2.817365 2.428833 1.398451 0.000000 6 C 1.391301 2.411421 2.768926 2.394281 1.398232 7 H 2.144151 3.390211 3.853947 3.380221 2.148169 8 C 3.801730 4.323553 3.825316 2.550018 1.507779 9 C 4.979001 5.251431 4.460419 3.105738 2.616713 10 H 5.585427 6.015963 5.353728 4.049391 3.372486 11 H 4.830928 4.873949 3.958845 2.717160 2.643171 12 H 3.977320 4.789475 4.557456 3.415878 2.133757 13 H 3.857255 3.388112 2.137704 1.084284 2.154762 14 H 3.384303 2.149286 1.083991 2.144091 3.404936 15 H 2.152358 1.083396 2.152670 3.396818 3.900754 16 H 1.083948 2.149484 3.385129 3.857121 3.407511 17 H 5.773880 5.927730 4.987790 3.611623 3.346643 18 B 4.848615 5.226090 4.567243 3.281566 2.632764 19 H 5.031152 5.121955 4.281158 3.103919 2.947265 20 H 5.819775 6.332202 5.744441 4.457273 3.682635 6 7 8 9 10 6 C 0.000000 7 H 1.085053 0.000000 8 C 2.511568 2.697363 0.000000 9 C 3.807784 4.078332 1.578771 0.000000 10 H 4.345493 4.393549 2.211253 1.087998 0.000000 11 H 3.871961 4.354800 2.210481 1.088694 1.786001 12 H 2.589730 2.328221 1.088982 2.182156 2.306667 13 H 3.383760 4.285824 2.771819 2.837274 3.872535 14 H 3.852879 4.937914 4.692046 5.109200 6.047927 15 H 3.395467 4.286229 5.406725 6.307038 7.069080 16 H 2.145751 2.461491 4.656336 5.901338 6.409016 17 H 4.632914 4.939001 2.259579 1.106082 1.752982 18 B 3.663039 3.841300 1.550589 2.191007 2.892794 19 H 4.076808 4.495375 2.379153 2.822506 3.730427 20 H 4.554703 4.495972 2.381244 2.777242 3.116816 11 12 13 14 15 11 H 0.000000 12 H 2.910444 0.000000 13 H 2.335151 3.791746 0.000000 14 H 4.476669 5.513871 2.451037 0.000000 15 H 5.868257 5.851520 4.281022 2.481289 0.000000 16 H 5.806015 4.641434 4.941185 4.285372 2.482941 17 H 1.748146 2.962510 3.069316 5.503959 6.968884 18 B 2.999225 2.225613 3.169771 5.280103 6.273943 19 H 3.333992 3.268261 2.776079 4.806688 6.098174 20 H 3.772377 2.623018 4.323292 6.471968 7.383253 16 17 18 19 20 16 H 0.000000 17 H 6.736750 0.000000 18 B 5.710035 2.064709 0.000000 19 H 5.964746 2.441589 1.191441 0.000000 20 H 6.590328 2.476097 1.191917 2.063275 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7259374 1.0873381 0.9591549 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.6707938590 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.98D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000098 -0.000142 -0.000006 Rot= 1.000000 -0.000021 0.000006 0.000022 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399262352 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15998923D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-02 5.73D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.30D-04 4.13D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.14D-06 1.18D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.94D-09 6.88D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.57D-12 2.37D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.59D-15 7.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 341 with 63 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 0.000202553 -0.000266783 -0.000073730 2 6 0.000145231 -0.000392791 -0.000076892 3 6 0.000098113 0.000062244 0.000005816 4 6 0.000122320 0.000484933 0.000072727 5 6 0.000161812 0.000428132 0.000071706 6 6 0.000231448 0.000180046 -0.000005764 7 1 0.000025859 0.000014584 -0.000000536 8 6 0.000274269 0.000156105 0.000179170 9 6 -0.000587600 -0.001099879 0.000127152 10 1 -0.000018274 -0.000015830 -0.000033940 11 1 -0.000158556 -0.000193507 -0.000111349 12 1 0.000007691 0.000019994 0.000014133 13 1 0.000009153 0.000058483 0.000006998 14 1 0.000001980 0.000002450 0.000000536 15 1 0.000010442 -0.000068135 -0.000010968 16 1 0.000019669 -0.000047493 -0.000009582 17 1 -0.000069350 -0.000180949 0.000160991 18 5 -0.000390110 0.000701513 -0.000254453 19 1 -0.000066590 0.000105476 -0.000046367 20 1 -0.000020061 0.000051407 -0.000015647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099879 RMS 0.000239942 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000013( 1) 3 C 2 -0.000490( 2) 1 -0.001944( 20) 4 C 3 -0.000648( 3) 2 -0.002983( 21) 1 -0.005287( 38) 0 5 C 4 0.000006( 4) 3 -0.002221( 22) 2 -0.003228( 39) 0 6 C 1 0.000145( 5) 2 -0.000506( 23) 3 -0.002425( 40) 0 7 H 6 0.000000( 6) 1 0.000053( 24) 2 0.000026( 41) 0 8 C 5 -0.000868( 7) 6 -0.000390( 25) 1 -0.001558( 42) 0 9 C 8 -0.000110( 8) 5 -0.002295( 26) 6 0.003641( 43) 0 10 H 9 0.000016( 9) 8 -0.000068( 27) 5 -0.000034( 44) 0 11 H 9 -0.000055( 10) 8 -0.000171( 28) 5 0.000449( 45) 0 12 H 8 -0.000015( 11) 5 0.000010( 29) 6 0.000037( 46) 0 13 H 4 0.000013( 12) 5 0.000002( 30) 6 0.000103( 47) 0 14 H 3 0.000001( 13) 4 -0.000004( 31) 5 0.000004( 48) 0 15 H 2 -0.000015( 14) 1 -0.000008( 32) 6 0.000120( 49) 0 16 H 1 -0.000012( 15) 2 0.000037( 33) 3 -0.000084( 50) 0 17 H 9 -0.000150( 16) 2 -0.000141( 34) 3 0.000595( 51) 0 18 B 8 0.000253( 17) 2 -0.001463( 35) 3 -0.002688( 52) 0 19 H 18 0.000052( 18) 1 -0.000058( 36) 2 -0.000163( 53) 0 20 H 18 0.000027( 19) 19 -0.000109( 37) 1 -0.000024( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005287145 RMS 0.001325069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Point Number: 112 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 4.38446 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.321487 -0.091599 -0.264975 2 6 0 -2.332220 -0.090619 1.125312 3 6 0 -1.123015 -0.075573 1.813398 4 6 0 0.081396 -0.049959 1.118993 5 6 0 0.109543 -0.044766 -0.279169 6 6 0 -1.113796 -0.074439 -0.955543 7 1 0 -1.119627 -0.076926 -2.040579 8 6 0 1.392228 0.052392 -1.065840 9 6 0 2.594688 -0.821291 -0.533492 10 1 0 2.989466 -1.454498 -1.325322 11 1 0 2.280162 -1.429097 0.313274 12 1 0 1.202720 -0.221041 -2.102815 13 1 0 1.009678 -0.016993 1.678357 14 1 0 -1.116042 -0.076794 2.897366 15 1 0 -3.270488 -0.104335 1.666802 16 1 0 -3.254742 -0.108727 -0.816050 17 1 0 3.447764 -0.220101 -0.167845 18 5 0 2.272493 1.318791 -0.904293 19 1 0 2.276797 1.909155 0.130614 20 1 0 3.029214 1.631936 -1.770349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390329 0.000000 3 C 2.399214 1.391353 0.000000 4 C 2.773256 2.413966 1.390489 0.000000 5 C 2.431523 2.817247 2.428783 1.398455 0.000000 6 C 1.391293 2.411385 2.768957 2.394323 1.398185 7 H 2.144167 3.390197 3.853979 3.380248 2.148129 8 C 3.801815 4.323553 3.825289 2.549951 1.507836 9 C 4.977281 5.249755 4.459294 3.105204 2.616030 10 H 5.584626 6.015489 5.354017 4.050219 3.372793 11 H 4.826847 4.870831 3.957779 2.717679 2.641770 12 H 3.976738 4.788905 4.557075 3.415652 2.133493 13 H 3.857300 3.388150 2.137767 1.084289 2.154744 14 H 3.384334 2.149292 1.083991 2.144106 3.404918 15 H 2.152331 1.083396 2.152663 3.396790 3.900637 16 H 1.083947 2.149480 3.385167 3.857157 3.407455 17 H 5.771499 5.924291 4.983797 3.607954 3.344675 18 B 4.847946 5.225812 4.567227 3.281473 2.632188 19 H 5.030281 5.121675 4.281312 3.103998 2.946645 20 H 5.819513 6.332221 5.744549 4.457208 3.682312 6 7 8 9 10 6 C 0.000000 7 H 1.085054 0.000000 8 C 2.511654 2.697453 0.000000 9 C 3.806411 4.076950 1.578805 0.000000 10 H 4.344888 4.392487 2.211157 1.088023 0.000000 11 H 3.868327 4.350582 2.210248 1.088746 1.785708 12 H 2.589203 2.327647 1.089034 2.181891 2.306159 13 H 3.383766 4.285792 2.771602 2.837504 3.874024 14 H 3.852911 4.937946 4.692026 5.108285 6.048500 15 H 3.395425 4.286213 5.406738 6.305205 7.068435 16 H 2.145760 2.461544 4.656467 5.899442 6.407854 17 H 4.631362 4.938491 2.259618 1.105832 1.753147 18 B 3.662058 3.840007 1.550719 2.195735 2.895245 19 H 4.075599 4.493807 2.379398 2.827972 3.733873 20 H 4.554136 4.495122 2.381390 2.781538 3.118606 11 12 13 14 15 11 H 0.000000 12 H 2.908224 0.000000 13 H 2.339149 3.791591 0.000000 14 H 4.476657 5.513554 2.451172 0.000000 15 H 5.864875 5.850916 4.281073 2.481267 0.000000 16 H 5.801200 4.640835 4.941230 4.285384 2.482906 17 H 1.748268 2.963837 3.064960 5.499489 6.965217 18 B 3.005564 2.225298 3.170031 5.280382 6.273791 19 H 3.343248 3.267963 2.776895 4.807314 6.098064 20 H 3.777895 2.623002 4.323316 6.472285 7.383420 16 17 18 19 20 16 H 0.000000 17 H 6.734698 0.000000 18 B 5.709284 2.071667 0.000000 19 H 5.963719 2.448259 1.191462 0.000000 20 H 6.590046 2.484601 1.191948 2.063163 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7221858 1.0875649 0.9596104 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.6612573345 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.97D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000097 -0.000141 -0.000006 Rot= 1.000000 -0.000022 0.000006 0.000021 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399288032 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16041641D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-02 5.74D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.30D-04 4.14D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.14D-06 1.17D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.94D-09 6.90D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.59D-12 2.38D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.62D-15 8.02D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 341 with 63 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 0.000189157 -0.000260337 -0.000066824 2 6 0.000137222 -0.000376749 -0.000069803 3 6 0.000093555 0.000065563 0.000005906 4 6 0.000114917 0.000470487 0.000067034 5 6 0.000150811 0.000410836 0.000065889 6 6 0.000215056 0.000168486 -0.000004802 7 1 0.000023924 0.000013391 -0.000000453 8 6 0.000257199 0.000147712 0.000166543 9 6 -0.000559266 -0.001036637 0.000115216 10 1 -0.000009822 -0.000006017 -0.000034378 11 1 -0.000152465 -0.000189181 -0.000114301 12 1 0.000007185 0.000018943 0.000013095 13 1 0.000008647 0.000056800 0.000006321 14 1 0.000002121 0.000003196 0.000000542 15 1 0.000010017 -0.000065385 -0.000009995 16 1 0.000018377 -0.000046214 -0.000008696 17 1 -0.000071934 -0.000171347 0.000161460 18 5 -0.000354707 0.000650174 -0.000235170 19 1 -0.000063682 0.000099742 -0.000044221 20 1 -0.000016309 0.000046538 -0.000013364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001036637 RMS 0.000226600 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000014( 1) 3 C 2 -0.000458( 2) 1 -0.001819( 20) 4 C 3 -0.000608( 3) 2 -0.002800( 21) 1 -0.004985( 38) 0 5 C 4 0.000003( 4) 3 -0.002086( 22) 2 -0.003061( 39) 0 6 C 1 0.000138( 5) 2 -0.000466( 23) 3 -0.002318( 40) 0 7 H 6 0.000000( 6) 1 0.000049( 24) 2 0.000024( 41) 0 8 C 5 -0.000811( 7) 6 -0.000354( 25) 1 -0.001449( 42) 0 9 C 8 -0.000113( 8) 5 -0.002152( 26) 6 0.003449( 43) 0 10 H 9 0.000018( 9) 8 -0.000063( 27) 5 -0.000012( 44) 0 11 H 9 -0.000059( 10) 8 -0.000161( 28) 5 0.000440( 45) 0 12 H 8 -0.000014( 11) 5 0.000010( 29) 6 0.000035( 46) 0 13 H 4 0.000012( 12) 5 0.000001( 30) 6 0.000100( 47) 0 14 H 3 0.000001( 13) 4 -0.000004( 31) 5 0.000006( 48) 0 15 H 2 -0.000014( 14) 1 -0.000007( 32) 6 0.000115( 49) 0 16 H 1 -0.000012( 15) 2 0.000035( 33) 3 -0.000082( 50) 0 17 H 9 -0.000144( 16) 2 -0.000163( 34) 3 0.000582( 51) 0 18 B 8 0.000240( 17) 2 -0.001345( 35) 3 -0.002480( 52) 0 19 H 18 0.000049( 18) 1 -0.000058( 36) 2 -0.000159( 53) 0 20 H 18 0.000025( 19) 19 -0.000098( 37) 1 -0.000018( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004985153 RMS 0.001247533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Point Number: 113 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 4.42360 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320983 -0.092308 -0.265150 2 6 0 -2.331852 -0.091636 1.125129 3 6 0 -1.122763 -0.075388 1.813415 4 6 0 0.081704 -0.048682 1.119169 5 6 0 0.109945 -0.043657 -0.278995 6 6 0 -1.113224 -0.073990 -0.955556 7 1 0 -1.118872 -0.076507 -2.040592 8 6 0 1.392912 0.052790 -1.065401 9 6 0 2.593179 -0.824057 -0.533210 10 1 0 2.989284 -1.454596 -1.326538 11 1 0 2.275152 -1.435437 0.309736 12 1 0 1.202942 -0.220435 -2.102400 13 1 0 1.009958 -0.015156 1.678555 14 1 0 -1.115970 -0.076677 2.897385 15 1 0 -3.270176 -0.106436 1.666494 16 1 0 -3.254165 -0.110224 -0.816323 17 1 0 3.445540 -0.225441 -0.162443 18 5 0 2.271474 1.320673 -0.904974 19 1 0 2.274762 1.912339 0.129216 20 1 0 3.028752 1.633371 -1.770748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390321 0.000000 3 C 2.399260 1.391365 0.000000 4 C 2.773292 2.413945 1.390478 0.000000 5 C 2.431454 2.817133 2.428736 1.398459 0.000000 6 C 1.391286 2.411351 2.768987 2.394364 1.398141 7 H 2.144182 3.390183 3.854010 3.380274 2.148091 8 C 3.801904 4.323557 3.825263 2.549885 1.507893 9 C 4.975570 5.248090 4.458181 3.104685 2.615358 10 H 5.584023 6.015215 5.354479 4.051185 3.373231 11 H 4.822753 4.867766 3.956843 2.718361 2.640412 12 H 3.976173 4.788350 4.556703 3.415433 2.133236 13 H 3.857345 3.388189 2.137830 1.084294 2.154725 14 H 3.384365 2.149298 1.083992 2.144121 3.404901 15 H 2.152305 1.083397 2.152657 3.396763 3.900524 16 H 1.083947 2.149475 3.385204 3.857193 3.407402 17 H 5.768974 5.920641 4.979550 3.604049 3.342577 18 B 4.847324 5.225566 4.567216 3.281369 2.631625 19 H 5.029414 5.121391 4.281444 3.104048 2.946013 20 H 5.819318 6.332284 5.744663 4.457131 3.682008 6 7 8 9 10 6 C 0.000000 7 H 1.085054 0.000000 8 C 2.511744 2.697550 0.000000 9 C 3.805049 4.075580 1.578837 0.000000 10 H 4.344453 4.391577 2.211064 1.088048 0.000000 11 H 3.864660 4.346278 2.210015 1.088799 1.785426 12 H 2.588691 2.327092 1.089085 2.181622 2.305674 13 H 3.383771 4.285760 2.771384 2.837747 3.875603 14 H 3.852942 4.937978 4.692007 5.107381 6.049239 15 H 3.395385 4.286198 5.406755 6.303380 7.067999 16 H 2.145769 2.461594 4.656602 5.897554 6.406896 17 H 4.629719 4.937964 2.259652 1.105589 1.753313 18 B 3.661123 3.838774 1.550850 2.200357 2.897427 19 H 4.074394 4.492253 2.379642 2.833383 3.737113 20 H 4.553635 4.494362 2.381538 2.785709 3.120003 11 12 13 14 15 11 H 0.000000 12 H 2.905902 0.000000 13 H 2.343411 3.791438 0.000000 14 H 4.476813 5.513244 2.451306 0.000000 15 H 5.861544 5.850328 4.281125 2.481245 0.000000 16 H 5.796339 4.640252 4.941275 4.285397 2.482872 17 H 1.748385 2.965249 3.060318 5.494729 6.961322 18 B 3.011922 2.224995 3.170249 5.280653 6.273673 19 H 3.352639 3.267665 2.777664 4.807911 6.097952 20 H 3.783373 2.623009 4.323293 6.472592 7.383635 16 17 18 19 20 16 H 0.000000 17 H 6.732524 0.000000 18 B 5.708591 2.078522 0.000000 19 H 5.962704 2.454769 1.191482 0.000000 20 H 6.589848 2.493099 1.191980 2.063053 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7185192 1.0877856 0.9600584 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.6519894083 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.97D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000097 -0.000139 -0.000006 Rot= 1.000000 -0.000023 0.000007 0.000021 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399312544 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16082747D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-02 5.76D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.30D-04 4.14D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.14D-06 1.17D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.94D-09 6.93D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.61D-12 2.38D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.65D-15 8.07D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 341 with 63 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 0.000176474 -0.000253902 -0.000060220 2 6 0.000129752 -0.000360401 -0.000063016 3 6 0.000089402 0.000068567 0.000005981 4 6 0.000108044 0.000455611 0.000061531 5 6 0.000140364 0.000393790 0.000060281 6 6 0.000199490 0.000156835 -0.000003926 7 1 0.000022084 0.000012177 -0.000000377 8 6 0.000240854 0.000140002 0.000154441 9 6 -0.000532167 -0.000976336 0.000104365 10 1 -0.000001611 0.000003608 -0.000034620 11 1 -0.000146702 -0.000185169 -0.000117490 12 1 0.000006714 0.000017916 0.000012105 13 1 0.000008182 0.000055044 0.000005667 14 1 0.000002273 0.000003890 0.000000546 15 1 0.000009622 -0.000062576 -0.000009058 16 1 0.000017148 -0.000044941 -0.000007843 17 1 -0.000074666 -0.000162374 0.000162171 18 5 -0.000321645 0.000602075 -0.000217176 19 1 -0.000060945 0.000094340 -0.000042212 20 1 -0.000012668 0.000041844 -0.000011151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976336 RMS 0.000213958 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000015( 1) 3 C 2 -0.000428( 2) 1 -0.001702( 20) 4 C 3 -0.000572( 3) 2 -0.002629( 21) 1 -0.004697( 38) 0 5 C 4 0.000001( 4) 3 -0.001960( 22) 2 -0.002901( 39) 0 6 C 1 0.000132( 5) 2 -0.000427( 23) 3 -0.002217( 40) 0 7 H 6 0.000000( 6) 1 0.000045( 24) 2 0.000022( 41) 0 8 C 5 -0.000758( 7) 6 -0.000318( 25) 1 -0.001343( 42) 0 9 C 8 -0.000116( 8) 5 -0.002017( 26) 6 0.003265( 43) 0 10 H 9 0.000020( 9) 8 -0.000057( 27) 5 0.000010( 44) 0 11 H 9 -0.000063( 10) 8 -0.000150( 28) 5 0.000432( 45) 0 12 H 8 -0.000013( 11) 5 0.000009( 29) 6 0.000033( 46) 0 13 H 4 0.000011( 12) 5 0.000001( 30) 6 0.000097( 47) 0 14 H 3 0.000001( 13) 4 -0.000005( 31) 5 0.000007( 48) 0 15 H 2 -0.000013( 14) 1 -0.000006( 32) 6 0.000110( 49) 0 16 H 1 -0.000011( 15) 2 0.000032( 33) 3 -0.000079( 50) 0 17 H 9 -0.000139( 16) 2 -0.000184( 34) 3 0.000571( 51) 0 18 B 8 0.000228( 17) 2 -0.001234( 35) 3 -0.002285( 52) 0 19 H 18 0.000046( 18) 1 -0.000058( 36) 2 -0.000155( 53) 0 20 H 18 0.000022( 19) 19 -0.000088( 37) 1 -0.000013( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004696758 RMS 0.001174032 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Point Number: 114 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 4.46275 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320492 -0.093031 -0.265314 2 6 0 -2.331487 -0.092651 1.124956 3 6 0 -1.122511 -0.075186 1.813433 4 6 0 0.082007 -0.047389 1.119339 5 6 0 0.110336 -0.042546 -0.278829 6 6 0 -1.112670 -0.073555 -0.955566 7 1 0 -1.118144 -0.076110 -2.040604 8 6 0 1.393582 0.053184 -1.064977 9 6 0 2.591676 -0.826779 -0.532946 10 1 0 2.989377 -1.454383 -1.327833 11 1 0 2.270091 -1.441954 0.305950 12 1 0 1.203158 -0.219836 -2.101998 13 1 0 1.010237 -0.013296 1.678740 14 1 0 -1.115890 -0.076532 2.897404 15 1 0 -3.269863 -0.108536 1.666204 16 1 0 -3.253602 -0.111746 -0.816580 17 1 0 3.443139 -0.230712 -0.156752 18 5 0 2.270508 1.322496 -0.905632 19 1 0 2.272724 1.915491 0.127822 20 1 0 3.028392 1.634714 -1.771091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390314 0.000000 3 C 2.399305 1.391377 0.000000 4 C 2.773327 2.413925 1.390468 0.000000 5 C 2.431389 2.817024 2.428690 1.398463 0.000000 6 C 1.391280 2.411318 2.769017 2.394403 1.398097 7 H 2.144197 3.390169 3.854040 3.380300 2.148055 8 C 3.801998 4.323566 3.825238 2.549820 1.507950 9 C 4.973872 5.246439 4.457081 3.104180 2.614698 10 H 5.583631 6.015155 5.355125 4.052294 3.373807 11 H 4.818650 4.864763 3.956047 2.719214 2.639101 12 H 3.975625 4.787810 4.556343 3.415220 2.132988 13 H 3.857390 3.388229 2.137893 1.084299 2.154706 14 H 3.384394 2.149304 1.083992 2.144136 3.404885 15 H 2.152279 1.083397 2.152651 3.396738 3.900416 16 H 1.083947 2.149470 3.385241 3.857228 3.407351 17 H 5.766297 5.916768 4.975035 3.599892 3.340342 18 B 4.846751 5.225351 4.567209 3.281254 2.631077 19 H 5.028553 5.121101 4.281553 3.104070 2.945369 20 H 5.819194 6.332392 5.744786 4.457044 3.681725 6 7 8 9 10 6 C 0.000000 7 H 1.085055 0.000000 8 C 2.511839 2.697654 0.000000 9 C 3.803700 4.074224 1.578867 0.000000 10 H 4.344198 4.390832 2.210975 1.088071 0.000000 11 H 3.860960 4.341887 2.209784 1.088854 1.785154 12 H 2.588197 2.326557 1.089135 2.181350 2.305215 13 H 3.383775 4.285729 2.771165 2.838002 3.877268 14 H 3.852972 4.938008 4.691986 5.106487 6.050150 15 H 3.395347 4.286184 5.406775 6.301568 7.067789 16 H 2.145779 2.461643 4.656740 5.895676 6.406157 17 H 4.627980 4.937418 2.259679 1.105353 1.753482 18 B 3.660238 3.837606 1.550981 2.204864 2.899324 19 H 4.073196 4.490717 2.379884 2.838730 3.740130 20 H 4.553203 4.493698 2.381688 2.789744 3.120980 11 12 13 14 15 11 H 0.000000 12 H 2.903469 0.000000 13 H 2.347946 3.791287 0.000000 14 H 4.477150 5.512943 2.451439 0.000000 15 H 5.858275 5.849756 4.281177 2.481225 0.000000 16 H 5.791435 4.639687 4.941320 4.285409 2.482839 17 H 1.748496 2.966752 3.055374 5.489661 6.957189 18 B 3.018296 2.224706 3.170426 5.280913 6.273587 19 H 3.362168 3.267368 2.778388 4.808476 6.097834 20 H 3.788800 2.623039 4.323219 6.472888 7.383897 16 17 18 19 20 16 H 0.000000 17 H 6.730220 0.000000 18 B 5.707957 2.085267 0.000000 19 H 5.961700 2.461106 1.191501 0.000000 20 H 6.589739 2.501584 1.192010 2.062944 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7149443 1.0879999 0.9604980 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.6430159319 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.96D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000096 -0.000137 -0.000006 Rot= 1.000000 -0.000024 0.000007 0.000020 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399335982 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16121906D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-02 5.78D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.30D-04 4.14D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.14D-06 1.17D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.95D-09 6.95D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.62D-12 2.38D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.68D-15 8.11D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 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 0.000164523 -0.000247465 -0.000053929 2 6 0.000122823 -0.000343881 -0.000056544 3 6 0.000085654 0.000071261 0.000006045 4 6 0.000101708 0.000440424 0.000056235 5 6 0.000130496 0.000377045 0.000054898 6 6 0.000184780 0.000145222 -0.000003130 7 1 0.000020342 0.000010960 -0.000000308 8 6 0.000225290 0.000132874 0.000142890 9 6 -0.000506314 -0.000919078 0.000094591 10 1 0.000006359 0.000013054 -0.000034650 11 1 -0.000141257 -0.000181473 -0.000120929 12 1 0.000006280 0.000016907 0.000011165 13 1 0.000007759 0.000053230 0.000005038 14 1 0.000002435 0.000004533 0.000000550 15 1 0.000009258 -0.000059734 -0.000008162 16 1 0.000015984 -0.000043674 -0.000007025 17 1 -0.000077562 -0.000154047 0.000163125 18 5 -0.000291000 0.000557215 -0.000200496 19 1 -0.000058402 0.000089281 -0.000040349 20 1 -0.000009159 0.000037344 -0.000009013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919078 RMS 0.000202033 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000017( 1) 3 C 2 -0.000400( 2) 1 -0.001592( 20) 4 C 3 -0.000538( 3) 2 -0.002469( 21) 1 -0.004423( 38) 0 5 C 4 -0.000002( 4) 3 -0.001842( 22) 2 -0.002746( 39) 0 6 C 1 0.000126( 5) 2 -0.000389( 23) 3 -0.002123( 40) 0 7 H 6 0.000000( 6) 1 0.000042( 24) 2 0.000020( 41) 0 8 C 5 -0.000708( 7) 6 -0.000283( 25) 1 -0.001238( 42) 0 9 C 8 -0.000118( 8) 5 -0.001890( 26) 6 0.003091( 43) 0 10 H 9 0.000022( 9) 8 -0.000051( 27) 5 0.000031( 44) 0 11 H 9 -0.000067( 10) 8 -0.000140( 28) 5 0.000425( 45) 0 12 H 8 -0.000012( 11) 5 0.000009( 29) 6 0.000031( 46) 0 13 H 4 0.000011( 12) 5 -0.000000( 30) 6 0.000094( 47) 0 14 H 3 0.000001( 13) 4 -0.000005( 31) 5 0.000008( 48) 0 15 H 2 -0.000012( 14) 1 -0.000004( 32) 6 0.000105( 49) 0 16 H 1 -0.000010( 15) 2 0.000029( 33) 3 -0.000077( 50) 0 17 H 9 -0.000134( 16) 2 -0.000205( 34) 3 0.000560( 51) 0 18 B 8 0.000216( 17) 2 -0.001130( 35) 3 -0.002103( 52) 0 19 H 18 0.000044( 18) 1 -0.000057( 36) 2 -0.000152( 53) 0 20 H 18 0.000019( 19) 19 -0.000077( 37) 1 -0.000007( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004422575 RMS 0.001104695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Point Number: 115 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 4.50189 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320013 -0.093766 -0.265467 2 6 0 -2.331127 -0.093661 1.124795 3 6 0 -1.122258 -0.074967 1.813452 4 6 0 0.082304 -0.046087 1.119500 5 6 0 0.110714 -0.041436 -0.278672 6 6 0 -1.112134 -0.073135 -0.955575 7 1 0 -1.117444 -0.075740 -2.040614 8 6 0 1.394236 0.053575 -1.064568 9 6 0 2.590182 -0.829450 -0.532699 10 1 0 2.989762 -1.453839 -1.329206 11 1 0 2.264984 -1.448652 0.301902 12 1 0 1.203369 -0.219246 -2.101612 13 1 0 1.010514 -0.011421 1.678911 14 1 0 -1.115800 -0.076359 2.897423 15 1 0 -3.269548 -0.110626 1.665932 16 1 0 -3.253056 -0.113289 -0.816820 17 1 0 3.440551 -0.235906 -0.150761 18 5 0 2.269597 1.324255 -0.906265 19 1 0 2.270684 1.918607 0.126432 20 1 0 3.028139 1.635958 -1.771375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390306 0.000000 3 C 2.399349 1.391389 0.000000 4 C 2.773362 2.413906 1.390458 0.000000 5 C 2.431327 2.816920 2.428647 1.398468 0.000000 6 C 1.391275 2.411286 2.769045 2.394441 1.398056 7 H 2.144212 3.390157 3.854069 3.380325 2.148020 8 C 3.802094 4.323577 3.825214 2.549755 1.508008 9 C 4.972189 5.244803 4.455994 3.103687 2.614050 10 H 5.583463 6.015319 5.355959 4.053546 3.374525 11 H 4.814543 4.861830 3.955402 2.720247 2.637840 12 H 3.975097 4.787289 4.555994 3.415015 2.132749 13 H 3.857434 3.388270 2.137956 1.084304 2.154686 14 H 3.384422 2.149310 1.083992 2.144151 3.404870 15 H 2.152255 1.083398 2.152646 3.396714 3.900314 16 H 1.083946 2.149466 3.385276 3.857263 3.407303 17 H 5.763460 5.912660 4.970238 3.595472 3.337963 18 B 4.846228 5.225166 4.567205 3.281129 2.630544 19 H 5.027697 5.120803 4.281639 3.104064 2.944715 20 H 5.819145 6.332545 5.744915 4.456947 3.681465 6 7 8 9 10 6 C 0.000000 7 H 1.085056 0.000000 8 C 2.511937 2.697764 0.000000 9 C 3.802366 4.072884 1.578893 0.000000 10 H 4.344134 4.390263 2.210890 1.088093 0.000000 11 H 3.857230 4.337406 2.209554 1.088910 1.784893 12 H 2.587722 2.326045 1.089185 2.181075 2.304785 13 H 3.383779 4.285699 2.770946 2.838265 3.879016 14 H 3.853001 4.938038 4.691965 5.105604 6.051238 15 H 3.395311 4.286170 5.406799 6.299772 7.067817 16 H 2.145789 2.461690 4.656882 5.893814 6.405653 17 H 4.626140 4.936854 2.259701 1.105124 1.753654 18 B 3.659404 3.836506 1.551110 2.209247 2.900918 19 H 4.072006 4.489201 2.380122 2.844002 3.742906 20 H 4.552845 4.493136 2.381838 2.793629 3.121512 11 12 13 14 15 11 H 0.000000 12 H 2.900922 0.000000 13 H 2.352761 3.791140 0.000000 14 H 4.477680 5.512650 2.451570 0.000000 15 H 5.855078 5.849202 4.281231 2.481205 0.000000 16 H 5.786493 4.639142 4.941364 4.285421 2.482808 17 H 1.748603 2.968347 3.050111 5.484270 6.952805 18 B 3.024683 2.224431 3.170562 5.281163 6.273532 19 H 3.371832 3.267072 2.779070 4.809008 6.097706 20 H 3.794167 2.623095 4.323095 6.473171 7.384206 16 17 18 19 20 16 H 0.000000 17 H 6.727782 0.000000 18 B 5.707383 2.091895 0.000000 19 H 5.960707 2.467256 1.191519 0.000000 20 H 6.589723 2.510050 1.192040 2.062837 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7114682 1.0882078 0.9609285 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.6343637811 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.96D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000095 -0.000135 -0.000006 Rot= 1.000000 -0.000025 0.000008 0.000020 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399358443 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16158737D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-02 5.79D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.31D-04 4.14D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.15D-06 1.17D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.95D-09 6.97D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.63D-12 2.39D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.70D-15 8.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 341 with 63 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 0.000153321 -0.000241014 -0.000047959 2 6 0.000116436 -0.000327322 -0.000050394 3 6 0.000082306 0.000073650 0.000006098 4 6 0.000095911 0.000425049 0.000051162 5 6 0.000121234 0.000360656 0.000049753 6 6 0.000170951 0.000133773 -0.000002413 7 1 0.000018702 0.000009756 -0.000000246 8 6 0.000210570 0.000126238 0.000131921 9 6 -0.000481721 -0.000864976 0.000085888 10 1 0.000014086 0.000022324 -0.000034457 11 1 -0.000136120 -0.000178100 -0.000124625 12 1 0.000005888 0.000015907 0.000010278 13 1 0.000007378 0.000051376 0.000004434 14 1 0.000002607 0.000005124 0.000000553 15 1 0.000008923 -0.000056883 -0.000007306 16 1 0.000014887 -0.000042412 -0.000006244 17 1 -0.000080636 -0.000146384 0.000164319 18 5 -0.000262844 0.000515603 -0.000185163 19 1 -0.000056076 0.000084578 -0.000038641 20 1 -0.000005805 0.000033058 -0.000006960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864976 RMS 0.000190845 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000019( 1) 3 C 2 -0.000373( 2) 1 -0.001488( 20) 4 C 3 -0.000506( 3) 2 -0.002321( 21) 1 -0.004163( 38) 0 5 C 4 -0.000006( 4) 3 -0.001734( 22) 2 -0.002599( 39) 0 6 C 1 0.000121( 5) 2 -0.000354( 23) 3 -0.002035( 40) 0 7 H 6 0.000000( 6) 1 0.000038( 24) 2 0.000018( 41) 0 8 C 5 -0.000662( 7) 6 -0.000249( 25) 1 -0.001136( 42) 0 9 C 8 -0.000121( 8) 5 -0.001771( 26) 6 0.002925( 43) 0 10 H 9 0.000023( 9) 8 -0.000046( 27) 5 0.000051( 44) 0 11 H 9 -0.000071( 10) 8 -0.000131( 28) 5 0.000419( 45) 0 12 H 8 -0.000011( 11) 5 0.000008( 29) 6 0.000030( 46) 0 13 H 4 0.000010( 12) 5 -0.000001( 30) 6 0.000091( 47) 0 14 H 3 0.000001( 13) 4 -0.000005( 31) 5 0.000009( 48) 0 15 H 2 -0.000012( 14) 1 -0.000003( 32) 6 0.000100( 49) 0 16 H 1 -0.000010( 15) 2 0.000027( 33) 3 -0.000075( 50) 0 17 H 9 -0.000129( 16) 2 -0.000226( 34) 3 0.000551( 51) 0 18 B 8 0.000205( 17) 2 -0.001034( 35) 3 -0.001935( 52) 0 19 H 18 0.000041( 18) 1 -0.000057( 36) 2 -0.000150( 53) 0 20 H 18 0.000017( 19) 19 -0.000067( 37) 1 -0.000002( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004163279 RMS 0.001039659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Point Number: 116 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 4.54104 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319550 -0.094511 -0.265608 2 6 0 -2.330772 -0.094661 1.124646 3 6 0 -1.122005 -0.074733 1.813471 4 6 0 0.082597 -0.044780 1.119652 5 6 0 0.111081 -0.040332 -0.278524 6 6 0 -1.111619 -0.072734 -0.955581 7 1 0 -1.116776 -0.075399 -2.040623 8 6 0 1.394872 0.053962 -1.064175 9 6 0 2.588701 -0.832064 -0.532471 10 1 0 2.990455 -1.452947 -1.330651 11 1 0 2.259837 -1.455529 0.297582 12 1 0 1.203574 -0.218669 -2.101242 13 1 0 1.010788 -0.009540 1.679067 14 1 0 -1.115700 -0.076157 2.897444 15 1 0 -3.269232 -0.112695 1.665680 16 1 0 -3.252527 -0.114847 -0.817041 17 1 0 3.437769 -0.241016 -0.144461 18 5 0 2.268740 1.325950 -0.906875 19 1 0 2.268644 1.921682 0.125047 20 1 0 3.027999 1.637099 -1.771596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390299 0.000000 3 C 2.399390 1.391400 0.000000 4 C 2.773396 2.413889 1.390449 0.000000 5 C 2.431268 2.816821 2.428606 1.398473 0.000000 6 C 1.391271 2.411257 2.769073 2.394478 1.398017 7 H 2.144227 3.390145 3.854098 3.380350 2.147988 8 C 3.802195 4.323592 3.825191 2.549690 1.508065 9 C 4.970526 5.243188 4.454923 3.103206 2.613414 10 H 5.583531 6.015719 5.356987 4.054942 3.375389 11 H 4.810441 4.858980 3.954918 2.721468 2.636634 12 H 3.974590 4.786787 4.555658 3.414818 2.132521 13 H 3.857478 3.388311 2.138019 1.084309 2.154666 14 H 3.384448 2.149316 1.083992 2.144165 3.404856 15 H 2.152232 1.083398 2.152642 3.396692 3.900216 16 H 1.083946 2.149462 3.385310 3.857297 3.407258 17 H 5.760457 5.908309 4.965148 3.590776 3.335432 18 B 4.845754 5.225009 4.567204 3.280996 2.630028 19 H 5.026844 5.120494 4.281699 3.104031 2.944053 20 H 5.819171 6.332743 5.745051 4.456840 3.681229 6 7 8 9 10 6 C 0.000000 7 H 1.085057 0.000000 8 C 2.512040 2.697880 0.000000 9 C 3.801049 4.071563 1.578918 0.000000 10 H 4.344270 4.389880 2.210808 1.088114 0.000000 11 H 3.853474 4.332837 2.209324 1.088966 1.784643 12 H 2.587268 2.325559 1.089233 2.180796 2.304386 13 H 3.383782 4.285669 2.770728 2.838531 3.880838 14 H 3.853029 4.938067 4.691943 5.104733 6.052507 15 H 3.395277 4.286157 5.406825 6.297996 7.068095 16 H 2.145799 2.461736 4.657026 5.891972 6.405398 17 H 4.624194 4.936268 2.259716 1.104901 1.753828 18 B 3.658622 3.835476 1.551239 2.213499 2.902194 19 H 4.070826 4.487708 2.380358 2.849190 3.745422 20 H 4.552564 4.492681 2.381988 2.797352 3.121574 11 12 13 14 15 11 H 0.000000 12 H 2.898253 0.000000 13 H 2.357861 3.790994 0.000000 14 H 4.478415 5.512368 2.451700 0.000000 15 H 5.851966 5.848669 4.281285 2.481186 0.000000 16 H 5.781520 4.638619 4.941407 4.285432 2.482778 17 H 1.748705 2.970037 3.044515 5.478544 6.948162 18 B 3.031076 2.224172 3.170658 5.281400 6.273506 19 H 3.381627 3.266778 2.779712 4.809504 6.097566 20 H 3.799463 2.623179 4.322920 6.473440 7.384563 16 17 18 19 20 16 H 0.000000 17 H 6.725202 0.000000 18 B 5.706869 2.098401 0.000000 19 H 5.959724 2.473206 1.191537 0.000000 20 H 6.589802 2.518490 1.192070 2.062732 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7080975 1.0884090 0.9613493 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.6260588744 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.96D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000094 -0.000133 -0.000006 Rot= 1.000000 -0.000026 0.000008 0.000019 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399380027 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16192806D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-02 5.81D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.31D-04 4.14D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.15D-06 1.17D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.95D-09 7.00D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.64D-12 2.39D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.72D-15 8.18D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 341 with 63 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 0.000142884 -0.000234543 -0.000042317 2 6 0.000110587 -0.000310860 -0.000044577 3 6 0.000079351 0.000075740 0.000006143 4 6 0.000090654 0.000409605 0.000046328 5 6 0.000112601 0.000344682 0.000044865 6 6 0.000158030 0.000122608 -0.000001767 7 1 0.000017165 0.000008579 -0.000000190 8 6 0.000196760 0.000120015 0.000121569 9 6 -0.000458410 -0.000814153 0.000078245 10 1 0.000021567 0.000031418 -0.000034031 11 1 -0.000131287 -0.000175058 -0.000128579 12 1 0.000005540 0.000014912 0.000009447 13 1 0.000007040 0.000049496 0.000003859 14 1 0.000002788 0.000005662 0.000000555 15 1 0.000008618 -0.000054048 -0.000006493 16 1 0.000013859 -0.000041156 -0.000005502 17 1 -0.000083896 -0.000139403 0.000165754 18 5 -0.000237235 0.000477253 -0.000171211 19 1 -0.000053986 0.000080245 -0.000037097 20 1 -0.000002627 0.000029006 -0.000005002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814153 RMS 0.000180414 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000021( 1) 3 C 2 -0.000348( 2) 1 -0.001393( 20) 4 C 3 -0.000478( 3) 2 -0.002185( 21) 1 -0.003920( 38) 0 5 C 4 -0.000009( 4) 3 -0.001635( 22) 2 -0.002460( 39) 0 6 C 1 0.000117( 5) 2 -0.000319( 23) 3 -0.001954( 40) 0 7 H 6 0.000000( 6) 1 0.000035( 24) 2 0.000015( 41) 0 8 C 5 -0.000619( 7) 6 -0.000216( 25) 1 -0.001038( 42) 0 9 C 8 -0.000122( 8) 5 -0.001662( 26) 6 0.002769( 43) 0 10 H 9 0.000025( 9) 8 -0.000040( 27) 5 0.000071( 44) 0 11 H 9 -0.000075( 10) 8 -0.000122( 28) 5 0.000414( 45) 0 12 H 8 -0.000010( 11) 5 0.000008( 29) 6 0.000028( 46) 0 13 H 4 0.000009( 12) 5 -0.000001( 30) 6 0.000087( 47) 0 14 H 3 0.000001( 13) 4 -0.000006( 31) 5 0.000010( 48) 0 15 H 2 -0.000011( 14) 1 -0.000002( 32) 6 0.000095( 49) 0 16 H 1 -0.000009( 15) 2 0.000024( 33) 3 -0.000073( 50) 0 17 H 9 -0.000125( 16) 2 -0.000247( 34) 3 0.000544( 51) 0 18 B 8 0.000195( 17) 2 -0.000946( 35) 3 -0.001780( 52) 0 19 H 18 0.000039( 18) 1 -0.000057( 36) 2 -0.000148( 53) 0 20 H 18 0.000014( 19) 19 -0.000058( 37) 1 0.000004( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003919585 RMS 0.000979063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Point Number: 117 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 4.58018 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319101 -0.095262 -0.265736 2 6 0 -2.330421 -0.095644 1.124509 3 6 0 -1.121752 -0.074484 1.813492 4 6 0 0.082884 -0.043474 1.119794 5 6 0 0.111433 -0.039238 -0.278386 6 6 0 -1.111125 -0.072353 -0.955586 7 1 0 -1.116140 -0.075090 -2.040629 8 6 0 1.395489 0.054344 -1.063801 9 6 0 2.587237 -0.834614 -0.532259 10 1 0 2.991468 -1.451694 -1.332162 11 1 0 2.254658 -1.462582 0.292982 12 1 0 1.203774 -0.218109 -2.100888 13 1 0 1.011061 -0.007662 1.679208 14 1 0 -1.115589 -0.075928 2.897466 15 1 0 -3.268916 -0.114731 1.665449 16 1 0 -3.252017 -0.116416 -0.817242 17 1 0 3.434787 -0.246033 -0.137848 18 5 0 2.267937 1.327578 -0.907461 19 1 0 2.266602 1.924713 0.123668 20 1 0 3.027972 1.638130 -1.771753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390292 0.000000 3 C 2.399431 1.391412 0.000000 4 C 2.773430 2.413874 1.390441 0.000000 5 C 2.431213 2.816727 2.428568 1.398478 0.000000 6 C 1.391267 2.411229 2.769100 2.394514 1.397979 7 H 2.144241 3.390133 3.854125 3.380375 2.147957 8 C 3.802298 4.323610 3.825169 2.549625 1.508122 9 C 4.968886 5.241595 4.453868 3.102735 2.612791 10 H 5.583845 6.016362 5.358211 4.056480 3.376400 11 H 4.806351 4.856224 3.954607 2.722883 2.635485 12 H 3.974107 4.786306 4.555335 3.414629 2.132303 13 H 3.857521 3.388353 2.138081 1.084315 2.154646 14 H 3.384474 2.149321 1.083992 2.144180 3.404844 15 H 2.152209 1.083399 2.152638 3.396672 3.900123 16 H 1.083945 2.149458 3.385344 3.857330 3.407216 17 H 5.757284 5.903709 4.959758 3.585797 3.332745 18 B 4.845329 5.224879 4.567204 3.280854 2.629530 19 H 5.025993 5.120171 4.281733 3.103973 2.943383 20 H 5.819273 6.332985 5.745193 4.456724 3.681020 6 7 8 9 10 6 C 0.000000 7 H 1.085058 0.000000 8 C 2.512145 2.698003 0.000000 9 C 3.799754 4.070265 1.578939 0.000000 10 H 4.344613 4.389693 2.210728 1.088134 0.000000 11 H 3.849696 4.328181 2.209095 1.089024 1.784404 12 H 2.586836 2.325099 1.089281 2.180515 2.304023 13 H 3.383785 4.285640 2.770510 2.838796 3.882729 14 H 3.853057 4.938095 4.691920 5.103874 6.053957 15 H 3.395245 4.286145 5.406854 6.296243 7.068632 16 H 2.145810 2.461779 4.657173 5.890154 6.405405 17 H 4.622140 4.935659 2.259724 1.104685 1.754006 18 B 3.657894 3.834517 1.551365 2.217612 2.903140 19 H 4.069656 4.486238 2.380588 2.854283 3.747665 20 H 4.552363 4.492336 2.382137 2.800903 3.121152 11 12 13 14 15 11 H 0.000000 12 H 2.895459 0.000000 13 H 2.363250 3.790851 0.000000 14 H 4.479365 5.512096 2.451827 0.000000 15 H 5.848953 5.848157 4.281339 2.481167 0.000000 16 H 5.776524 4.638121 4.941450 4.285443 2.482750 17 H 1.748802 2.971822 3.038578 5.472475 6.943252 18 B 3.037471 2.223929 3.170718 5.281623 6.273505 19 H 3.391545 3.266487 2.780316 4.809961 6.097408 20 H 3.804676 2.623290 4.322695 6.473693 7.384964 16 17 18 19 20 16 H 0.000000 17 H 6.722479 0.000000 18 B 5.706413 2.104778 0.000000 19 H 5.958748 2.478947 1.191553 0.000000 20 H 6.589976 2.526898 1.192098 2.062629 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7048381 1.0886035 0.9617596 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.6181240180 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.95D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000092 -0.000130 -0.000005 Rot= 1.000000 -0.000028 0.000009 0.000018 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399400835 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16223625D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 5.82D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.31D-04 4.15D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.15D-06 1.17D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.95D-09 7.02D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.65D-12 2.39D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.73D-15 8.21D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 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 0.000133225 -0.000228052 -0.000037011 2 6 0.000105274 -0.000294624 -0.000039101 3 6 0.000076781 0.000077534 0.000006185 4 6 0.000085932 0.000394213 0.000041751 5 6 0.000104623 0.000329185 0.000040248 6 6 0.000146040 0.000111839 -0.000001188 7 1 0.000015734 0.000007444 -0.000000140 8 6 0.000183926 0.000114136 0.000111872 9 6 -0.000436411 -0.000766725 0.000071649 10 1 0.000028795 0.000040329 -0.000033367 11 1 -0.000126756 -0.000172356 -0.000132789 12 1 0.000005240 0.000013918 0.000008675 13 1 0.000006743 0.000047608 0.000003314 14 1 0.000002974 0.000006146 0.000000557 15 1 0.000008341 -0.000051252 -0.000005724 16 1 0.000012900 -0.000039908 -0.000004801 17 1 -0.000087347 -0.000133119 0.000167428 18 5 -0.000214220 0.000442180 -0.000158680 19 1 -0.000052149 0.000076294 -0.000035727 20 1 0.000000353 0.000025209 -0.000003150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766725 RMS 0.000170758 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000023( 1) 3 C 2 -0.000326( 2) 1 -0.001305( 20) 4 C 3 -0.000452( 3) 2 -0.002060( 21) 1 -0.003692( 38) 0 5 C 4 -0.000013( 4) 3 -0.001545( 22) 2 -0.002328( 39) 0 6 C 1 0.000113( 5) 2 -0.000287( 23) 3 -0.001880( 40) 0 7 H 6 -0.000000( 6) 1 0.000032( 24) 2 0.000013( 41) 0 8 C 5 -0.000580( 7) 6 -0.000184( 25) 1 -0.000943( 42) 0 9 C 8 -0.000124( 8) 5 -0.001560( 26) 6 0.002623( 43) 0 10 H 9 0.000026( 9) 8 -0.000034( 27) 5 0.000091( 44) 0 11 H 9 -0.000080( 10) 8 -0.000113( 28) 5 0.000409( 45) 0 12 H 8 -0.000010( 11) 5 0.000007( 29) 6 0.000026( 46) 0 13 H 4 0.000009( 12) 5 -0.000002( 30) 6 0.000084( 47) 0 14 H 3 0.000001( 13) 4 -0.000006( 31) 5 0.000011( 48) 0 15 H 2 -0.000010( 14) 1 -0.000001( 32) 6 0.000090( 49) 0 16 H 1 -0.000009( 15) 2 0.000022( 33) 3 -0.000071( 50) 0 17 H 9 -0.000122( 16) 2 -0.000268( 34) 3 0.000537( 51) 0 18 B 8 0.000185( 17) 2 -0.000866( 35) 3 -0.001639( 52) 0 19 H 18 0.000037( 18) 1 -0.000058( 36) 2 -0.000146( 53) 0 20 H 18 0.000012( 19) 19 -0.000049( 37) 1 0.000008( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003692215 RMS 0.000923043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Point Number: 118 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 4.61933 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.318669 -0.096017 -0.265852 2 6 0 -2.330076 -0.096606 1.124386 3 6 0 -1.121498 -0.074221 1.813514 4 6 0 0.083166 -0.042176 1.119927 5 6 0 0.111773 -0.038159 -0.278258 6 6 0 -1.110653 -0.071995 -0.955590 7 1 0 -1.115537 -0.074815 -2.040634 8 6 0 1.396084 0.054719 -1.063446 9 6 0 2.585793 -0.837094 -0.532062 10 1 0 2.992812 -1.450069 -1.333730 11 1 0 2.249458 -1.469803 0.288097 12 1 0 1.203971 -0.217570 -2.100552 13 1 0 1.011333 -0.005796 1.679331 14 1 0 -1.115466 -0.075673 2.897488 15 1 0 -3.268600 -0.116725 1.665240 16 1 0 -3.251527 -0.117987 -0.817424 17 1 0 3.431599 -0.250951 -0.130920 18 5 0 2.267187 1.329137 -0.908023 19 1 0 2.264560 1.927696 0.122296 20 1 0 3.028060 1.639050 -1.771846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390285 0.000000 3 C 2.399470 1.391423 0.000000 4 C 2.773462 2.413860 1.390433 0.000000 5 C 2.431162 2.816638 2.428532 1.398483 0.000000 6 C 1.391265 2.411203 2.769126 2.394549 1.397944 7 H 2.144254 3.390122 3.854152 3.380399 2.147929 8 C 3.802403 4.323631 3.825146 2.549561 1.508179 9 C 4.967274 5.240029 4.452831 3.102273 2.612181 10 H 5.584412 6.017253 5.359631 4.058157 3.377558 11 H 4.802284 4.853574 3.954478 2.724497 2.634400 12 H 3.973649 4.785848 4.555026 3.414447 2.132097 13 H 3.857563 3.388396 2.138143 1.084320 2.154626 14 H 3.384499 2.149327 1.083993 2.144194 3.404833 15 H 2.152188 1.083399 2.152635 3.396654 3.900035 16 H 1.083945 2.149454 3.385375 3.857363 3.407177 17 H 5.753937 5.898857 4.954064 3.580532 3.329901 18 B 4.844949 5.224774 4.567205 3.280706 2.629052 19 H 5.025143 5.119830 4.281738 3.103892 2.942706 20 H 5.819449 6.333268 5.745340 4.456599 3.680838 6 7 8 9 10 6 C 0.000000 7 H 1.085058 0.000000 8 C 2.512254 2.698132 0.000000 9 C 3.798482 4.068993 1.578958 0.000000 10 H 4.345170 4.389712 2.210652 1.088153 0.000000 11 H 3.845903 4.323445 2.208865 1.089083 1.784177 12 H 2.586429 2.324669 1.089329 2.180231 2.303698 13 H 3.383787 4.285613 2.770293 2.839056 3.884678 14 H 3.853083 4.938122 4.691896 5.103028 6.055586 15 H 3.395215 4.286133 5.406884 6.294520 7.069435 16 H 2.145820 2.461820 4.657321 5.888365 6.405684 17 H 4.619974 4.935026 2.259726 1.104475 1.754186 18 B 3.657218 3.833629 1.551489 2.221579 2.903747 19 H 4.068496 4.484793 2.380814 2.859272 3.749621 20 H 4.552241 4.492102 2.382284 2.804274 3.120232 11 12 13 14 15 11 H 0.000000 12 H 2.892538 0.000000 13 H 2.368924 3.790709 0.000000 14 H 4.480540 5.511835 2.451951 0.000000 15 H 5.846050 5.847670 4.281393 2.481150 0.000000 16 H 5.771518 4.637649 4.941492 4.285454 2.482723 17 H 1.748895 2.973700 3.032293 5.466058 6.938074 18 B 3.043860 2.223704 3.170744 5.281832 6.273527 19 H 3.401576 3.266200 2.780887 4.810380 6.097228 20 H 3.809797 2.623431 4.322422 6.473930 7.385407 16 17 18 19 20 16 H 0.000000 17 H 6.719608 0.000000 18 B 5.706013 2.111024 0.000000 19 H 5.957776 2.484472 1.191568 0.000000 20 H 6.590244 2.535268 1.192126 2.062528 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7016950 1.0887913 0.9621589 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.6105767451 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.95D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000091 -0.000127 -0.000005 Rot= 1.000000 -0.000029 0.000009 0.000018 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399420972 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16250660D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 5.84D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.31D-04 4.15D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.15D-06 1.17D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.95D-09 7.05D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.65D-12 2.39D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.71D-15 8.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 343 with 63 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 0.000124357 -0.000221546 -0.000032047 2 6 0.000100489 -0.000278737 -0.000033974 3 6 0.000074584 0.000079037 0.000006225 4 6 0.000081740 0.000378986 0.000037446 5 6 0.000097321 0.000314226 0.000035920 6 6 0.000135003 0.000101568 -0.000000670 7 1 0.000014412 0.000006365 -0.000000095 8 6 0.000172133 0.000108547 0.000102867 9 6 -0.000415764 -0.000722800 0.000066083 10 1 0.000035768 0.000049048 -0.000032466 11 1 -0.000122527 -0.000170007 -0.000137245 12 1 0.000004993 0.000012922 0.000007964 13 1 0.000006487 0.000045726 0.000002800 14 1 0.000003166 0.000006577 0.000000558 15 1 0.000008092 -0.000048518 -0.000005001 16 1 0.000012014 -0.000038669 -0.000004143 17 1 -0.000090984 -0.000127542 0.000169340 18 5 -0.000193823 0.000410394 -0.000147602 19 1 -0.000050577 0.000072738 -0.000034541 20 1 0.000003115 0.000021684 -0.000001417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722800 RMS 0.000161895 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000025( 1) 3 C 2 -0.000305( 2) 1 -0.001224( 20) 4 C 3 -0.000429( 3) 2 -0.001947( 21) 1 -0.003482( 38) 0 5 C 4 -0.000017( 4) 3 -0.001464( 22) 2 -0.002206( 39) 0 6 C 1 0.000110( 5) 2 -0.000256( 23) 3 -0.001814( 40) 0 7 H 6 -0.000000( 6) 1 0.000029( 24) 2 0.000011( 41) 0 8 C 5 -0.000545( 7) 6 -0.000153( 25) 1 -0.000851( 42) 0 9 C 8 -0.000125( 8) 5 -0.001468( 26) 6 0.002487( 43) 0 10 H 9 0.000026( 9) 8 -0.000027( 27) 5 0.000110( 44) 0 11 H 9 -0.000084( 10) 8 -0.000104( 28) 5 0.000406( 45) 0 12 H 8 -0.000009( 11) 5 0.000007( 29) 6 0.000024( 46) 0 13 H 4 0.000008( 12) 5 -0.000003( 30) 6 0.000081( 47) 0 14 H 3 0.000001( 13) 4 -0.000007( 31) 5 0.000012( 48) 0 15 H 2 -0.000010( 14) 1 -0.000000( 32) 6 0.000086( 49) 0 16 H 1 -0.000008( 15) 2 0.000020( 33) 3 -0.000068( 50) 0 17 H 9 -0.000119( 16) 2 -0.000288( 34) 3 0.000533( 51) 0 18 B 8 0.000176( 17) 2 -0.000793( 35) 3 -0.001512( 52) 0 19 H 18 0.000036( 18) 1 -0.000058( 36) 2 -0.000145( 53) 0 20 H 18 0.000010( 19) 19 -0.000041( 37) 1 0.000013( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003481855 RMS 0.000871720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Point Number: 119 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 4.65847 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.318254 -0.096771 -0.265954 2 6 0 -2.329736 -0.097542 1.124276 3 6 0 -1.121244 -0.073945 1.813536 4 6 0 0.083442 -0.040893 1.120049 5 6 0 0.112097 -0.037099 -0.278141 6 6 0 -1.110204 -0.071661 -0.955592 7 1 0 -1.114969 -0.074575 -2.040637 8 6 0 1.396659 0.055087 -1.063111 9 6 0 2.584374 -0.839497 -0.531878 10 1 0 2.994492 -1.448067 -1.335345 11 1 0 2.244249 -1.477181 0.282926 12 1 0 1.204163 -0.217055 -2.100233 13 1 0 1.011603 -0.003954 1.679438 14 1 0 -1.115332 -0.075394 2.897511 15 1 0 -3.268283 -0.118666 1.665054 16 1 0 -3.251057 -0.119553 -0.817584 17 1 0 3.428205 -0.255765 -0.123685 18 5 0 2.266487 1.330628 -0.908562 19 1 0 2.262517 1.930629 0.120929 20 1 0 3.028260 1.639859 -1.771873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390278 0.000000 3 C 2.399507 1.391434 0.000000 4 C 2.773494 2.413847 1.390426 0.000000 5 C 2.431114 2.816555 2.428498 1.398489 0.000000 6 C 1.391263 2.411178 2.769150 2.394582 1.397911 7 H 2.144267 3.390112 3.854178 3.380423 2.147903 8 C 3.802511 4.323654 3.825125 2.549497 1.508235 9 C 4.965693 5.238494 4.451813 3.101820 2.611585 10 H 5.585236 6.018394 5.361244 4.059964 3.378862 11 H 4.798253 4.851043 3.954539 2.726313 2.633383 12 H 3.973219 4.785415 4.554733 3.414274 2.131903 13 H 3.857604 3.388438 2.138204 1.084326 2.154605 14 H 3.384522 2.149332 1.083993 2.144207 3.404823 15 H 2.152168 1.083400 2.152632 3.396637 3.899953 16 H 1.083945 2.149451 3.385406 3.857395 3.407140 17 H 5.750418 5.893754 4.948067 3.574980 3.326897 18 B 4.844612 5.224689 4.567205 3.280551 2.628593 19 H 5.024290 5.119470 4.281714 3.103789 2.942025 20 H 5.819698 6.333591 5.745491 4.456466 3.680683 6 7 8 9 10 6 C 0.000000 7 H 1.085059 0.000000 8 C 2.512366 2.698267 0.000000 9 C 3.797237 4.067751 1.578973 0.000000 10 H 4.345944 4.389942 2.210578 1.088170 0.000000 11 H 3.842105 4.318634 2.208636 1.089143 1.783960 12 H 2.586047 2.324270 1.089375 2.179943 2.303415 13 H 3.383789 4.285586 2.770078 2.839306 3.886673 14 H 3.853108 4.938148 4.691871 5.102195 6.057389 15 H 3.395187 4.286122 5.406917 6.292829 7.070505 16 H 2.145831 2.461859 4.657472 5.886612 6.406240 17 H 4.617697 4.934366 2.259720 1.104272 1.754370 18 B 3.656593 3.832811 1.551610 2.225396 2.904012 19 H 4.067347 4.483372 2.381034 2.864149 3.751282 20 H 4.552197 4.491978 2.382429 2.807459 3.118811 11 12 13 14 15 11 H 0.000000 12 H 2.889489 0.000000 13 H 2.374881 3.790568 0.000000 14 H 4.481947 5.511586 2.452072 0.000000 15 H 5.843273 5.847208 4.281447 2.481133 0.000000 16 H 5.766512 4.637207 4.941533 4.285464 2.482697 17 H 1.748983 2.975669 3.025662 5.459294 6.932628 18 B 3.050235 2.223497 3.170740 5.282026 6.273566 19 H 3.411707 3.265919 2.781429 4.810759 6.097022 20 H 3.814815 2.623600 4.322103 6.474149 7.385887 16 17 18 19 20 16 H 0.000000 17 H 6.716591 0.000000 18 B 5.705664 2.117136 0.000000 19 H 5.956807 2.489776 1.191582 0.000000 20 H 6.590601 2.543594 1.192152 2.062428 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6986715 1.0889725 0.9625466 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.6034273816 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.94D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000089 -0.000124 -0.000004 Rot= 1.000000 -0.000030 0.000010 0.000017 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399440541 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16273332D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 5.85D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.31D-04 4.15D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.15D-06 1.17D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.95D-09 7.07D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.64D-12 2.39D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.74D-15 8.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 341 with 63 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 0.000116288 -0.000215035 -0.000027432 2 6 0.000096223 -0.000263309 -0.000029205 3 6 0.000072744 0.000080254 0.000006266 4 6 0.000078068 0.000364034 0.000033429 5 6 0.000090713 0.000299867 0.000031895 6 6 0.000124934 0.000091882 -0.000000206 7 1 0.000013199 0.000005350 -0.000000055 8 6 0.000161436 0.000103204 0.000094589 9 6 -0.000396510 -0.000682465 0.000061522 10 1 0.000042480 0.000057559 -0.000031337 11 1 -0.000118604 -0.000168021 -0.000141930 12 1 0.000004801 0.000011924 0.000007318 13 1 0.000006271 0.000043866 0.000002319 14 1 0.000003361 0.000006952 0.000000560 15 1 0.000007869 -0.000045866 -0.000004326 16 1 0.000011201 -0.000037442 -0.000003530 17 1 -0.000094798 -0.000122674 0.000171488 18 5 -0.000176043 0.000381888 -0.000138004 19 1 -0.000049276 0.000069587 -0.000033545 20 1 0.000005644 0.000018446 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682465 RMS 0.000153835 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000028( 1) 3 C 2 -0.000286( 2) 1 -0.001152( 20) 4 C 3 -0.000408( 3) 2 -0.001846( 21) 1 -0.003289( 38) 0 5 C 4 -0.000020( 4) 3 -0.001391( 22) 2 -0.002092( 39) 0 6 C 1 0.000108( 5) 2 -0.000228( 23) 3 -0.001754( 40) 0 7 H 6 -0.000000( 6) 1 0.000027( 24) 2 0.000010( 41) 0 8 C 5 -0.000513( 7) 6 -0.000124( 25) 1 -0.000765( 42) 0 9 C 8 -0.000125( 8) 5 -0.001384( 26) 6 0.002361( 43) 0 10 H 9 0.000027( 9) 8 -0.000021( 27) 5 0.000128( 44) 0 11 H 9 -0.000089( 10) 8 -0.000096( 28) 5 0.000403( 45) 0 12 H 8 -0.000008( 11) 5 0.000007( 29) 6 0.000022( 46) 0 13 H 4 0.000008( 12) 5 -0.000003( 30) 6 0.000077( 47) 0 14 H 3 0.000001( 13) 4 -0.000007( 31) 5 0.000012( 48) 0 15 H 2 -0.000009( 14) 1 0.000001( 32) 6 0.000081( 49) 0 16 H 1 -0.000008( 15) 2 0.000018( 33) 3 -0.000066( 50) 0 17 H 9 -0.000117( 16) 2 -0.000308( 34) 3 0.000529( 51) 0 18 B 8 0.000167( 17) 2 -0.000729( 35) 3 -0.001400( 52) 0 19 H 18 0.000034( 18) 1 -0.000059( 36) 2 -0.000144( 53) 0 20 H 18 0.000008( 19) 19 -0.000034( 37) 1 0.000017( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003289114 RMS 0.000825188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Point Number: 120 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 4.69762 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.317855 -0.097520 -0.266044 2 6 0 -2.329403 -0.098447 1.124180 3 6 0 -1.120989 -0.073659 1.813559 4 6 0 0.083713 -0.039630 1.120160 5 6 0 0.112408 -0.036062 -0.278035 6 6 0 -1.109778 -0.071352 -0.955592 7 1 0 -1.114437 -0.074370 -2.040638 8 6 0 1.397211 0.055445 -1.062796 9 6 0 2.582983 -0.841820 -0.531707 10 1 0 2.996506 -1.445690 -1.336995 11 1 0 2.239043 -1.484702 0.277474 12 1 0 1.204354 -0.216570 -2.099933 13 1 0 1.011871 -0.002145 1.679528 14 1 0 -1.115187 -0.075093 2.897535 15 1 0 -3.267967 -0.120545 1.664890 16 1 0 -3.250609 -0.121105 -0.817723 17 1 0 3.424606 -0.260473 -0.116152 18 5 0 2.265834 1.332052 -0.909080 19 1 0 2.260472 1.933511 0.119569 20 1 0 3.028567 1.640557 -1.771838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390272 0.000000 3 C 2.399542 1.391445 0.000000 4 C 2.773525 2.413836 1.390420 0.000000 5 C 2.431070 2.816477 2.428466 1.398494 0.000000 6 C 1.391263 2.411156 2.769174 2.394614 1.397880 7 H 2.144280 3.390103 3.854202 3.380446 2.147879 8 C 3.802621 4.323679 3.825103 2.549434 1.508291 9 C 4.964148 5.236993 4.450814 3.101374 2.611002 10 H 5.586317 6.019780 5.363043 4.061893 3.380306 11 H 4.794268 4.848640 3.954797 2.728332 2.632437 12 H 3.972817 4.785007 4.554455 3.414109 2.131722 13 H 3.857644 3.388480 2.138264 1.084331 2.154585 14 H 3.384545 2.149338 1.083993 2.144221 3.404814 15 H 2.152149 1.083401 2.152629 3.396621 3.899875 16 H 1.083945 2.149447 3.385436 3.857426 3.407107 17 H 5.746728 5.888404 4.941773 3.569146 3.323736 18 B 4.844314 5.224622 4.567205 3.280393 2.628155 19 H 5.023432 5.119087 4.281661 3.103667 2.941341 20 H 5.820014 6.333948 5.745644 4.456327 3.680555 6 7 8 9 10 6 C 0.000000 7 H 1.085060 0.000000 8 C 2.512482 2.698407 0.000000 9 C 3.796021 4.066542 1.578985 0.000000 10 H 4.346935 4.390386 2.210506 1.088186 0.000000 11 H 3.838309 4.313758 2.208406 1.089204 1.783755 12 H 2.585693 2.323903 1.089421 2.179653 2.303176 13 H 3.383791 4.285561 2.769863 2.839543 3.888703 14 H 3.853133 4.938173 4.691844 5.101375 6.059356 15 H 3.395162 4.286112 5.406951 6.291175 7.071841 16 H 2.145842 2.461897 4.657624 5.884898 6.407075 17 H 4.615308 4.933679 2.259706 1.104075 1.754556 18 B 3.656017 3.832059 1.551728 2.229061 2.903936 19 H 4.066206 4.481974 2.381247 2.868908 3.752642 20 H 4.552229 4.491960 2.382571 2.810457 3.116896 11 12 13 14 15 11 H 0.000000 12 H 2.886313 0.000000 13 H 2.381109 3.790429 0.000000 14 H 4.483590 5.511349 2.452191 0.000000 15 H 5.840634 5.846773 4.281500 2.481117 0.000000 16 H 5.761522 4.636795 4.941573 4.285474 2.482674 17 H 1.749068 2.977723 3.018690 5.452192 6.926920 18 B 3.056588 2.223308 3.170709 5.282204 6.273620 19 H 3.421925 3.265642 2.781949 4.811098 6.096786 20 H 3.819722 2.623799 4.321743 6.474350 7.386401 16 17 18 19 20 16 H 0.000000 17 H 6.713428 0.000000 18 B 5.705361 2.123116 0.000000 19 H 5.955835 2.494862 1.191596 0.000000 20 H 6.591042 2.551874 1.192178 2.062332 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6957688 1.0891472 0.9629225 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5966775822 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.94D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000087 -0.000120 -0.000004 Rot= 1.000000 -0.000031 0.000010 0.000016 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399459646 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16291029D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 5.86D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.31D-04 4.15D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.17D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.95D-09 7.10D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.63D-12 2.40D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.73D-15 8.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 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 0.000109020 -0.000208535 -0.000023169 2 6 0.000092464 -0.000248437 -0.000024797 3 6 0.000071245 0.000081193 0.000006311 4 6 0.000074901 0.000349454 0.000029715 5 6 0.000084811 0.000286162 0.000028187 6 6 0.000115842 0.000082850 0.000000211 7 1 0.000012098 0.000004410 -0.000000019 8 6 0.000151880 0.000098073 0.000087069 9 6 -0.000378697 -0.000645776 0.000057937 10 1 0.000048932 0.000065843 -0.000029995 11 1 -0.000114993 -0.000166409 -0.000146822 12 1 0.000004667 0.000010924 0.000006739 13 1 0.000006094 0.000042039 0.000001872 14 1 0.000003557 0.000007274 0.000000562 15 1 0.000007673 -0.000043313 -0.000003700 16 1 0.000010461 -0.000036231 -0.000002963 17 1 -0.000098776 -0.000118512 0.000173870 18 5 -0.000160851 0.000356637 -0.000129904 19 1 -0.000048250 0.000066844 -0.000032747 20 1 0.000007923 0.000015509 0.000001644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645776 RMS 0.000146583 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000031( 1) 3 C 2 -0.000269( 2) 1 -0.001088( 20) 4 C 3 -0.000390( 3) 2 -0.001757( 21) 1 -0.003114( 38) 0 5 C 4 -0.000024( 4) 3 -0.001328( 22) 2 -0.001987( 39) 0 6 C 1 0.000106( 5) 2 -0.000202( 23) 3 -0.001701( 40) 0 7 H 6 -0.000000( 6) 1 0.000025( 24) 2 0.000008( 41) 0 8 C 5 -0.000485( 7) 6 -0.000096( 25) 1 -0.000683( 42) 0 9 C 8 -0.000125( 8) 5 -0.001309( 26) 6 0.002246( 43) 0 10 H 9 0.000027( 9) 8 -0.000015( 27) 5 0.000146( 44) 0 11 H 9 -0.000094( 10) 8 -0.000088( 28) 5 0.000401( 45) 0 12 H 8 -0.000008( 11) 5 0.000007( 29) 6 0.000020( 46) 0 13 H 4 0.000007( 12) 5 -0.000004( 30) 6 0.000074( 47) 0 14 H 3 0.000001( 13) 4 -0.000007( 31) 5 0.000013( 48) 0 15 H 2 -0.000009( 14) 1 0.000002( 32) 6 0.000076( 49) 0 16 H 1 -0.000008( 15) 2 0.000016( 33) 3 -0.000064( 50) 0 17 H 9 -0.000116( 16) 2 -0.000328( 34) 3 0.000527( 51) 0 18 B 8 0.000159( 17) 2 -0.000672( 35) 3 -0.001302( 52) 0 19 H 18 0.000033( 18) 1 -0.000059( 36) 2 -0.000144( 53) 0 20 H 18 0.000006( 19) 19 -0.000027( 37) 1 0.000021( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003114464 RMS 0.000783502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Point Number: 121 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 4.73676 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.317473 -0.098261 -0.266120 2 6 0 -2.329075 -0.099317 1.124098 3 6 0 -1.120735 -0.073365 1.813582 4 6 0 0.083979 -0.038395 1.120261 5 6 0 0.112705 -0.035054 -0.277940 6 6 0 -1.109374 -0.071068 -0.955591 7 1 0 -1.113938 -0.074200 -2.040638 8 6 0 1.397742 0.055791 -1.062500 9 6 0 2.581623 -0.844060 -0.531545 10 1 0 2.998851 -1.442944 -1.338664 11 1 0 2.233855 -1.492349 0.271746 12 1 0 1.204544 -0.216118 -2.099649 13 1 0 1.012138 -0.000379 1.679601 14 1 0 -1.115030 -0.074775 2.897559 15 1 0 -3.267651 -0.122352 1.664748 16 1 0 -3.250181 -0.122636 -0.817842 17 1 0 3.420806 -0.265073 -0.108338 18 5 0 2.265222 1.333410 -0.909580 19 1 0 2.258425 1.936341 0.118213 20 1 0 3.028973 1.641151 -1.771745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390266 0.000000 3 C 2.399576 1.391456 0.000000 4 C 2.773555 2.413826 1.390415 0.000000 5 C 2.431029 2.816404 2.428437 1.398499 0.000000 6 C 1.391263 2.411135 2.769197 2.394644 1.397851 7 H 2.144293 3.390095 3.854226 3.380469 2.147858 8 C 3.802733 4.323706 3.825082 2.549370 1.508346 9 C 4.962642 5.235528 4.449837 3.100933 2.610433 10 H 5.587650 6.021406 5.365016 4.063933 3.381883 11 H 4.790342 4.846378 3.955256 2.730554 2.631566 12 H 3.972446 4.784626 4.554193 3.413952 2.131553 13 H 3.857683 3.388521 2.138322 1.084336 2.154564 14 H 3.384566 2.149343 1.083993 2.144234 3.404806 15 H 2.152131 1.083401 2.152627 3.396607 3.899803 16 H 1.083945 2.149444 3.385464 3.857456 3.407076 17 H 5.742871 5.882815 4.935192 3.563039 3.320423 18 B 4.844050 5.224569 4.567201 3.280232 2.627735 19 H 5.022566 5.118679 4.281579 3.103530 2.940655 20 H 5.820391 6.334336 5.745799 4.456182 3.680453 6 7 8 9 10 6 C 0.000000 7 H 1.085061 0.000000 8 C 2.512600 2.698553 0.000000 9 C 3.794838 4.065368 1.578993 0.000000 10 H 4.348138 4.391044 2.210435 1.088202 0.000000 11 H 3.834525 4.308827 2.208175 1.089265 1.783559 12 H 2.585368 2.323571 1.089466 2.179359 2.302984 13 H 3.383792 4.285537 2.769651 2.839762 3.890752 14 H 3.853156 4.938198 4.691817 5.100569 6.061477 15 H 3.395138 4.286103 5.406987 6.289561 7.073436 16 H 2.145854 2.461932 4.657777 5.883227 6.408188 17 H 4.612809 4.932963 2.259683 1.103883 1.754744 18 B 3.655486 3.831369 1.551843 2.232576 2.903526 19 H 4.065074 4.480597 2.381455 2.873547 3.753704 20 H 4.552331 4.492042 2.382710 2.813271 3.114500 11 12 13 14 15 11 H 0.000000 12 H 2.883012 0.000000 13 H 2.387598 3.790289 0.000000 14 H 4.485470 5.511124 2.452305 0.000000 15 H 5.838143 5.846367 4.281553 2.481102 0.000000 16 H 5.756559 4.636415 4.941612 4.285483 2.482651 17 H 1.749148 2.979855 3.011390 5.444763 6.920958 18 B 3.062912 2.223137 3.170658 5.282367 6.273683 19 H 3.432214 3.265372 2.782454 4.811399 6.096517 20 H 3.824512 2.624026 4.321346 6.474532 7.386941 16 17 18 19 20 16 H 0.000000 17 H 6.710124 0.000000 18 B 5.705100 2.128970 0.000000 19 H 5.954858 2.499736 1.191608 0.000000 20 H 6.591559 2.560108 1.192203 2.062237 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6929860 1.0893156 0.9632864 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5903195684 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.94D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000085 -0.000117 -0.000003 Rot= 1.000000 -0.000033 0.000011 0.000016 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399478385 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16303098D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 5.87D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.31D-04 4.15D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.17D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.95D-09 7.12D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.62D-12 2.40D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.70D-15 8.24D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 343 with 63 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 0.000102549 -0.000202064 -0.000019260 2 6 0.000089196 -0.000234200 -0.000020754 3 6 0.000070067 0.000081865 0.000006363 4 6 0.000072219 0.000335330 0.000026314 5 6 0.000079619 0.000273159 0.000024807 6 6 0.000107729 0.000074525 0.000000586 7 1 0.000011106 0.000003551 0.000000014 8 6 0.000143496 0.000093130 0.000080333 9 6 -0.000362366 -0.000612749 0.000055289 10 1 0.000055124 0.000073881 -0.000028462 11 1 -0.000111698 -0.000165179 -0.000151896 12 1 0.000004593 0.000009925 0.000006228 13 1 0.000005953 0.000040257 0.000001461 14 1 0.000003753 0.000007542 0.000000564 15 1 0.000007503 -0.000040873 -0.000003125 16 1 0.000009796 -0.000035038 -0.000002443 17 1 -0.000102896 -0.000115043 0.000176482 18 5 -0.000148190 0.000334590 -0.000123303 19 1 -0.000047496 0.000064512 -0.000032148 20 1 0.000009943 0.000012881 0.000002949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612749 RMS 0.000140135 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000033( 1) 3 C 2 -0.000255( 2) 1 -0.001031( 20) 4 C 3 -0.000374( 3) 2 -0.001679( 21) 1 -0.002958( 38) 0 5 C 4 -0.000028( 4) 3 -0.001273( 22) 2 -0.001892( 39) 0 6 C 1 0.000105( 5) 2 -0.000178( 23) 3 -0.001655( 40) 0 7 H 6 -0.000000( 6) 1 0.000023( 24) 2 0.000006( 41) 0 8 C 5 -0.000460( 7) 6 -0.000070( 25) 1 -0.000607( 42) 0 9 C 8 -0.000125( 8) 5 -0.001243( 26) 6 0.002141( 43) 0 10 H 9 0.000027( 9) 8 -0.000008( 27) 5 0.000163( 44) 0 11 H 9 -0.000099( 10) 8 -0.000080( 28) 5 0.000400( 45) 0 12 H 8 -0.000007( 11) 5 0.000007( 29) 6 0.000018( 46) 0 13 H 4 0.000007( 12) 5 -0.000004( 30) 6 0.000071( 47) 0 14 H 3 0.000001( 13) 4 -0.000008( 31) 5 0.000013( 48) 0 15 H 2 -0.000008( 14) 1 0.000003( 32) 6 0.000072( 49) 0 16 H 1 -0.000007( 15) 2 0.000015( 33) 3 -0.000062( 50) 0 17 H 9 -0.000115( 16) 2 -0.000347( 34) 3 0.000526( 51) 0 18 B 8 0.000151( 17) 2 -0.000623( 35) 3 -0.001219( 52) 0 19 H 18 0.000032( 18) 1 -0.000060( 36) 2 -0.000144( 53) 0 20 H 18 0.000005( 19) 19 -0.000021( 37) 1 0.000024( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002958197 RMS 0.000746670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Point Number: 122 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 4.77591 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.317109 -0.098989 -0.266183 2 6 0 -2.328754 -0.100149 1.124028 3 6 0 -1.120480 -0.073064 1.813606 4 6 0 0.084240 -0.037193 1.120351 5 6 0 0.112988 -0.034078 -0.277855 6 6 0 -1.108993 -0.070810 -0.955588 7 1 0 -1.113474 -0.074063 -2.040637 8 6 0 1.398253 0.056125 -1.062223 9 6 0 2.580298 -0.846215 -0.531391 10 1 0 3.001516 -1.439841 -1.340340 11 1 0 2.228698 -1.500103 0.265755 12 1 0 1.204735 -0.215703 -2.099381 13 1 0 1.012403 0.001337 1.679658 14 1 0 -1.114863 -0.074441 2.897584 15 1 0 -3.267338 -0.124083 1.664627 16 1 0 -3.249775 -0.124138 -0.817941 17 1 0 3.416811 -0.269570 -0.100262 18 5 0 2.264647 1.334706 -0.910063 19 1 0 2.256375 1.939121 0.116860 20 1 0 3.029467 1.641647 -1.771599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390261 0.000000 3 C 2.399607 1.391466 0.000000 4 C 2.773584 2.413818 1.390410 0.000000 5 C 2.430992 2.816336 2.428409 1.398505 0.000000 6 C 1.391264 2.411116 2.769219 2.394673 1.397824 7 H 2.144305 3.390087 3.854249 3.380491 2.147838 8 C 3.802847 4.323736 3.825062 2.549307 1.508401 9 C 4.961177 5.234102 4.448880 3.100496 2.609878 10 H 5.589227 6.023260 5.367150 4.066069 3.383583 11 H 4.786485 4.844262 3.955917 2.732973 2.630774 12 H 3.972104 4.784272 4.553947 3.413802 2.131397 13 H 3.857721 3.388562 2.138380 1.084342 2.154544 14 H 3.384586 2.149347 1.083993 2.144246 3.404799 15 H 2.152114 1.083402 2.152625 3.396595 3.899736 16 H 1.083944 2.149441 3.385490 3.857485 3.407049 17 H 5.738855 5.876998 4.928338 3.556673 3.316962 18 B 4.843815 5.224526 4.567196 3.280071 2.627335 19 H 5.021689 5.118244 4.281470 3.103383 2.939969 20 H 5.820821 6.334749 5.745954 4.456034 3.680377 6 7 8 9 10 6 C 0.000000 7 H 1.085063 0.000000 8 C 2.512721 2.698705 0.000000 9 C 3.793688 4.064233 1.578997 0.000000 10 H 4.349548 4.391913 2.210366 1.088216 0.000000 11 H 3.830763 4.303852 2.207943 1.089327 1.783373 12 H 2.585071 2.323274 1.089511 2.179062 2.302842 13 H 3.383793 4.285514 2.769440 2.839961 3.892808 14 H 3.853179 4.938221 4.691788 5.099776 6.063735 15 H 3.395117 4.286095 5.407025 6.287990 7.075279 16 H 2.145865 2.461966 4.657932 5.881604 6.409572 17 H 4.610205 4.932216 2.259652 1.103696 1.754936 18 B 3.654996 3.830735 1.551954 2.235944 2.902796 19 H 4.063947 4.479239 2.381656 2.878064 3.754471 20 H 4.552498 4.492216 2.382846 2.815906 3.111645 11 12 13 14 15 11 H 0.000000 12 H 2.879592 0.000000 13 H 2.394331 3.790150 0.000000 14 H 4.487587 5.510911 2.452416 0.000000 15 H 5.835811 5.845988 4.281604 2.481088 0.000000 16 H 5.751639 4.636068 4.941650 4.285492 2.482630 17 H 1.749226 2.982056 3.003778 5.437023 6.914756 18 B 3.069199 2.222984 3.170591 5.282514 6.273751 19 H 3.442557 3.265109 2.782951 4.811663 6.096211 20 H 3.829182 2.624279 4.320919 6.474697 7.387503 16 17 18 19 20 16 H 0.000000 17 H 6.706682 0.000000 18 B 5.704872 2.134704 0.000000 19 H 5.953871 2.504410 1.191619 0.000000 20 H 6.592143 2.568297 1.192228 2.062144 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6903198 1.0894780 0.9636384 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5843361967 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.93D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000082 -0.000113 -0.000003 Rot= 1.000000 -0.000034 0.000011 0.000015 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399496856 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16308873D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 5.88D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.31D-04 4.16D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.17D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.94D-09 7.15D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.61D-12 2.40D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.71D-15 8.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 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 0.000096850 -0.000195636 -0.000015618 2 6 0.000086452 -0.000220659 -0.000017025 3 6 0.000069181 0.000082289 0.000006366 4 6 0.000069887 0.000321742 0.000023382 5 6 0.000075226 0.000260893 0.000021760 6 6 0.000100485 0.000066917 0.000000914 7 1 0.000010227 0.000002775 -0.000000020 8 6 0.000136359 0.000088365 0.000074415 9 6 -0.000347509 -0.000583367 0.000053545 10 1 0.000061057 0.000081660 -0.000026758 11 1 -0.000108725 -0.000164329 -0.000157133 12 1 0.000004564 0.000008919 0.000005734 13 1 0.000005838 0.000038530 0.000001072 14 1 0.000003949 0.000007758 0.000000504 15 1 0.000007385 -0.000038556 -0.000002625 16 1 0.000009193 -0.000033868 -0.000001987 17 1 -0.000107153 -0.000112247 0.000179313 18 5 -0.000137963 0.000315675 -0.000118179 19 1 -0.000046999 0.000062574 -0.000031747 20 1 0.000011697 0.000010566 0.000004085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583367 RMS 0.000134480 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000036( 1) 3 C 2 -0.000242( 2) 1 -0.000982( 20) 4 C 3 -0.000361( 3) 2 -0.001612( 21) 1 -0.002820( 38) 0 5 C 4 -0.000031( 4) 3 -0.001226( 22) 2 -0.001807( 39) 0 6 C 1 0.000105( 5) 2 -0.000155( 23) 3 -0.001616( 40) 0 7 H 6 -0.000000( 6) 1 0.000021( 24) 2 0.000005( 41) 0 8 C 5 -0.000438( 7) 6 -0.000045( 25) 1 -0.000535( 42) 0 9 C 8 -0.000125( 8) 5 -0.001185( 26) 6 0.002048( 43) 0 10 H 9 0.000027( 9) 8 -0.000002( 27) 5 0.000180( 44) 0 11 H 9 -0.000104( 10) 8 -0.000073( 28) 5 0.000400( 45) 0 12 H 8 -0.000006( 11) 5 0.000007( 29) 6 0.000017( 46) 0 13 H 4 0.000007( 12) 5 -0.000005( 30) 6 0.000068( 47) 0 14 H 3 0.000001( 13) 4 -0.000008( 31) 5 0.000014( 48) 0 15 H 2 -0.000008( 14) 1 0.000003( 32) 6 0.000068( 49) 0 16 H 1 -0.000007( 15) 2 0.000013( 33) 3 -0.000060( 50) 0 17 H 9 -0.000115( 16) 2 -0.000366( 34) 3 0.000527( 51) 0 18 B 8 0.000144( 17) 2 -0.000581( 35) 3 -0.001149( 52) 0 19 H 18 0.000031( 18) 1 -0.000061( 36) 2 -0.000145( 53) 0 20 H 18 0.000003( 19) 19 -0.000016( 37) 1 0.000027( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002820279 RMS 0.000714562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Point Number: 123 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 4.81505 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.316760 -0.099700 -0.266235 2 6 0 -2.328439 -0.100941 1.123971 3 6 0 -1.120226 -0.072760 1.813630 4 6 0 0.084495 -0.036028 1.120431 5 6 0 0.113259 -0.033135 -0.277779 6 6 0 -1.108633 -0.070575 -0.955585 7 1 0 -1.113041 -0.073957 -2.040634 8 6 0 1.398744 0.056445 -1.061964 9 6 0 2.579009 -0.848286 -0.531241 10 1 0 3.004484 -1.436401 -1.342005 11 1 0 2.223585 -1.507945 0.259513 12 1 0 1.204928 -0.215327 -2.099128 13 1 0 1.012667 0.002994 1.679701 14 1 0 -1.114685 -0.074095 2.897609 15 1 0 -3.267026 -0.125731 1.664527 16 1 0 -3.249389 -0.125604 -0.818021 17 1 0 3.412630 -0.273967 -0.091949 18 5 0 2.264103 1.335944 -0.910533 19 1 0 2.254319 1.941853 0.115508 20 1 0 3.030039 1.642053 -1.771406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390255 0.000000 3 C 2.399637 1.391476 0.000000 4 C 2.773612 2.413810 1.390405 0.000000 5 C 2.430958 2.816273 2.428384 1.398510 0.000000 6 C 1.391266 2.411099 2.769240 2.394700 1.397799 7 H 2.144317 3.390081 3.854272 3.380513 2.147821 8 C 3.802964 4.323769 3.825042 2.549245 1.508456 9 C 4.959755 5.232715 4.447944 3.100062 2.609337 10 H 5.591036 6.025326 5.369430 4.068288 3.385396 11 H 4.782708 4.842300 3.956780 2.735585 2.630061 12 H 3.971794 4.783945 4.553717 3.413660 2.131254 13 H 3.857758 3.388603 2.138435 1.084347 2.154523 14 H 3.384605 2.149352 1.083994 2.144258 3.404793 15 H 2.152098 1.083402 2.152624 3.396584 3.899674 16 H 1.083944 2.149439 3.385516 3.857512 3.407024 17 H 5.734688 5.870969 4.921229 3.550065 3.313363 18 B 4.843604 5.224490 4.567187 3.279911 2.626954 19 H 5.020800 5.117781 4.281336 3.103228 2.939284 20 H 5.821297 6.335182 5.746109 4.455885 3.680323 6 7 8 9 10 6 C 0.000000 7 H 1.085064 0.000000 8 C 2.512845 2.698863 0.000000 9 C 3.792573 4.063138 1.578997 0.000000 10 H 4.351153 4.392988 2.210297 1.088230 0.000000 11 H 3.827032 4.298845 2.207710 1.089389 1.783194 12 H 2.584803 2.323012 1.089556 2.178762 2.302750 13 H 3.383793 4.285493 2.769231 2.840136 3.894856 14 H 3.853200 4.938244 4.691757 5.098997 6.066116 15 H 3.395098 4.286088 5.407065 6.286463 7.077353 16 H 2.145877 2.461998 4.658088 5.880029 6.411214 17 H 4.607499 4.931437 2.259610 1.103514 1.755129 18 B 3.654542 3.830150 1.552062 2.239172 2.901763 19 H 4.062826 4.477896 2.381851 2.882462 3.754955 20 H 4.552721 4.492470 2.382978 2.818373 3.108363 11 12 13 14 15 11 H 0.000000 12 H 2.876058 0.000000 13 H 2.401290 3.790010 0.000000 14 H 4.489936 5.510710 2.452523 0.000000 15 H 5.833643 5.845639 4.281655 2.481074 0.000000 16 H 5.746772 4.635755 4.941687 4.285501 2.482610 17 H 1.749301 2.984318 2.995876 5.428995 6.908327 18 B 3.075444 2.222847 3.170514 5.282648 6.273820 19 H 3.452939 3.264852 2.783447 4.811894 6.095869 20 H 3.833731 2.624556 4.320468 6.474844 7.388080 16 17 18 19 20 16 H 0.000000 17 H 6.703110 0.000000 18 B 5.704671 2.140329 0.000000 19 H 5.952870 2.508900 1.191630 0.000000 20 H 6.592781 2.576448 1.192251 2.062054 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6877644 1.0896349 0.9639790 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5786988720 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.93D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000080 -0.000109 -0.000002 Rot= 1.000000 -0.000035 0.000012 0.000014 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399515149 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16307651D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 5.89D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.32D-04 4.16D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.17D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.94D-09 7.18D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.59D-12 2.40D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.69D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 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 0.000091939 -0.000189289 -0.000012492 2 6 0.000084044 -0.000207851 -0.000013749 3 6 0.000068576 0.000082468 0.000006499 4 6 0.000068212 0.000308723 0.000020481 5 6 0.000071340 0.000249382 0.000019052 6 6 0.000094391 0.000060095 0.000001240 7 1 0.000009449 0.000002083 0.000000071 8 6 0.000130283 0.000083738 0.000069255 9 6 -0.000334242 -0.000557524 0.000052618 10 1 0.000066759 0.000089138 -0.000024921 11 1 -0.000106064 -0.000163876 -0.000162485 12 1 0.000004627 0.000007941 0.000005415 13 1 0.000005764 0.000036864 0.000000754 14 1 0.000004135 0.000007925 0.000000573 15 1 0.000007233 -0.000036370 -0.000002126 16 1 0.000008684 -0.000032723 -0.000001546 17 1 -0.000111483 -0.000110090 0.000182368 18 5 -0.000130064 0.000299751 -0.000114519 19 1 -0.000046764 0.000061045 -0.000031546 20 1 0.000013182 0.000008570 0.000005057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557524 RMS 0.000129595 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000039( 1) 3 C 2 -0.000231( 2) 1 -0.000942( 20) 4 C 3 -0.000350( 3) 2 -0.001558( 21) 1 -0.002701( 38) 0 5 C 4 -0.000034( 4) 3 -0.001188( 22) 2 -0.001732( 39) 0 6 C 1 0.000105( 5) 2 -0.000136( 23) 3 -0.001584( 40) 0 7 H 6 -0.000000( 6) 1 0.000019( 24) 2 0.000004( 41) 0 8 C 5 -0.000420( 7) 6 -0.000022( 25) 1 -0.000470( 42) 0 9 C 8 -0.000124( 8) 5 -0.001136( 26) 6 0.001965( 43) 0 10 H 9 0.000027( 9) 8 0.000005( 27) 5 0.000196( 44) 0 11 H 9 -0.000109( 10) 8 -0.000066( 28) 5 0.000400( 45) 0 12 H 8 -0.000006( 11) 5 0.000007( 29) 6 0.000015( 46) 0 13 H 4 0.000006( 12) 5 -0.000005( 30) 6 0.000065( 47) 0 14 H 3 0.000001( 13) 4 -0.000008( 31) 5 0.000014( 48) 0 15 H 2 -0.000008( 14) 1 0.000004( 32) 6 0.000064( 49) 0 16 H 1 -0.000007( 15) 2 0.000012( 33) 3 -0.000058( 50) 0 17 H 9 -0.000115( 16) 2 -0.000385( 34) 3 0.000528( 51) 0 18 B 8 0.000137( 17) 2 -0.000545( 35) 3 -0.001094( 52) 0 19 H 18 0.000030( 18) 1 -0.000062( 36) 2 -0.000146( 53) 0 20 H 18 0.000002( 19) 19 -0.000011( 37) 1 0.000029( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002700849 RMS 0.000687288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Point Number: 124 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 4.85419 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.316426 -0.100391 -0.266276 2 6 0 -2.328131 -0.101690 1.123925 3 6 0 -1.119972 -0.072453 1.813655 4 6 0 0.084746 -0.034905 1.120502 5 6 0 0.113519 -0.032230 -0.277713 6 6 0 -1.108292 -0.070363 -0.955580 7 1 0 -1.112638 -0.073879 -2.040631 8 6 0 1.399217 0.056750 -1.061722 9 6 0 2.577758 -0.850276 -0.531095 10 1 0 3.007736 -1.432644 -1.343646 11 1 0 2.218527 -1.515855 0.253037 12 1 0 1.205126 -0.214993 -2.098888 13 1 0 1.012929 0.004588 1.679730 14 1 0 -1.114499 -0.073741 2.897634 15 1 0 -3.266717 -0.127294 1.664446 16 1 0 -3.249022 -0.127027 -0.818083 17 1 0 3.408272 -0.278272 -0.083424 18 5 0 2.263583 1.337130 -0.910994 19 1 0 2.252258 1.944540 0.114154 20 1 0 3.030674 1.642381 -1.771175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390250 0.000000 3 C 2.399666 1.391485 0.000000 4 C 2.773639 2.413804 1.390402 0.000000 5 C 2.430928 2.816215 2.428362 1.398514 0.000000 6 C 1.391269 2.411084 2.769260 2.394726 1.397776 7 H 2.144328 3.390075 3.854293 3.380534 2.147806 8 C 3.803082 4.323804 3.825023 2.549184 1.508511 9 C 4.958376 5.231368 4.447029 3.099631 2.608807 10 H 5.593061 6.027588 5.371838 4.070574 3.387310 11 H 4.779019 4.840496 3.957842 2.738381 2.629429 12 H 3.971514 4.783645 4.553503 3.413525 2.131123 13 H 3.857793 3.388642 2.138489 1.084351 2.154502 14 H 3.384623 2.149356 1.083994 2.144270 3.404788 15 H 2.152083 1.083403 2.152623 3.396574 3.899617 16 H 1.083944 2.149436 3.385540 3.857539 3.407002 17 H 5.730379 5.864741 4.913885 3.543232 3.309635 18 B 4.843410 5.224456 4.567175 3.279754 2.626589 19 H 5.019895 5.117290 4.281180 3.103070 2.938603 20 H 5.821808 6.335627 5.746262 4.455735 3.680291 6 7 8 9 10 6 C 0.000000 7 H 1.085065 0.000000 8 C 2.512971 2.699026 0.000000 9 C 3.791492 4.062082 1.578993 0.000000 10 H 4.352941 4.394259 2.210228 1.088243 0.000000 11 H 3.823339 4.293817 2.207475 1.089451 1.783024 12 H 2.584564 2.322786 1.089600 2.178458 2.302709 13 H 3.383792 4.285472 2.769024 2.840286 3.896882 14 H 3.853221 4.938265 4.691726 5.098230 6.068599 15 H 3.395080 4.286082 5.407106 6.284981 7.079641 16 H 2.145889 2.462028 4.658246 5.878504 6.413102 17 H 4.604697 4.930624 2.259559 1.103337 1.755324 18 B 3.654117 3.829608 1.552167 2.242270 2.900448 19 H 4.061707 4.476566 2.382041 2.886745 3.755170 20 H 4.552991 4.492792 2.383108 2.820687 3.104688 11 12 13 14 15 11 H 0.000000 12 H 2.872416 0.000000 13 H 2.408457 3.789869 0.000000 14 H 4.492510 5.510521 2.452626 0.000000 15 H 5.831644 5.845318 4.281704 2.481061 0.000000 16 H 5.741971 4.635475 4.941722 4.285509 2.482592 17 H 1.749374 2.986629 2.987706 5.420701 6.901689 18 B 3.081643 2.222726 3.170435 5.282769 6.273886 19 H 3.463346 3.264602 2.783950 4.812096 6.095489 20 H 3.838160 2.624854 4.320001 6.474976 7.388665 16 17 18 19 20 16 H 0.000000 17 H 6.699415 0.000000 18 B 5.704490 2.145859 0.000000 19 H 5.951851 2.513225 1.191639 0.000000 20 H 6.593463 2.584569 1.192274 2.061965 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6853123 1.0897867 0.9643086 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5733787331 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.93D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000078 -0.000105 -0.000001 Rot= 1.000000 -0.000036 0.000012 0.000014 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399533348 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16298737D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 5.90D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.32D-04 4.16D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.17D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.93D-09 7.20D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.57D-12 2.39D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.66D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 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 0.000087768 -0.000183026 -0.000009625 2 6 0.000082118 -0.000195797 -0.000010786 3 6 0.000068213 0.000082431 0.000006586 4 6 0.000066835 0.000296319 0.000018064 5 6 0.000068225 0.000238643 0.000016687 6 6 0.000089125 0.000054012 0.000001535 7 1 0.000008781 0.000001478 0.000000097 8 6 0.000125411 0.000079263 0.000064921 9 6 -0.000322477 -0.000535129 0.000052486 10 1 0.000072220 0.000096329 -0.000022966 11 1 -0.000103718 -0.000163792 -0.000167950 12 1 0.000004730 0.000006962 0.000005111 13 1 0.000005714 0.000035261 0.000000461 14 1 0.000004319 0.000008044 0.000000578 15 1 0.000007134 -0.000034318 -0.000001705 16 1 0.000008238 -0.000031607 -0.000001169 17 1 -0.000115909 -0.000108543 0.000185619 18 5 -0.000124364 0.000286703 -0.000112258 19 1 -0.000046764 0.000059887 -0.000031536 20 1 0.000014401 0.000006880 0.000005849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535129 RMS 0.000125453 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000041( 1) 3 C 2 -0.000222( 2) 1 -0.000909( 20) 4 C 3 -0.000341( 3) 2 -0.001513( 21) 1 -0.002599( 38) 0 5 C 4 -0.000037( 4) 3 -0.001157( 22) 2 -0.001666( 39) 0 6 C 1 0.000105( 5) 2 -0.000118( 23) 3 -0.001558( 40) 0 7 H 6 -0.000000( 6) 1 0.000018( 24) 2 0.000003( 41) 0 8 C 5 -0.000405( 7) 6 -0.000001( 25) 1 -0.000410( 42) 0 9 C 8 -0.000123( 8) 5 -0.001095( 26) 6 0.001892( 43) 0 10 H 9 0.000027( 9) 8 0.000012( 27) 5 0.000211( 44) 0 11 H 9 -0.000114( 10) 8 -0.000060( 28) 5 0.000402( 45) 0 12 H 8 -0.000006( 11) 5 0.000008( 29) 6 0.000013( 46) 0 13 H 4 0.000006( 12) 5 -0.000006( 30) 6 0.000062( 47) 0 14 H 3 0.000001( 13) 4 -0.000009( 31) 5 0.000014( 48) 0 15 H 2 -0.000007( 14) 1 0.000005( 32) 6 0.000061( 49) 0 16 H 1 -0.000007( 15) 2 0.000011( 33) 3 -0.000056( 50) 0 17 H 9 -0.000116( 16) 2 -0.000403( 34) 3 0.000532( 51) 0 18 B 8 0.000130( 17) 2 -0.000517( 35) 3 -0.001052( 52) 0 19 H 18 0.000029( 18) 1 -0.000064( 36) 2 -0.000147( 53) 0 20 H 18 0.000001( 19) 19 -0.000007( 37) 1 0.000031( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002599194 RMS 0.000664478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Point Number: 125 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 4.89334 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.316106 -0.101060 -0.266307 2 6 0 -2.327829 -0.102397 1.123889 3 6 0 -1.119719 -0.072147 1.813680 4 6 0 0.084993 -0.033825 1.120565 5 6 0 0.113768 -0.031361 -0.277655 6 6 0 -1.107969 -0.070173 -0.955574 7 1 0 -1.112261 -0.073826 -2.040626 8 6 0 1.399675 0.057038 -1.061493 9 6 0 2.576543 -0.852188 -0.530948 10 1 0 3.011252 -1.428595 -1.345248 11 1 0 2.213533 -1.523815 0.246344 12 1 0 1.205330 -0.214701 -2.098659 13 1 0 1.013190 0.006113 1.679747 14 1 0 -1.114304 -0.073383 2.897660 15 1 0 -3.266410 -0.128771 1.664381 16 1 0 -3.248672 -0.128402 -0.818130 17 1 0 3.403749 -0.282497 -0.074714 18 5 0 2.263082 1.338270 -0.911449 19 1 0 2.250189 1.947188 0.112797 20 1 0 3.031358 1.642642 -1.770914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390246 0.000000 3 C 2.399693 1.391495 0.000000 4 C 2.773664 2.413798 1.390398 0.000000 5 C 2.430900 2.816162 2.428341 1.398519 0.000000 6 C 1.391272 2.411071 2.769280 2.394751 1.397756 7 H 2.144339 3.390070 3.854313 3.380554 2.147793 8 C 3.803202 4.323841 3.825004 2.549123 1.508566 9 C 4.957040 5.230060 4.446133 3.099199 2.608289 10 H 5.595284 6.030026 5.374355 4.072912 3.389311 11 H 4.775423 4.838851 3.959097 2.741353 2.628879 12 H 3.971264 4.783371 4.553303 3.413397 2.131003 13 H 3.857826 3.388681 2.138542 1.084356 2.154480 14 H 3.384639 2.149360 1.083994 2.144282 3.404784 15 H 2.152070 1.083404 2.152622 3.396565 3.899565 16 H 1.083944 2.149434 3.385562 3.857565 3.406983 17 H 5.725938 5.858333 4.906326 3.536194 3.305786 18 B 4.843227 5.224422 4.567160 3.279603 2.626240 19 H 5.018973 5.116772 4.281004 3.102915 2.937925 20 H 5.822346 6.336081 5.746412 4.455587 3.680277 6 7 8 9 10 6 C 0.000000 7 H 1.085067 0.000000 8 C 2.513101 2.699194 0.000000 9 C 3.790446 4.061065 1.578984 0.000000 10 H 4.354898 4.395715 2.210159 1.088256 0.000000 11 H 3.819693 4.288776 2.207238 1.089514 1.782859 12 H 2.584353 2.322594 1.089644 2.178149 2.302721 13 H 3.383792 4.285452 2.768819 2.840409 3.898876 14 H 3.853240 4.938286 4.691694 5.097474 6.071168 15 H 3.395065 4.286077 5.407150 6.283542 7.082122 16 H 2.145901 2.462057 4.658405 5.877028 6.415216 17 H 4.601803 4.929777 2.259497 1.103162 1.755521 18 B 3.653716 3.829099 1.552269 2.245250 2.898876 19 H 4.060589 4.475243 2.382225 2.890920 3.755133 20 H 4.553300 4.493171 2.383234 2.822862 3.100661 11 12 13 14 15 11 H 0.000000 12 H 2.868674 0.000000 13 H 2.415812 3.789726 0.000000 14 H 4.495301 5.510343 2.452725 0.000000 15 H 5.829816 5.845025 4.281753 2.481050 0.000000 16 H 5.737243 4.635227 4.941755 4.285517 2.482575 17 H 1.749446 2.988979 2.979295 5.412165 6.894861 18 B 3.087793 2.222617 3.170358 5.282879 6.273946 19 H 3.473764 3.264358 2.784470 4.812274 6.095071 20 H 3.842475 2.625170 4.319524 6.475093 7.389252 16 17 18 19 20 16 H 0.000000 17 H 6.695604 0.000000 18 B 5.704320 2.151309 0.000000 19 H 5.950813 2.517410 1.191648 0.000000 20 H 6.594176 2.592668 1.192296 2.061877 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6829543 1.0899340 0.9646280 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5683387555 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.92D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000076 -0.000101 -0.000001 Rot= 1.000000 -0.000036 0.000013 0.000013 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399551529 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16281421D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 5.91D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.32D-04 4.16D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.17D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.93D-09 7.23D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.54D-12 2.39D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.63D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 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 0.000084302 -0.000176866 -0.000007088 2 6 0.000080583 -0.000184501 -0.000008162 3 6 0.000068065 0.000082198 0.000006688 4 6 0.000065827 0.000284549 0.000015977 5 6 0.000065759 0.000228663 0.000014663 6 6 0.000084747 0.000048657 0.000001816 7 1 0.000008214 0.000000955 0.000000121 8 6 0.000121659 0.000074923 0.000061368 9 6 -0.000312203 -0.000516019 0.000053074 10 1 0.000077464 0.000103221 -0.000020917 11 1 -0.000101672 -0.000164069 -0.000173507 12 1 0.000004890 0.000005995 0.000004874 13 1 0.000005683 0.000033726 0.000000210 14 1 0.000004494 0.000008120 0.000000585 15 1 0.000007056 -0.000032400 -0.000001334 16 1 0.000007860 -0.000030521 -0.000000839 17 1 -0.000120403 -0.000107569 0.000189055 18 5 -0.000120699 0.000276362 -0.000111340 19 1 -0.000046980 0.000059081 -0.000031708 20 1 0.000015356 0.000005495 0.000006462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516019 RMS 0.000122016 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000044( 1) 3 C 2 -0.000215( 2) 1 -0.000883( 20) 4 C 3 -0.000334( 3) 2 -0.001479( 21) 1 -0.002515( 38) 0 5 C 4 -0.000040( 4) 3 -0.001133( 22) 2 -0.001609( 39) 0 6 C 1 0.000106( 5) 2 -0.000103( 23) 3 -0.001539( 40) 0 7 H 6 -0.000000( 6) 1 0.000017( 24) 2 0.000002( 41) 0 8 C 5 -0.000393( 7) 6 0.000018( 25) 1 -0.000355( 42) 0 9 C 8 -0.000121( 8) 5 -0.001062( 26) 6 0.001829( 43) 0 10 H 9 0.000026( 9) 8 0.000018( 27) 5 0.000226( 44) 0 11 H 9 -0.000118( 10) 8 -0.000053( 28) 5 0.000404( 45) 0 12 H 8 -0.000006( 11) 5 0.000008( 29) 6 0.000011( 46) 0 13 H 4 0.000006( 12) 5 -0.000006( 30) 6 0.000059( 47) 0 14 H 3 0.000001( 13) 4 -0.000009( 31) 5 0.000014( 48) 0 15 H 2 -0.000007( 14) 1 0.000005( 32) 6 0.000057( 49) 0 16 H 1 -0.000007( 15) 2 0.000010( 33) 3 -0.000054( 50) 0 17 H 9 -0.000117( 16) 2 -0.000421( 34) 3 0.000536( 51) 0 18 B 8 0.000124( 17) 2 -0.000494( 35) 3 -0.001022( 52) 0 19 H 18 0.000029( 18) 1 -0.000065( 36) 2 -0.000149( 53) 0 20 H 18 0.000000( 19) 19 -0.000004( 37) 1 0.000033( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002514762 RMS 0.000645968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Point Number: 126 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 4.93248 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.315799 -0.101705 -0.266329 2 6 0 -2.327532 -0.103062 1.123862 3 6 0 -1.119467 -0.071843 1.813706 4 6 0 0.085236 -0.032791 1.120621 5 6 0 0.114009 -0.030531 -0.277604 6 6 0 -1.107661 -0.070001 -0.955567 7 1 0 -1.111909 -0.073795 -2.040620 8 6 0 1.400120 0.057310 -1.061278 9 6 0 2.575365 -0.854027 -0.530799 10 1 0 3.015006 -1.424282 -1.346798 11 1 0 2.208611 -1.531807 0.239449 12 1 0 1.205541 -0.214453 -2.098440 13 1 0 1.013449 0.007567 1.679753 14 1 0 -1.114102 -0.073023 2.897686 15 1 0 -3.266107 -0.130162 1.664332 16 1 0 -3.248337 -0.129727 -0.818163 17 1 0 3.399070 -0.286651 -0.065845 18 5 0 2.262593 1.339370 -0.911901 19 1 0 2.248112 1.949800 0.111432 20 1 0 3.032077 1.642849 -1.770631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390242 0.000000 3 C 2.399718 1.391503 0.000000 4 C 2.773688 2.413794 1.390395 0.000000 5 C 2.430876 2.816113 2.428322 1.398523 0.000000 6 C 1.391277 2.411059 2.769298 2.394774 1.397737 7 H 2.144350 3.390065 3.854333 3.380574 2.147783 8 C 3.803325 4.323881 3.824987 2.549062 1.508622 9 C 4.955745 5.228791 4.445255 3.098767 2.607781 10 H 5.597687 6.032620 5.376964 4.075286 3.391386 11 H 4.771927 4.837365 3.960540 2.744492 2.628408 12 H 3.971042 4.783121 4.553118 3.413274 2.130894 13 H 3.857858 3.388718 2.138592 1.084360 2.154459 14 H 3.384655 2.149364 1.083994 2.144293 3.404781 15 H 2.152057 1.083404 2.152621 3.396557 3.899517 16 H 1.083944 2.149432 3.385584 3.857589 3.406966 17 H 5.721375 5.851760 4.898575 3.528973 3.301828 18 B 4.843050 5.224385 4.567142 3.279460 2.625905 19 H 5.018033 5.116227 4.280813 3.102767 2.937253 20 H 5.822900 6.336537 5.746560 4.455443 3.680278 6 7 8 9 10 6 C 0.000000 7 H 1.085068 0.000000 8 C 2.513235 2.699368 0.000000 9 C 3.789433 4.060087 1.578969 0.000000 10 H 4.357008 4.397344 2.210089 1.088269 0.000000 11 H 3.816098 4.283733 2.206998 1.089576 1.782699 12 H 2.584169 2.322435 1.089689 2.177836 2.302784 13 H 3.383790 4.285433 2.768617 2.840505 3.900825 14 H 3.853259 4.938306 4.691662 5.096728 6.073803 15 H 3.395052 4.286072 5.407196 6.282147 7.084775 16 H 2.145913 2.462083 4.658567 5.875602 6.417538 17 H 4.598823 4.928892 2.259424 1.102990 1.755719 18 B 3.653334 3.828617 1.552369 2.248122 2.897073 19 H 4.059470 4.473925 2.382406 2.894996 3.754862 20 H 4.553637 4.493593 2.383358 2.824917 3.096323 11 12 13 14 15 11 H 0.000000 12 H 2.864838 0.000000 13 H 2.423337 3.789582 0.000000 14 H 4.498299 5.510174 2.452820 0.000000 15 H 5.828159 5.844758 4.281799 2.481039 0.000000 16 H 5.732596 4.635011 4.941787 4.285524 2.482559 17 H 1.749517 2.991358 2.970668 5.403414 6.887859 18 B 3.093894 2.222520 3.170289 5.282980 6.273996 19 H 3.484184 3.264120 2.785012 4.812433 6.094617 20 H 3.846681 2.625501 4.319045 6.475199 7.389835 16 17 18 19 20 16 H 0.000000 17 H 6.691684 0.000000 18 B 5.704156 2.156696 0.000000 19 H 5.949751 2.521478 1.191657 0.000000 20 H 6.594909 2.600759 1.192317 2.061791 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6806803 1.0900772 0.9649380 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5635381342 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.92D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000074 -0.000098 -0.000000 Rot= 1.000000 -0.000037 0.000013 0.000013 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399569762 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16254992D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.33D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-02 5.92D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.32D-04 4.17D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.17D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.93D-09 7.25D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.52D-12 2.40D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.59D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 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 0.000081507 -0.000170823 -0.000004868 2 6 0.000079403 -0.000173948 -0.000005867 3 6 0.000068099 0.000081787 0.000006809 4 6 0.000065150 0.000273417 0.000014219 5 6 0.000063908 0.000219424 0.000012974 6 6 0.000081213 0.000044001 0.000002090 7 1 0.000007743 0.000000512 0.000000144 8 6 0.000118973 0.000070707 0.000058576 9 6 -0.000303371 -0.000500004 0.000054312 10 1 0.000082507 0.000109816 -0.000018792 11 1 -0.000099909 -0.000164687 -0.000179146 12 1 0.000005102 0.000005043 0.000004699 13 1 0.000005671 0.000032259 0.000000002 14 1 0.000004659 0.000008155 0.000000593 15 1 0.000006996 -0.000030614 -0.000001011 16 1 0.000007549 -0.000029468 -0.000000553 17 1 -0.000124954 -0.000107128 0.000192661 18 5 -0.000118905 0.000268543 -0.000111689 19 1 -0.000047392 0.000058601 -0.000032050 20 1 0.000016054 0.000004406 0.000006897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500004 RMS 0.000119242 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000046( 1) 3 C 2 -0.000209( 2) 1 -0.000863( 20) 4 C 3 -0.000329( 3) 2 -0.001453( 21) 1 -0.002447( 38) 0 5 C 4 -0.000042( 4) 3 -0.001116( 22) 2 -0.001561( 39) 0 6 C 1 0.000107( 5) 2 -0.000090( 23) 3 -0.001525( 40) 0 7 H 6 -0.000000( 6) 1 0.000016( 24) 2 0.000001( 41) 0 8 C 5 -0.000383( 7) 6 0.000035( 25) 1 -0.000305( 42) 0 9 C 8 -0.000120( 8) 5 -0.001036( 26) 6 0.001776( 43) 0 10 H 9 0.000026( 9) 8 0.000025( 27) 5 0.000240( 44) 0 11 H 9 -0.000123( 10) 8 -0.000048( 28) 5 0.000407( 45) 0 12 H 8 -0.000005( 11) 5 0.000009( 29) 6 0.000009( 46) 0 13 H 4 0.000006( 12) 5 -0.000006( 30) 6 0.000057( 47) 0 14 H 3 0.000001( 13) 4 -0.000010( 31) 5 0.000014( 48) 0 15 H 2 -0.000007( 14) 1 0.000006( 32) 6 0.000054( 49) 0 16 H 1 -0.000006( 15) 2 0.000009( 33) 3 -0.000052( 50) 0 17 H 9 -0.000119( 16) 2 -0.000438( 34) 3 0.000541( 51) 0 18 B 8 0.000119( 17) 2 -0.000476( 35) 3 -0.001004( 52) 0 19 H 18 0.000028( 18) 1 -0.000066( 36) 2 -0.000151( 53) 0 20 H 18 -0.000000( 19) 19 -0.000002( 37) 1 0.000034( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002446712 RMS 0.000631498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Point Number: 127 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 4.97163 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.315502 -0.102324 -0.266343 2 6 0 -2.327242 -0.103684 1.123844 3 6 0 -1.119216 -0.071542 1.813732 4 6 0 0.085475 -0.031803 1.120670 5 6 0 0.114243 -0.029739 -0.277559 6 6 0 -1.107367 -0.069846 -0.955559 7 1 0 -1.111578 -0.073781 -2.040613 8 6 0 1.400554 0.057565 -1.061072 9 6 0 2.574221 -0.855798 -0.530646 10 1 0 3.018976 -1.419730 -1.348284 11 1 0 2.203767 -1.539816 0.232372 12 1 0 1.205762 -0.214247 -2.098228 13 1 0 1.013706 0.008950 1.679752 14 1 0 -1.113894 -0.072665 2.897712 15 1 0 -3.265807 -0.131469 1.664296 16 1 0 -3.248017 -0.130998 -0.818184 17 1 0 3.394249 -0.290749 -0.056844 18 5 0 2.262111 1.340436 -0.912355 19 1 0 2.246025 1.952383 0.110058 20 1 0 3.032817 1.643013 -1.770335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390238 0.000000 3 C 2.399742 1.391512 0.000000 4 C 2.773711 2.413790 1.390393 0.000000 5 C 2.430855 2.816069 2.428305 1.398527 0.000000 6 C 1.391281 2.411049 2.769316 2.394796 1.397720 7 H 2.144360 3.390062 3.854352 3.380593 2.147774 8 C 3.803450 4.323924 3.824971 2.549003 1.508678 9 C 4.954491 5.227557 4.444394 3.098334 2.607283 10 H 5.600251 6.035349 5.379645 4.077684 3.393523 11 H 4.768532 4.836036 3.962164 2.747788 2.628017 12 H 3.970848 4.782895 4.552945 3.413156 2.130796 13 H 3.857888 3.388754 2.138641 1.084364 2.154437 14 H 3.384670 2.149368 1.083995 2.144303 3.404778 15 H 2.152045 1.083405 2.152621 3.396551 3.899473 16 H 1.083944 2.149430 3.385604 3.857612 3.406952 17 H 5.716699 5.845038 4.890650 3.521587 3.297769 18 B 4.842874 5.224342 4.567121 3.279325 2.625583 19 H 5.017073 5.115656 4.280610 3.102628 2.936588 20 H 5.823462 6.336991 5.746704 4.455305 3.680293 6 7 8 9 10 6 C 0.000000 7 H 1.085069 0.000000 8 C 2.513371 2.699547 0.000000 9 C 3.788451 4.059146 1.578949 0.000000 10 H 4.359257 4.399132 2.210018 1.088282 0.000000 11 H 3.812558 4.278695 2.206756 1.089639 1.782543 12 H 2.584010 2.322308 1.089733 2.177517 2.302900 13 H 3.383788 4.285416 2.768416 2.840573 3.902721 14 H 3.853278 4.938326 4.691629 5.095992 6.076486 15 H 3.395041 4.286069 5.407244 6.280793 7.087577 16 H 2.145925 2.462109 4.658730 5.874221 6.420049 17 H 4.595762 4.927970 2.259340 1.102821 1.755918 18 B 3.652964 3.828153 1.552468 2.250902 2.895064 19 H 4.058348 4.472607 2.382583 2.898982 3.754379 20 H 4.553995 4.494045 2.383481 2.826870 3.091716 11 12 13 14 15 11 H 0.000000 12 H 2.860916 0.000000 13 H 2.431014 3.789437 0.000000 14 H 4.501495 5.510015 2.452911 0.000000 15 H 5.826671 5.844516 4.281844 2.481028 0.000000 16 H 5.728036 4.634824 4.941817 4.285531 2.482545 17 H 1.749588 2.993756 2.961852 5.394471 6.880700 18 B 3.099944 2.222433 3.170234 5.283075 6.274035 19 H 3.494596 3.263887 2.785584 4.812577 6.094127 20 H 3.850786 2.625844 4.318572 6.475294 7.390409 16 17 18 19 20 16 H 0.000000 17 H 6.687664 0.000000 18 B 5.703990 2.162036 0.000000 19 H 5.948664 2.525453 1.191665 0.000000 20 H 6.595649 2.608854 1.192338 2.061706 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6784796 1.0902170 0.9652396 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5589355206 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.92D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000072 -0.000094 -0.000000 Rot= 1.000000 -0.000038 0.000013 0.000012 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399588109 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16218761D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 5.93D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.32D-04 4.17D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.17D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.92D-09 7.27D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.49D-12 2.42D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.55D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 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 0.000079339 -0.000164908 -0.000002952 2 6 0.000078542 -0.000164114 -0.000003886 3 6 0.000068283 0.000081222 0.000006951 4 6 0.000064768 0.000262913 0.000012786 5 6 0.000062636 0.000210895 0.000011616 6 6 0.000078477 0.000040004 0.000002366 7 1 0.000007364 0.000000142 0.000000167 8 6 0.000117289 0.000066605 0.000056513 9 6 -0.000295914 -0.000486873 0.000056126 10 1 0.000087370 0.000116129 -0.000016604 11 1 -0.000098406 -0.000165623 -0.000184863 12 1 0.000005362 0.000004109 0.000004586 13 1 0.000005672 0.000030859 -0.000000161 14 1 0.000004812 0.000008154 0.000000603 15 1 0.000006953 -0.000028955 -0.000000736 16 1 0.000007300 -0.000028447 -0.000000311 17 1 -0.000129559 -0.000107182 0.000196418 18 5 -0.000118816 0.000263051 -0.000113223 19 1 -0.000047978 0.000058420 -0.000032549 20 1 0.000016504 0.000003599 0.000007155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486873 RMS 0.000117088 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000048( 1) 3 C 2 -0.000205( 2) 1 -0.000850( 20) 4 C 3 -0.000326( 3) 2 -0.001436( 21) 1 -0.002394( 38) 0 5 C 4 -0.000044( 4) 3 -0.001104( 22) 2 -0.001522( 39) 0 6 C 1 0.000109( 5) 2 -0.000079( 23) 3 -0.001516( 40) 0 7 H 6 -0.000000( 6) 1 0.000015( 24) 2 0.000000( 41) 0 8 C 5 -0.000376( 7) 6 0.000050( 25) 1 -0.000261( 42) 0 9 C 8 -0.000118( 8) 5 -0.001016( 26) 6 0.001731( 43) 0 10 H 9 0.000025( 9) 8 0.000031( 27) 5 0.000253( 44) 0 11 H 9 -0.000128( 10) 8 -0.000042( 28) 5 0.000411( 45) 0 12 H 8 -0.000005( 11) 5 0.000009( 29) 6 0.000008( 46) 0 13 H 4 0.000006( 12) 5 -0.000007( 30) 6 0.000054( 47) 0 14 H 3 0.000001( 13) 4 -0.000010( 31) 5 0.000014( 48) 0 15 H 2 -0.000007( 14) 1 0.000006( 32) 6 0.000051( 49) 0 16 H 1 -0.000006( 15) 2 0.000008( 33) 3 -0.000050( 50) 0 17 H 9 -0.000121( 16) 2 -0.000455( 34) 3 0.000547( 51) 0 18 B 8 0.000114( 17) 2 -0.000464( 35) 3 -0.000996( 52) 0 19 H 18 0.000028( 18) 1 -0.000067( 36) 2 -0.000154( 53) 0 20 H 18 -0.000001( 19) 19 -0.000000( 37) 1 0.000034( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002394046 RMS 0.000620778 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Point Number: 128 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 5.01077 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.315215 -0.102915 -0.266351 2 6 0 -2.326956 -0.104267 1.123833 3 6 0 -1.118966 -0.071247 1.813758 4 6 0 0.085712 -0.030861 1.120715 5 6 0 0.114470 -0.028984 -0.277519 6 6 0 -1.107084 -0.069706 -0.955550 7 1 0 -1.111264 -0.073782 -2.040605 8 6 0 1.400980 0.057803 -1.060874 9 6 0 2.573112 -0.857509 -0.530488 10 1 0 3.023137 -1.414966 -1.349697 11 1 0 2.199006 -1.547828 0.225126 12 1 0 1.205993 -0.214084 -2.098021 13 1 0 1.013962 0.010261 1.679744 14 1 0 -1.113682 -0.072311 2.897739 15 1 0 -3.265511 -0.132694 1.664272 16 1 0 -3.247709 -0.132214 -0.818196 17 1 0 3.389293 -0.294801 -0.047733 18 5 0 2.261631 1.341475 -0.912812 19 1 0 2.243928 1.954941 0.108672 20 1 0 3.033565 1.643147 -1.770035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390234 0.000000 3 C 2.399764 1.391520 0.000000 4 C 2.773733 2.413786 1.390391 0.000000 5 C 2.430836 2.816029 2.428289 1.398531 0.000000 6 C 1.391287 2.411040 2.769333 2.394816 1.397705 7 H 2.144371 3.390059 3.854371 3.380611 2.147767 8 C 3.803578 4.323970 3.824956 2.548945 1.508736 9 C 4.953274 5.226357 4.443549 3.097898 2.606792 10 H 5.602956 6.038193 5.382382 4.080092 3.395711 11 H 4.765241 4.834861 3.963961 2.751233 2.627704 12 H 3.970678 4.782691 4.552785 3.413043 2.130707 13 H 3.857916 3.388788 2.138687 1.084368 2.154415 14 H 3.384684 2.149371 1.083995 2.144313 3.404776 15 H 2.152034 1.083405 2.152621 3.396545 3.899433 16 H 1.083944 2.149428 3.385623 3.857634 3.406940 17 H 5.711920 5.838183 4.882574 3.514056 3.293619 18 B 4.842695 5.224291 4.567100 3.279201 2.625272 19 H 5.016094 5.115063 4.280398 3.102505 2.935931 20 H 5.824023 6.337437 5.746845 4.455174 3.680318 6 7 8 9 10 6 C 0.000000 7 H 1.085071 0.000000 8 C 2.513510 2.699732 0.000000 9 C 3.787499 4.058239 1.578923 0.000000 10 H 4.361628 4.401067 2.209946 1.088295 0.000000 11 H 3.809077 4.273668 2.206512 1.089701 1.782389 12 H 2.583875 2.322210 1.089778 2.177193 2.303067 13 H 3.383785 4.285399 2.768218 2.840615 3.904557 14 H 3.853295 4.938345 4.691596 5.095265 6.079203 15 H 3.395031 4.286066 5.407295 6.279477 7.090509 16 H 2.145938 2.462133 4.658895 5.872885 6.422730 17 H 4.592625 4.927007 2.259243 1.102653 1.756118 18 B 3.652602 3.827700 1.552565 2.253602 2.892875 19 H 4.057221 4.471288 2.382757 2.902888 3.753702 20 H 4.554363 4.494514 2.383602 2.828740 3.086882 11 12 13 14 15 11 H 0.000000 12 H 2.856914 0.000000 13 H 2.438829 3.789290 0.000000 14 H 4.504877 5.509865 2.452998 0.000000 15 H 5.825349 5.844298 4.281888 2.481019 0.000000 16 H 5.723565 4.634665 4.941846 4.285537 2.482531 17 H 1.749660 2.996164 2.952870 5.385360 6.873402 18 B 3.105946 2.222354 3.170198 5.283165 6.274060 19 H 3.504992 3.263659 2.786192 4.812712 6.093605 20 H 3.854799 2.626195 4.318112 6.475382 7.390969 16 17 18 19 20 16 H 0.000000 17 H 6.683551 0.000000 18 B 5.703818 2.167345 0.000000 19 H 5.947552 2.529361 1.191672 0.000000 20 H 6.596386 2.616966 1.192359 2.061621 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6763416 1.0903537 0.9655338 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5544905544 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.92D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000070 -0.000091 0.000000 Rot= 1.000000 -0.000038 0.000013 0.000012 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399606624 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16172082D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 5.94D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.33D-04 4.17D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.17D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.91D-09 7.29D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.45D-12 2.43D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.51D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 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 0.000077757 -0.000159128 -0.000001323 2 6 0.000077966 -0.000154965 -0.000002204 3 6 0.000068584 0.000080521 0.000007114 4 6 0.000064645 0.000253018 0.000011672 5 6 0.000061907 0.000203038 0.000010583 6 6 0.000076490 0.000036620 0.000002651 7 1 0.000007071 -0.000000160 0.000000190 8 6 0.000116540 0.000062608 0.000055144 9 6 -0.000289748 -0.000476402 0.000058439 10 1 0.000092072 0.000122177 -0.000014361 11 1 -0.000097136 -0.000166850 -0.000190658 12 1 0.000005666 0.000003195 0.000004529 13 1 0.000005684 0.000029524 -0.000000279 14 1 0.000004952 0.000008119 0.000000615 15 1 0.000006923 -0.000027418 -0.000000506 16 1 0.000007111 -0.000027460 -0.000000111 17 1 -0.000134215 -0.000107693 0.000200307 18 5 -0.000120268 0.000259688 -0.000115852 19 1 -0.000048714 0.000058505 -0.000033190 20 1 0.000016714 0.000003063 0.000007239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476402 RMS 0.000115508 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000050( 1) 3 C 2 -0.000203( 2) 1 -0.000843( 20) 4 C 3 -0.000323( 3) 2 -0.001427( 21) 1 -0.002356( 38) 0 5 C 4 -0.000045( 4) 3 -0.001098( 22) 2 -0.001490( 39) 0 6 C 1 0.000110( 5) 2 -0.000070( 23) 3 -0.001512( 40) 0 7 H 6 -0.000000( 6) 1 0.000014( 24) 2 -0.000000( 41) 0 8 C 5 -0.000371( 7) 6 0.000064( 25) 1 -0.000221( 42) 0 9 C 8 -0.000117( 8) 5 -0.001003( 26) 6 0.001695( 43) 0 10 H 9 0.000025( 9) 8 0.000038( 27) 5 0.000266( 44) 0 11 H 9 -0.000133( 10) 8 -0.000037( 28) 5 0.000415( 45) 0 12 H 8 -0.000005( 11) 5 0.000010( 29) 6 0.000006( 46) 0 13 H 4 0.000005( 12) 5 -0.000007( 30) 6 0.000052( 47) 0 14 H 3 0.000001( 13) 4 -0.000010( 31) 5 0.000014( 48) 0 15 H 2 -0.000006( 14) 1 0.000006( 32) 6 0.000048( 49) 0 16 H 1 -0.000006( 15) 2 0.000008( 33) 3 -0.000049( 50) 0 17 H 9 -0.000123( 16) 2 -0.000472( 34) 3 0.000554( 51) 0 18 B 8 0.000110( 17) 2 -0.000456( 35) 3 -0.000999( 52) 0 19 H 18 0.000028( 18) 1 -0.000069( 36) 2 -0.000156( 53) 0 20 H 18 -0.000001( 19) 19 0.000001( 37) 1 0.000034( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002355661 RMS 0.000613504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Point Number: 129 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 5.04991 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314937 -0.103479 -0.266353 2 6 0 -2.326675 -0.104811 1.123827 3 6 0 -1.118718 -0.070958 1.813784 4 6 0 0.085945 -0.029965 1.120755 5 6 0 0.114694 -0.028265 -0.277482 6 6 0 -1.106810 -0.069579 -0.955540 7 1 0 -1.110964 -0.073795 -2.040596 8 6 0 1.401399 0.058024 -1.060683 9 6 0 2.572033 -0.859164 -0.530323 10 1 0 3.027468 -1.410014 -1.351028 11 1 0 2.194331 -1.555833 0.217726 12 1 0 1.206235 -0.213962 -2.097818 13 1 0 1.014215 0.011500 1.679732 14 1 0 -1.113467 -0.071964 2.897766 15 1 0 -3.265218 -0.133842 1.664256 16 1 0 -3.247411 -0.133374 -0.818199 17 1 0 3.384214 -0.298821 -0.038535 18 5 0 2.261147 1.342493 -0.913277 19 1 0 2.241820 1.957479 0.107271 20 1 0 3.034308 1.643262 -1.769738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390230 0.000000 3 C 2.399785 1.391527 0.000000 4 C 2.773753 2.413783 1.390389 0.000000 5 C 2.430820 2.815992 2.428275 1.398534 0.000000 6 C 1.391293 2.411033 2.769349 2.394835 1.397691 7 H 2.144381 3.390057 3.854389 3.380629 2.147762 8 C 3.803708 4.324019 3.824942 2.548888 1.508794 9 C 4.952092 5.225189 4.442718 3.097460 2.606307 10 H 5.605786 6.041135 5.385161 4.082500 3.397938 11 H 4.762054 4.833838 3.965923 2.754819 2.627468 12 H 3.970532 4.782507 4.552635 3.412934 2.130626 13 H 3.857943 3.388821 2.138732 1.084371 2.154393 14 H 3.384697 2.149375 1.083995 2.144323 3.404775 15 H 2.152024 1.083406 2.152621 3.396539 3.899397 16 H 1.083944 2.149426 3.385641 3.857654 3.406930 17 H 5.707047 5.831208 4.874362 3.506396 3.289386 18 B 4.842509 5.224232 4.567077 3.279090 2.624971 19 H 5.015095 5.114448 4.280182 3.102399 2.935281 20 H 5.824577 6.337872 5.746983 4.455052 3.680350 6 7 8 9 10 6 C 0.000000 7 H 1.085072 0.000000 8 C 2.513653 2.699922 0.000000 9 C 3.786574 4.057363 1.578892 0.000000 10 H 4.364107 4.403135 2.209872 1.088308 0.000000 11 H 3.805658 4.268657 2.206264 1.089763 1.782237 12 H 2.583762 2.322140 1.089824 2.176863 2.303285 13 H 3.383782 4.285382 2.768022 2.840632 3.906327 14 H 3.853312 4.938363 4.691563 5.094545 6.081938 15 H 3.395023 4.286064 5.407349 6.278198 7.093550 16 H 2.145950 2.462155 4.659063 5.871590 6.425560 17 H 4.589417 4.926004 2.259133 1.102487 1.756319 18 B 3.652242 3.827251 1.552661 2.256235 2.890530 19 H 4.056089 4.469963 2.382929 2.906723 3.752850 20 H 4.554735 4.494990 2.383722 2.830545 3.081859 11 12 13 14 15 11 H 0.000000 12 H 2.852840 0.000000 13 H 2.446767 3.789141 0.000000 14 H 4.508438 5.509723 2.453081 0.000000 15 H 5.824190 5.844101 4.281929 2.481010 0.000000 16 H 5.719186 4.634532 4.941873 4.285543 2.482518 17 H 1.749734 2.998573 2.943745 5.376101 6.865979 18 B 3.111900 2.222280 3.170185 5.283252 6.274070 19 H 3.515368 3.263435 2.786840 4.812842 6.093053 20 H 3.858728 2.626551 4.317669 6.475464 7.391512 16 17 18 19 20 16 H 0.000000 17 H 6.679349 0.000000 18 B 5.703633 2.172640 0.000000 19 H 5.946412 2.533222 1.191679 0.000000 20 H 6.597110 2.625107 1.192379 2.061537 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6742560 1.0904879 0.9658215 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5501651098 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.92D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000068 -0.000088 0.000000 Rot= 1.000000 -0.000038 0.000014 0.000012 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399625356 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16114360D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 5.94D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.33D-04 4.18D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.17D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.91D-09 7.31D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.42D-12 2.44D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.46D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 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 0.000076714 -0.000153487 0.000000034 2 6 0.000077637 -0.000146461 -0.000000804 3 6 0.000068971 0.000079703 0.000007304 4 6 0.000064744 0.000243704 0.000010874 5 6 0.000061679 0.000195805 0.000009869 6 6 0.000075200 0.000033798 0.000002952 7 1 0.000006860 -0.000000398 0.000000214 8 6 0.000116653 0.000058703 0.000054430 9 6 -0.000284781 -0.000468363 0.000061176 10 1 0.000096633 0.000127986 -0.000012068 11 1 -0.000096072 -0.000168340 -0.000196536 12 1 0.000006008 0.000002302 0.000004525 13 1 0.000005703 0.000028252 -0.000000353 14 1 0.000005077 0.000008055 0.000000630 15 1 0.000006906 -0.000025994 -0.000000319 16 1 0.000006977 -0.000026505 0.000000049 17 1 -0.000138924 -0.000108625 0.000204312 18 5 -0.000123101 0.000258254 -0.000119485 19 1 -0.000049579 0.000058827 -0.000033957 20 1 0.000016695 0.000002785 0.000007157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468363 RMS 0.000114455 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000052( 1) 3 C 2 -0.000201( 2) 1 -0.000841( 20) 4 C 3 -0.000323( 3) 2 -0.001425( 21) 1 -0.002330( 38) 0 5 C 4 -0.000046( 4) 3 -0.001096( 22) 2 -0.001465( 39) 0 6 C 1 0.000112( 5) 2 -0.000064( 23) 3 -0.001513( 40) 0 7 H 6 -0.000000( 6) 1 0.000014( 24) 2 -0.000001( 41) 0 8 C 5 -0.000368( 7) 6 0.000075( 25) 1 -0.000185( 42) 0 9 C 8 -0.000115( 8) 5 -0.000995( 26) 6 0.001667( 43) 0 10 H 9 0.000024( 9) 8 0.000045( 27) 5 0.000278( 44) 0 11 H 9 -0.000138( 10) 8 -0.000032( 28) 5 0.000420( 45) 0 12 H 8 -0.000005( 11) 5 0.000011( 29) 6 0.000004( 46) 0 13 H 4 0.000005( 12) 5 -0.000007( 30) 6 0.000050( 47) 0 14 H 3 0.000001( 13) 4 -0.000010( 31) 5 0.000014( 48) 0 15 H 2 -0.000006( 14) 1 0.000007( 32) 6 0.000046( 49) 0 16 H 1 -0.000006( 15) 2 0.000007( 33) 3 -0.000047( 50) 0 17 H 9 -0.000126( 16) 2 -0.000488( 34) 3 0.000562( 51) 0 18 B 8 0.000105( 17) 2 -0.000452( 35) 3 -0.001010( 52) 0 19 H 18 0.000028( 18) 1 -0.000070( 36) 2 -0.000159( 53) 0 20 H 18 -0.000001( 19) 19 0.000002( 37) 1 0.000034( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002330392 RMS 0.000609365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Point Number: 130 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 5.08906 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314665 -0.104016 -0.266351 2 6 0 -2.326399 -0.105318 1.123826 3 6 0 -1.118472 -0.070676 1.813811 4 6 0 0.086176 -0.029113 1.120793 5 6 0 0.114914 -0.027580 -0.277448 6 6 0 -1.106544 -0.069463 -0.955529 7 1 0 -1.110676 -0.073816 -2.040586 8 6 0 1.401815 0.058228 -1.060495 9 6 0 2.570983 -0.860770 -0.530149 10 1 0 3.031947 -1.404897 -1.352271 11 1 0 2.189744 -1.563819 0.210185 12 1 0 1.206490 -0.213879 -2.097617 13 1 0 1.014467 0.012670 1.679718 14 1 0 -1.113250 -0.071624 2.897793 15 1 0 -3.264930 -0.134916 1.664247 16 1 0 -3.247121 -0.134478 -0.818196 17 1 0 3.379020 -0.302821 -0.029269 18 5 0 2.260657 1.343494 -0.913751 19 1 0 2.239702 1.960000 0.105855 20 1 0 3.035036 1.643370 -1.769453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390227 0.000000 3 C 2.399804 1.391535 0.000000 4 C 2.773772 2.413781 1.390388 0.000000 5 C 2.430806 2.815959 2.428263 1.398537 0.000000 6 C 1.391300 2.411027 2.769365 2.394852 1.397679 7 H 2.144390 3.390056 3.854406 3.380646 2.147758 8 C 3.803841 4.324071 3.824931 2.548833 1.508854 9 C 4.950942 5.224050 4.441900 3.097020 2.605828 10 H 5.608722 6.044157 5.387967 4.084898 3.400195 11 H 4.758972 4.832962 3.968045 2.758537 2.627306 12 H 3.970407 4.782341 4.552496 3.412829 2.130554 13 H 3.857967 3.388853 2.138774 1.084374 2.154371 14 H 3.384709 2.149378 1.083995 2.144332 3.404774 15 H 2.152015 1.083407 2.152621 3.396535 3.899365 16 H 1.083944 2.149425 3.385657 3.857674 3.406922 17 H 5.702085 5.824126 4.866032 3.498625 3.285078 18 B 4.842311 5.224161 4.567054 3.278992 2.624679 19 H 5.014076 5.113813 4.279964 3.102313 2.934641 20 H 5.825115 6.338293 5.747117 4.454940 3.680389 6 7 8 9 10 6 C 0.000000 7 H 1.085074 0.000000 8 C 2.513799 2.700116 0.000000 9 C 3.785673 4.056517 1.578854 0.000000 10 H 4.366680 4.405324 2.209796 1.088322 0.000000 11 H 3.802302 4.263667 2.206014 1.089824 1.782086 12 H 2.583669 2.322095 1.089870 2.176526 2.303553 13 H 3.383778 4.285367 2.767830 2.840626 3.908027 14 H 3.853328 4.938380 4.691530 5.093831 6.084678 15 H 3.395017 4.286062 5.407405 6.276952 7.096681 16 H 2.145963 2.462177 4.659233 5.870333 6.428522 17 H 4.586142 4.924958 2.259009 1.102321 1.756521 18 B 3.651881 3.826802 1.552756 2.258812 2.888051 19 H 4.054950 4.468630 2.383100 2.910497 3.751841 20 H 4.555102 4.495461 2.383843 2.832302 3.076683 11 12 13 14 15 11 H 0.000000 12 H 2.848698 0.000000 13 H 2.454816 3.788991 0.000000 14 H 4.512167 5.509587 2.453159 0.000000 15 H 5.823189 5.843924 4.281968 2.481002 0.000000 16 H 5.714900 4.634422 4.941898 4.285549 2.482506 17 H 1.749809 3.000977 2.934499 5.366715 6.858444 18 B 3.117809 2.222210 3.170199 5.283339 6.274064 19 H 3.525717 3.263214 2.787533 4.812972 6.092473 20 H 3.862582 2.626908 4.317252 6.475543 7.392034 16 17 18 19 20 16 H 0.000000 17 H 6.675065 0.000000 18 B 5.703433 2.177934 0.000000 19 H 5.945245 2.537058 1.191686 0.000000 20 H 6.597812 2.633291 1.192398 2.061454 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6722134 1.0906200 0.9661035 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5459241752 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.91D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000067 -0.000085 0.000001 Rot= 1.000000 -0.000039 0.000014 0.000011 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399644348 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16045095D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 5.95D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.33D-04 4.18D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.18D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.90D-09 7.33D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.38D-12 2.46D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.41D-15 8.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 341 with 63 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 0.000076167 -0.000147987 0.000001136 2 6 0.000077520 -0.000138561 0.000000330 3 6 0.000069415 0.000078787 0.000007521 4 6 0.000065033 0.000234940 0.000010383 5 6 0.000061914 0.000189147 0.000009465 6 6 0.000074559 0.000031487 0.000003275 7 1 0.000006725 -0.000000580 0.000000240 8 6 0.000117554 0.000054883 0.000054329 9 6 -0.000280918 -0.000462531 0.000064260 10 1 0.000101072 0.000133583 -0.000009727 11 1 -0.000095184 -0.000170065 -0.000202505 12 1 0.000006385 0.000001431 0.000004570 13 1 0.000005727 0.000027040 -0.000000381 14 1 0.000005185 0.000007966 0.000000646 15 1 0.000006898 -0.000024677 -0.000000173 16 1 0.000006895 -0.000025583 0.000000170 17 1 -0.000143689 -0.000109944 0.000208415 18 5 -0.000127164 0.000258557 -0.000124031 19 1 -0.000050552 0.000059354 -0.000034835 20 1 0.000016457 0.000002749 0.000006912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462531 RMS 0.000113887 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000053( 1) 3 C 2 -0.000201( 2) 1 -0.000844( 20) 4 C 3 -0.000323( 3) 2 -0.001429( 21) 1 -0.002317( 38) 0 5 C 4 -0.000046( 4) 3 -0.001098( 22) 2 -0.001448( 39) 0 6 C 1 0.000114( 5) 2 -0.000059( 23) 3 -0.001518( 40) 0 7 H 6 -0.000000( 6) 1 0.000014( 24) 2 -0.000001( 41) 0 8 C 5 -0.000366( 7) 6 0.000084( 25) 1 -0.000152( 42) 0 9 C 8 -0.000113( 8) 5 -0.000991( 26) 6 0.001645( 43) 0 10 H 9 0.000023( 9) 8 0.000051( 27) 5 0.000290( 44) 0 11 H 9 -0.000143( 10) 8 -0.000027( 28) 5 0.000425( 45) 0 12 H 8 -0.000005( 11) 5 0.000011( 29) 6 0.000003( 46) 0 13 H 4 0.000005( 12) 5 -0.000007( 30) 6 0.000048( 47) 0 14 H 3 0.000001( 13) 4 -0.000011( 31) 5 0.000014( 48) 0 15 H 2 -0.000006( 14) 1 0.000007( 32) 6 0.000044( 49) 0 16 H 1 -0.000006( 15) 2 0.000007( 33) 3 -0.000045( 50) 0 17 H 9 -0.000129( 16) 2 -0.000504( 34) 3 0.000571( 51) 0 18 B 8 0.000102( 17) 2 -0.000451( 35) 3 -0.001030( 52) 0 19 H 18 0.000028( 18) 1 -0.000071( 36) 2 -0.000161( 53) 0 20 H 18 -0.000001( 19) 19 0.000002( 37) 1 0.000034( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002317057 RMS 0.000608061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Point Number: 131 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 5.12820 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314398 -0.104525 -0.266345 2 6 0 -2.326128 -0.105791 1.123828 3 6 0 -1.118228 -0.070402 1.813838 4 6 0 0.086405 -0.028304 1.120828 5 6 0 0.115133 -0.026928 -0.277415 6 6 0 -1.106283 -0.069356 -0.955517 7 1 0 -1.110397 -0.073843 -2.040575 8 6 0 1.402229 0.058416 -1.060309 9 6 0 2.569961 -0.862333 -0.529968 10 1 0 3.036556 -1.399636 -1.353418 11 1 0 2.185247 -1.571779 0.202515 12 1 0 1.206756 -0.213833 -2.097416 13 1 0 1.014715 0.013772 1.679703 14 1 0 -1.113032 -0.071294 2.897820 15 1 0 -3.264645 -0.135921 1.664243 16 1 0 -3.246838 -0.135527 -0.818188 17 1 0 3.373718 -0.306810 -0.019954 18 5 0 2.260157 1.344484 -0.914237 19 1 0 2.237574 1.962509 0.104422 20 1 0 3.035738 1.643479 -1.769185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390224 0.000000 3 C 2.399823 1.391541 0.000000 4 C 2.773790 2.413778 1.390386 0.000000 5 C 2.430795 2.815929 2.428252 1.398540 0.000000 6 C 1.391307 2.411022 2.769380 2.394869 1.397668 7 H 2.144400 3.390055 3.854422 3.380663 2.147756 8 C 3.803977 4.324126 3.824921 2.548779 1.508915 9 C 4.949821 5.222938 4.441094 3.096576 2.605353 10 H 5.611750 6.047244 5.390789 4.087278 3.402473 11 H 4.755993 4.832229 3.970320 2.762381 2.627217 12 H 3.970301 4.782192 4.552365 3.412727 2.130488 13 H 3.857991 3.388882 2.138813 1.084376 2.154349 14 H 3.384720 2.149381 1.083996 2.144341 3.404773 15 H 2.152006 1.083407 2.152622 3.396530 3.899336 16 H 1.083945 2.149423 3.385673 3.857692 3.406916 17 H 5.697043 5.816949 4.857598 3.490757 3.280701 18 B 4.842101 5.224080 4.567031 3.278908 2.624394 19 H 5.013038 5.113163 4.279747 3.102249 2.934011 20 H 5.825633 6.338697 5.747249 4.454840 3.680431 6 7 8 9 10 6 C 0.000000 7 H 1.085076 0.000000 8 C 2.513948 2.700315 0.000000 9 C 3.784794 4.055697 1.578809 0.000000 10 H 4.369334 4.407621 2.209718 1.088336 0.000000 11 H 3.799010 4.258701 2.205761 1.089885 1.781935 12 H 2.583594 2.322074 1.089917 2.176183 2.303872 13 H 3.383774 4.285353 2.767640 2.840598 3.909653 14 H 3.853343 4.938397 4.691498 5.093124 6.087413 15 H 3.395011 4.286061 5.407464 6.275736 7.099887 16 H 2.145976 2.462197 4.659405 5.869111 6.431600 17 H 4.582802 4.923868 2.258872 1.102156 1.756723 18 B 3.651515 3.826346 1.552852 2.261346 2.885458 19 H 4.053804 4.467287 2.383270 2.914218 3.750692 20 H 4.555458 4.495918 2.383963 2.834026 3.071386 11 12 13 14 15 11 H 0.000000 12 H 2.844494 0.000000 13 H 2.462966 3.788841 0.000000 14 H 4.516056 5.509457 2.453233 0.000000 15 H 5.822342 5.843765 4.282006 2.480994 0.000000 16 H 5.710709 4.634334 4.941921 4.285554 2.482495 17 H 1.749887 3.003368 2.925150 5.357219 6.850810 18 B 3.123674 2.222143 3.170244 5.283428 6.274042 19 H 3.536037 3.262996 2.788274 4.813106 6.091869 20 H 3.866371 2.627264 4.316863 6.475621 7.392531 16 17 18 19 20 16 H 0.000000 17 H 6.670703 0.000000 18 B 5.703214 2.183240 0.000000 19 H 5.944051 2.540886 1.191693 0.000000 20 H 6.598486 2.641528 1.192418 2.061371 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6702051 1.0907503 0.9663807 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5417363671 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.91D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000066 -0.000082 0.000001 Rot= 1.000000 -0.000039 0.000014 0.000011 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399663638 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15963910D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 5.96D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.33D-04 4.18D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.18D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.90D-09 7.35D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.34D-12 2.47D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.35D-15 8.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 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 0.000076073 -0.000142629 0.000001999 2 6 0.000077585 -0.000131219 0.000001217 3 6 0.000069889 0.000077787 0.000007768 4 6 0.000065481 0.000226690 0.000010192 5 6 0.000062575 0.000183014 0.000009364 6 6 0.000074515 0.000029635 0.000003628 7 1 0.000006662 -0.000000711 0.000000268 8 6 0.000119172 0.000051139 0.000054800 9 6 -0.000278061 -0.000458689 0.000067618 10 1 0.000105408 0.000138998 -0.000007336 11 1 -0.000094443 -0.000171994 -0.000208572 12 1 0.000006791 0.000000583 0.000004660 13 1 0.000005753 0.000025886 -0.000000367 14 1 0.000005275 0.000007854 0.000000666 15 1 0.000006897 -0.000023458 -0.000000065 16 1 0.000006861 -0.000024691 0.000000256 17 1 -0.000148514 -0.000111620 0.000212600 18 5 -0.000132318 0.000260418 -0.000129401 19 1 -0.000051612 0.000060061 -0.000035808 20 1 0.000016008 0.000002944 0.000006511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458689 RMS 0.000113761 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000054( 1) 3 C 2 -0.000203( 2) 1 -0.000853( 20) 4 C 3 -0.000324( 3) 2 -0.001439( 21) 1 -0.002314( 38) 0 5 C 4 -0.000046( 4) 3 -0.001104( 22) 2 -0.001436( 39) 0 6 C 1 0.000116( 5) 2 -0.000056( 23) 3 -0.001528( 40) 0 7 H 6 -0.000000( 6) 1 0.000014( 24) 2 -0.000001( 41) 0 8 C 5 -0.000366( 7) 6 0.000091( 25) 1 -0.000123( 42) 0 9 C 8 -0.000111( 8) 5 -0.000992( 26) 6 0.001629( 43) 0 10 H 9 0.000023( 9) 8 0.000058( 27) 5 0.000302( 44) 0 11 H 9 -0.000148( 10) 8 -0.000023( 28) 5 0.000431( 45) 0 12 H 8 -0.000006( 11) 5 0.000012( 29) 6 0.000001( 46) 0 13 H 4 0.000005( 12) 5 -0.000007( 30) 6 0.000046( 47) 0 14 H 3 0.000001( 13) 4 -0.000011( 31) 5 0.000014( 48) 0 15 H 2 -0.000006( 14) 1 0.000007( 32) 6 0.000041( 49) 0 16 H 1 -0.000006( 15) 2 0.000007( 33) 3 -0.000044( 50) 0 17 H 9 -0.000132( 16) 2 -0.000520( 34) 3 0.000580( 51) 0 18 B 8 0.000098( 17) 2 -0.000454( 35) 3 -0.001058( 52) 0 19 H 18 0.000028( 18) 1 -0.000073( 36) 2 -0.000164( 53) 0 20 H 18 -0.000001( 19) 19 0.000001( 37) 1 0.000033( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002314500 RMS 0.000609302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Point Number: 132 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 5.16734 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314135 -0.105008 -0.266337 2 6 0 -2.325860 -0.106231 1.123834 3 6 0 -1.117986 -0.070136 1.813865 4 6 0 0.086631 -0.027537 1.120863 5 6 0 0.115351 -0.026308 -0.277383 6 6 0 -1.106025 -0.069257 -0.955504 7 1 0 -1.110123 -0.073875 -2.040563 8 6 0 1.402642 0.058587 -1.060125 9 6 0 2.568963 -0.863859 -0.529778 10 1 0 3.041278 -1.394249 -1.354468 11 1 0 2.180840 -1.579706 0.194726 12 1 0 1.207036 -0.213823 -2.097214 13 1 0 1.014961 0.014809 1.679690 14 1 0 -1.112814 -0.070975 2.897848 15 1 0 -3.264366 -0.136860 1.664243 16 1 0 -3.246559 -0.136522 -0.818178 17 1 0 3.368317 -0.310799 -0.010604 18 5 0 2.259644 1.345467 -0.914736 19 1 0 2.235438 1.965008 0.102972 20 1 0 3.036405 1.643599 -1.768940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390221 0.000000 3 C 2.399840 1.391548 0.000000 4 C 2.773807 2.413776 1.390385 0.000000 5 C 2.430785 2.815902 2.428242 1.398542 0.000000 6 C 1.391315 2.411018 2.769395 2.394884 1.397659 7 H 2.144409 3.390055 3.854438 3.380679 2.147755 8 C 3.804116 4.324184 3.824912 2.548727 1.508977 9 C 4.948727 5.221850 4.440298 3.096130 2.604881 10 H 5.614857 6.050383 5.393615 4.089633 3.404765 11 H 4.753117 4.831637 3.972741 2.766346 2.627200 12 H 3.970213 4.782058 4.552243 3.412628 2.130428 13 H 3.858012 3.388910 2.138850 1.084378 2.154327 14 H 3.384731 2.149384 1.083996 2.144349 3.404773 15 H 2.151998 1.083408 2.152622 3.396527 3.899310 16 H 1.083945 2.149422 3.385688 3.857709 3.406911 17 H 5.691925 5.809686 4.849075 3.482803 3.276262 18 B 4.841875 5.223987 4.567010 3.278840 2.624115 19 H 5.011983 5.112498 4.279535 3.102211 2.933391 20 H 5.826124 6.339080 5.747378 4.454753 3.680474 6 7 8 9 10 6 C 0.000000 7 H 1.085078 0.000000 8 C 2.514101 2.700518 0.000000 9 C 3.783936 4.054901 1.578758 0.000000 10 H 4.372059 4.410016 2.209637 1.088351 0.000000 11 H 3.795783 4.253762 2.205504 1.089946 1.781783 12 H 2.583535 2.322073 1.089965 2.175832 2.304239 13 H 3.383769 4.285339 2.767454 2.840551 3.911205 14 H 3.853358 4.938413 4.691466 5.092422 6.090133 15 H 3.395008 4.286061 5.407526 6.274549 7.103153 16 H 2.145989 2.462217 4.659580 5.867920 6.434778 17 H 4.579401 4.922732 2.258720 1.101991 1.756926 18 B 3.651141 3.825879 1.552948 2.263845 2.882770 19 H 4.052651 4.465934 2.383439 2.917893 3.749416 20 H 4.555796 4.496353 2.384085 2.835731 3.065996 11 12 13 14 15 11 H 0.000000 12 H 2.840232 0.000000 13 H 2.471209 3.788690 0.000000 14 H 4.520099 5.509333 2.453302 0.000000 15 H 5.821645 5.843621 4.282041 2.480987 0.000000 16 H 5.706612 4.634266 4.941943 4.285559 2.482485 17 H 1.749968 3.005741 2.915717 5.347630 6.843087 18 B 3.129498 2.222076 3.170321 5.283519 6.274002 19 H 3.546322 3.262780 2.789065 4.813247 6.091244 20 H 3.870100 2.627617 4.316509 6.475700 7.393003 16 17 18 19 20 16 H 0.000000 17 H 6.666268 0.000000 18 B 5.702972 2.188568 0.000000 19 H 5.942831 2.544723 1.191699 0.000000 20 H 6.599123 2.649827 1.192437 2.061288 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6682235 1.0908791 0.9666539 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5375741433 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.91D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000065 -0.000080 0.000001 Rot= 1.000000 -0.000039 0.000014 0.000011 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399683259 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15870577D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 5.96D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.33D-04 4.18D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.18D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.89D-09 7.36D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.30D-12 2.48D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.30D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 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 0.000076392 -0.000137411 0.000002639 2 6 0.000077801 -0.000124394 0.000001872 3 6 0.000070371 0.000076717 0.000008047 4 6 0.000066061 0.000218919 0.000010292 5 6 0.000063623 0.000177354 0.000009557 6 6 0.000075023 0.000028190 0.000004015 7 1 0.000006664 -0.000000796 0.000000299 8 6 0.000121440 0.000047466 0.000055802 9 6 -0.000276119 -0.000456633 0.000071187 10 1 0.000109656 0.000144257 -0.000004892 11 1 -0.000093821 -0.000174098 -0.000214742 12 1 0.000007223 -0.000000239 0.000004792 13 1 0.000005781 0.000024785 -0.000000311 14 1 0.000005347 0.000007724 0.000000688 15 1 0.000006901 -0.000022330 0.000000006 16 1 0.000006871 -0.000023829 0.000000308 17 1 -0.000153401 -0.000113626 0.000216852 18 5 -0.000138432 0.000263666 -0.000135510 19 1 -0.000052740 0.000060921 -0.000036862 20 1 0.000015360 0.000003356 0.000005961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456633 RMS 0.000114038 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000054( 1) 3 C 2 -0.000205( 2) 1 -0.000865( 20) 4 C 3 -0.000326( 3) 2 -0.001454( 21) 1 -0.002322( 38) 0 5 C 4 -0.000044( 4) 3 -0.001112( 22) 2 -0.001429( 39) 0 6 C 1 0.000117( 5) 2 -0.000056( 23) 3 -0.001540( 40) 0 7 H 6 -0.000000( 6) 1 0.000014( 24) 2 -0.000001( 41) 0 8 C 5 -0.000368( 7) 6 0.000096( 25) 1 -0.000097( 42) 0 9 C 8 -0.000110( 8) 5 -0.000997( 26) 6 0.001619( 43) 0 10 H 9 0.000022( 9) 8 0.000065( 27) 5 0.000313( 44) 0 11 H 9 -0.000153( 10) 8 -0.000018( 28) 5 0.000437( 45) 0 12 H 8 -0.000006( 11) 5 0.000013( 29) 6 -0.000000( 46) 0 13 H 4 0.000005( 12) 5 -0.000007( 30) 6 0.000044( 47) 0 14 H 3 0.000001( 13) 4 -0.000011( 31) 5 0.000014( 48) 0 15 H 2 -0.000006( 14) 1 0.000007( 32) 6 0.000039( 49) 0 16 H 1 -0.000006( 15) 2 0.000007( 33) 3 -0.000042( 50) 0 17 H 9 -0.000136( 16) 2 -0.000536( 34) 3 0.000590( 51) 0 18 B 8 0.000095( 17) 2 -0.000459( 35) 3 -0.001092( 52) 0 19 H 18 0.000028( 18) 1 -0.000074( 36) 2 -0.000167( 53) 0 20 H 18 -0.000000( 19) 19 0.000000( 37) 1 0.000031( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002321614 RMS 0.000612822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Point Number: 133 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 5.20649 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313875 -0.105464 -0.266328 2 6 0 -2.325597 -0.106641 1.123841 3 6 0 -1.117748 -0.069878 1.813893 4 6 0 0.086856 -0.026809 1.120899 5 6 0 0.115569 -0.025717 -0.277350 6 6 0 -1.105770 -0.069163 -0.955489 7 1 0 -1.109853 -0.073908 -2.040550 8 6 0 1.403057 0.058744 -1.059939 9 6 0 2.567987 -0.865351 -0.529579 10 1 0 3.046096 -1.388753 -1.355415 11 1 0 2.176525 -1.587594 0.186827 12 1 0 1.207328 -0.213846 -2.097009 13 1 0 1.015203 0.015785 1.679680 14 1 0 -1.112598 -0.070666 2.897877 15 1 0 -3.264090 -0.137738 1.664245 16 1 0 -3.246284 -0.137466 -0.818166 17 1 0 3.362821 -0.314797 -0.001235 18 5 0 2.259116 1.346447 -0.915250 19 1 0 2.233293 1.967500 0.101503 20 1 0 3.037030 1.643738 -1.768725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390218 0.000000 3 C 2.399856 1.391554 0.000000 4 C 2.773823 2.413775 1.390383 0.000000 5 C 2.430777 2.815878 2.428233 1.398544 0.000000 6 C 1.391323 2.411015 2.769408 2.394898 1.397651 7 H 2.144419 3.390055 3.854454 3.380694 2.147756 8 C 3.804257 4.324246 3.824906 2.548677 1.509041 9 C 4.947657 5.220785 4.439513 3.095681 2.604412 10 H 5.618028 6.053561 5.396438 4.091959 3.407064 11 H 4.750342 4.831181 3.975303 2.770425 2.627254 12 H 3.970141 4.781937 4.552127 3.412531 2.130373 13 H 3.858032 3.388936 2.138885 1.084380 2.154306 14 H 3.384740 2.149387 1.083996 2.144356 3.404773 15 H 2.151990 1.083409 2.152623 3.396523 3.899286 16 H 1.083945 2.149420 3.385701 3.857725 3.406908 17 H 5.686737 5.802346 4.840473 3.474777 3.271767 18 B 4.841631 5.223882 4.566991 3.278788 2.623842 19 H 5.010910 5.111821 4.279330 3.102198 2.932781 20 H 5.826585 6.339442 5.747504 4.454680 3.680518 6 7 8 9 10 6 C 0.000000 7 H 1.085079 0.000000 8 C 2.514256 2.700725 0.000000 9 C 3.783094 4.054124 1.578700 0.000000 10 H 4.374843 4.412499 2.209555 1.088368 0.000000 11 H 3.792621 4.248851 2.205245 1.090007 1.781630 12 H 2.583490 2.322090 1.090014 2.175474 2.304655 13 H 3.383764 4.285327 2.767271 2.840487 3.912679 14 H 3.853372 4.938429 4.691436 5.091726 6.092830 15 H 3.395005 4.286061 5.407592 6.273389 7.106465 16 H 2.146002 2.462235 4.659756 5.866758 6.438044 17 H 4.575942 4.921550 2.258553 1.101825 1.757128 18 B 3.650757 3.825397 1.553046 2.266317 2.880000 19 H 4.051490 4.464568 2.383609 2.921529 3.748026 20 H 4.556113 4.496758 2.384209 2.837431 3.060541 11 12 13 14 15 11 H 0.000000 12 H 2.835918 0.000000 13 H 2.479537 3.788539 0.000000 14 H 4.524288 5.509214 2.453367 0.000000 15 H 5.821094 5.843493 4.282074 2.480981 0.000000 16 H 5.702608 4.634214 4.941963 4.285564 2.482475 17 H 1.750052 3.008091 2.906213 5.337961 6.835286 18 B 3.135282 2.222009 3.170433 5.283616 6.273947 19 H 3.556571 3.262565 2.789907 4.813399 6.090601 20 H 3.873779 2.627964 4.316192 6.475782 7.393446 16 17 18 19 20 16 H 0.000000 17 H 6.661764 0.000000 18 B 5.702706 2.193928 0.000000 19 H 5.941586 2.548581 1.191705 0.000000 20 H 6.599718 2.658198 1.192456 2.061205 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6662617 1.0910067 0.9669237 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5334137776 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.91D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000064 -0.000078 0.000000 Rot= 1.000000 -0.000039 0.000014 0.000011 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399703242 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15765054D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 5.97D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.34D-04 4.19D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.18D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.88D-09 7.37D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.26D-12 2.48D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.23D-15 8.26D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 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 0.000077084 -0.000132331 0.000003073 2 6 0.000078143 -0.000118042 0.000002313 3 6 0.000070842 0.000075591 0.000008360 4 6 0.000066749 0.000211590 0.000010671 5 6 0.000065025 0.000172119 0.000010031 6 6 0.000076035 0.000027104 0.000004439 7 1 0.000006728 -0.000000842 0.000000334 8 6 0.000124294 0.000043860 0.000057297 9 6 -0.000275008 -0.000456177 0.000074910 10 1 0.000113825 0.000149383 -0.000002391 11 1 -0.000093294 -0.000176349 -0.000221019 12 1 0.000007676 -0.000001035 0.000004961 13 1 0.000005808 0.000023736 -0.000000217 14 1 0.000005400 0.000007577 0.000000714 15 1 0.000006908 -0.000021284 0.000000043 16 1 0.000006922 -0.000022994 0.000000328 17 1 -0.000158352 -0.000115938 0.000221153 18 5 -0.000145388 0.000268148 -0.000142281 19 1 -0.000053918 0.000061911 -0.000037985 20 1 0.000014520 0.000003971 0.000005267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456177 RMS 0.000114681 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000054( 1) 3 C 2 -0.000208( 2) 1 -0.000882( 20) 4 C 3 -0.000328( 3) 2 -0.001473( 21) 1 -0.002337( 38) 0 5 C 4 -0.000043( 4) 3 -0.001123( 22) 2 -0.001427( 39) 0 6 C 1 0.000119( 5) 2 -0.000057( 23) 3 -0.001556( 40) 0 7 H 6 -0.000000( 6) 1 0.000014( 24) 2 -0.000001( 41) 0 8 C 5 -0.000371( 7) 6 0.000100( 25) 1 -0.000074( 42) 0 9 C 8 -0.000108( 8) 5 -0.001004( 26) 6 0.001615( 43) 0 10 H 9 0.000021( 9) 8 0.000072( 27) 5 0.000324( 44) 0 11 H 9 -0.000158( 10) 8 -0.000014( 28) 5 0.000444( 45) 0 12 H 8 -0.000006( 11) 5 0.000014( 29) 6 -0.000002( 46) 0 13 H 4 0.000005( 12) 5 -0.000007( 30) 6 0.000042( 47) 0 14 H 3 0.000001( 13) 4 -0.000011( 31) 5 0.000013( 48) 0 15 H 2 -0.000006( 14) 1 0.000007( 32) 6 0.000038( 49) 0 16 H 1 -0.000006( 15) 2 0.000007( 33) 3 -0.000041( 50) 0 17 H 9 -0.000139( 16) 2 -0.000551( 34) 3 0.000600( 51) 0 18 B 8 0.000092( 17) 2 -0.000467( 35) 3 -0.001132( 52) 0 19 H 18 0.000028( 18) 1 -0.000075( 36) 2 -0.000169( 53) 0 20 H 18 0.000001( 19) 19 -0.000001( 37) 1 0.000030( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002337374 RMS 0.000618377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Point Number: 134 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 5.24563 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313618 -0.105895 -0.266317 2 6 0 -2.325337 -0.107023 1.123849 3 6 0 -1.117512 -0.069629 1.813922 4 6 0 0.087079 -0.026119 1.120935 5 6 0 0.115788 -0.025154 -0.277316 6 6 0 -1.105515 -0.069074 -0.955474 7 1 0 -1.109585 -0.073942 -2.040536 8 6 0 1.403474 0.058885 -1.059751 9 6 0 2.567032 -0.866816 -0.529371 10 1 0 3.050999 -1.383163 -1.356258 11 1 0 2.172301 -1.595439 0.178826 12 1 0 1.207633 -0.213900 -2.096801 13 1 0 1.015442 0.016701 1.679675 14 1 0 -1.112384 -0.070370 2.897905 15 1 0 -3.263819 -0.138560 1.664248 16 1 0 -3.246012 -0.138359 -0.818154 17 1 0 3.357238 -0.318810 0.008141 18 5 0 2.258572 1.347426 -0.915780 19 1 0 2.231142 1.969986 0.100017 20 1 0 3.037605 1.643902 -1.768543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390216 0.000000 3 C 2.399870 1.391560 0.000000 4 C 2.773838 2.413773 1.390382 0.000000 5 C 2.430772 2.815857 2.428226 1.398546 0.000000 6 C 1.391332 2.411014 2.769421 2.394911 1.397643 7 H 2.144428 3.390056 3.854469 3.380708 2.147758 8 C 3.804401 4.324311 3.824903 2.548630 1.509107 9 C 4.946608 5.219740 4.438737 3.095230 2.603944 10 H 5.621254 6.056768 5.399249 4.094249 3.409365 11 H 4.747669 4.830858 3.978002 2.774615 2.627376 12 H 3.970081 4.781828 4.552018 3.412437 2.130323 13 H 3.858050 3.388960 2.138917 1.084381 2.154285 14 H 3.384750 2.149390 1.083996 2.144363 3.404773 15 H 2.151983 1.083409 2.152624 3.396520 3.899266 16 H 1.083945 2.149419 3.385714 3.857740 3.406907 17 H 5.681484 5.794938 4.831803 3.466687 3.267219 18 B 4.841370 5.223765 4.566975 3.278752 2.623573 19 H 5.009823 5.111135 4.279134 3.102211 2.932182 20 H 5.827011 6.339780 5.747629 4.454622 3.680560 6 7 8 9 10 6 C 0.000000 7 H 1.085081 0.000000 8 C 2.514413 2.700935 0.000000 9 C 3.782268 4.053366 1.578635 0.000000 10 H 4.377678 4.415060 2.209470 1.088385 0.000000 11 H 3.789525 4.243971 2.204983 1.090067 1.781475 12 H 2.583458 2.322123 1.090064 2.175109 2.305120 13 H 3.383759 4.285315 2.767093 2.840408 3.914077 14 H 3.853386 4.938444 4.691406 5.091036 6.095497 15 H 3.395003 4.286062 5.407660 6.272251 7.109811 16 H 2.146016 2.462252 4.659935 5.865622 6.441385 17 H 4.572427 4.920320 2.258371 1.101660 1.757331 18 B 3.650360 3.824898 1.553144 2.268771 2.877165 19 H 4.050322 4.463190 2.383778 2.925131 3.746532 20 H 4.556403 4.497127 2.384334 2.839135 3.055042 11 12 13 14 15 11 H 0.000000 12 H 2.831556 0.000000 13 H 2.487944 3.788388 0.000000 14 H 4.528618 5.509099 2.453428 0.000000 15 H 5.820685 5.843377 4.282104 2.480975 0.000000 16 H 5.698698 4.634177 4.941981 4.285568 2.482466 17 H 1.750140 3.010413 2.896654 5.328225 6.827414 18 B 3.141028 2.221941 3.170582 5.283719 6.273875 19 H 3.566780 3.262351 2.790801 4.813564 6.089942 20 H 3.877412 2.628303 4.315916 6.475869 7.393860 16 17 18 19 20 16 H 0.000000 17 H 6.657194 0.000000 18 B 5.702414 2.199327 0.000000 19 H 5.940317 2.552473 1.191711 0.000000 20 H 6.600267 2.666648 1.192474 2.061123 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6643141 1.0911332 0.9671906 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5292351629 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.91D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000064 -0.000075 0.000000 Rot= 1.000000 -0.000040 0.000014 0.000011 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399723613 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15647499D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 5.98D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.35D-04 4.19D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.18D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.87D-09 7.37D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.22D-12 2.48D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.17D-15 8.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 342 with 63 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 0.000078115 -0.000127389 0.000003316 2 6 0.000078588 -0.000112125 0.000002555 3 6 0.000071288 0.000074418 0.000008708 4 6 0.000067525 0.000204671 0.000011316 5 6 0.000066748 0.000167265 0.000010775 6 6 0.000077510 0.000026332 0.000004904 7 1 0.000006848 -0.000000852 0.000000371 8 6 0.000127676 0.000040320 0.000059249 9 6 -0.000274651 -0.000457148 0.000078738 10 1 0.000117924 0.000154395 0.000000173 11 1 -0.000092837 -0.000178719 -0.000227404 12 1 0.000008147 -0.000001803 0.000005164 13 1 0.000005835 0.000022736 -0.000000088 14 1 0.000005433 0.000007417 0.000000742 15 1 0.000006917 -0.000020313 0.000000048 16 1 0.000007010 -0.000022187 0.000000318 17 1 -0.000163368 -0.000118535 0.000225487 18 5 -0.000153076 0.000273726 -0.000149641 19 1 -0.000055130 0.000063014 -0.000039165 20 1 0.000013497 0.000004778 0.000004434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457148 RMS 0.000115657 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000054( 1) 3 C 2 -0.000212( 2) 1 -0.000902( 20) 4 C 3 -0.000331( 3) 2 -0.001496( 21) 1 -0.002361( 38) 0 5 C 4 -0.000040( 4) 3 -0.001137( 22) 2 -0.001430( 39) 0 6 C 1 0.000120( 5) 2 -0.000060( 23) 3 -0.001576( 40) 0 7 H 6 -0.000000( 6) 1 0.000014( 24) 2 -0.000001( 41) 0 8 C 5 -0.000374( 7) 6 0.000101( 25) 1 -0.000052( 42) 0 9 C 8 -0.000106( 8) 5 -0.001014( 26) 6 0.001614( 43) 0 10 H 9 0.000020( 9) 8 0.000078( 27) 5 0.000334( 44) 0 11 H 9 -0.000164( 10) 8 -0.000010( 28) 5 0.000451( 45) 0 12 H 8 -0.000006( 11) 5 0.000015( 29) 6 -0.000003( 46) 0 13 H 4 0.000006( 12) 5 -0.000007( 30) 6 0.000040( 47) 0 14 H 3 0.000001( 13) 4 -0.000011( 31) 5 0.000013( 48) 0 15 H 2 -0.000006( 14) 1 0.000007( 32) 6 0.000036( 49) 0 16 H 1 -0.000006( 15) 2 0.000007( 33) 3 -0.000039( 50) 0 17 H 9 -0.000144( 16) 2 -0.000566( 34) 3 0.000611( 51) 0 18 B 8 0.000089( 17) 2 -0.000476( 35) 3 -0.001177( 52) 0 19 H 18 0.000029( 18) 1 -0.000076( 36) 2 -0.000172( 53) 0 20 H 18 0.000001( 19) 19 -0.000003( 37) 1 0.000028( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002360848 RMS 0.000625746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Point Number: 135 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 5.28478 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313361 -0.106301 -0.266306 2 6 0 -2.325080 -0.107379 1.123857 3 6 0 -1.117280 -0.069389 1.813951 4 6 0 0.087299 -0.025464 1.120973 5 6 0 0.116009 -0.024618 -0.277279 6 6 0 -1.105260 -0.068990 -0.955457 7 1 0 -1.109316 -0.073975 -2.040521 8 6 0 1.403895 0.059012 -1.059559 9 6 0 2.566095 -0.868255 -0.529154 10 1 0 3.055973 -1.377491 -1.356994 11 1 0 2.168168 -1.603235 0.170729 12 1 0 1.207951 -0.213982 -2.096589 13 1 0 1.015677 0.017562 1.679676 14 1 0 -1.112173 -0.070086 2.897935 15 1 0 -3.263553 -0.139330 1.664250 16 1 0 -3.245740 -0.139203 -0.818144 17 1 0 3.351571 -0.322847 0.017514 18 5 0 2.258010 1.348407 -0.916327 19 1 0 2.228987 1.972467 0.098512 20 1 0 3.038125 1.644098 -1.768398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390213 0.000000 3 C 2.399884 1.391566 0.000000 4 C 2.773851 2.413772 1.390381 0.000000 5 C 2.430768 2.815838 2.428219 1.398547 0.000000 6 C 1.391341 2.411013 2.769434 2.394922 1.397637 7 H 2.144437 3.390057 3.854483 3.380722 2.147761 8 C 3.804547 4.324378 3.824901 2.548584 1.509174 9 C 4.945579 5.218714 4.437970 3.094777 2.603476 10 H 5.624524 6.059995 5.402042 4.096501 3.411663 11 H 4.745094 4.830664 3.980833 2.778910 2.627566 12 H 3.970034 4.781730 4.551914 3.412345 2.130278 13 H 3.858067 3.388982 2.138947 1.084382 2.154264 14 H 3.384758 2.149392 1.083996 2.144369 3.404774 15 H 2.151976 1.083410 2.152624 3.396517 3.899248 16 H 1.083945 2.149417 3.385726 3.857754 3.406907 17 H 5.676170 5.787469 4.823075 3.458544 3.262623 18 B 4.841089 5.223637 4.566962 3.278734 2.623309 19 H 5.008722 5.110442 4.278949 3.102253 2.931594 20 H 5.827400 6.340094 5.747752 4.454579 3.680600 6 7 8 9 10 6 C 0.000000 7 H 1.085083 0.000000 8 C 2.514574 2.701148 0.000000 9 C 3.781455 4.052623 1.578563 0.000000 10 H 4.380555 4.417691 2.209382 1.088403 0.000000 11 H 3.786494 4.239123 2.204719 1.090127 1.781319 12 H 2.583437 2.322170 1.090115 2.174736 2.305631 13 H 3.383753 4.285304 2.766919 2.840316 3.915399 14 H 3.853398 4.938458 4.691378 5.090351 6.098129 15 H 3.395003 4.286063 5.407731 6.271136 7.113183 16 H 2.146029 2.462269 4.660116 5.864508 6.444789 17 H 4.568858 4.919041 2.258173 1.101494 1.757534 18 B 3.649949 3.824378 1.553244 2.271213 2.874274 19 H 4.049147 4.461799 2.383949 2.928704 3.744946 20 H 4.556664 4.497454 2.384462 2.840855 3.049519 11 12 13 14 15 11 H 0.000000 12 H 2.827148 0.000000 13 H 2.496425 3.788239 0.000000 14 H 4.533083 5.508988 2.453484 0.000000 15 H 5.820414 5.843272 4.282133 2.480969 0.000000 16 H 5.694880 4.634153 4.941998 4.285572 2.482458 17 H 1.750231 3.012705 2.887051 5.318433 6.819479 18 B 3.146736 2.221869 3.170768 5.283829 6.273787 19 H 3.576947 3.262137 2.791747 4.813745 6.089270 20 H 3.881006 2.628632 4.315684 6.475961 7.394244 16 17 18 19 20 16 H 0.000000 17 H 6.652561 0.000000 18 B 5.702095 2.204773 0.000000 19 H 5.939027 2.556408 1.191718 0.000000 20 H 6.600766 2.675183 1.192493 2.061040 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6623755 1.0912589 0.9674552 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5250215109 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.91D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000063 -0.000073 -0.000000 Rot= 1.000000 -0.000040 0.000014 0.000010 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399744396 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15518294D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 5.99D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.37D-04 4.19D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.18D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.86D-09 7.38D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.18D-12 2.49D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.11D-15 8.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 342 with 63 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 0.000079452 -0.000122580 0.000003383 2 6 0.000079117 -0.000106603 0.000002614 3 6 0.000071699 0.000073208 0.000009091 4 6 0.000068371 0.000198128 0.000012212 5 6 0.000068760 0.000162749 0.000011775 6 6 0.000079407 0.000025830 0.000005409 7 1 0.000007020 -0.000000833 0.000000412 8 6 0.000131533 0.000036851 0.000061627 9 6 -0.000274980 -0.000459395 0.000082636 10 1 0.000121956 0.000159304 0.000002805 11 1 -0.000092431 -0.000181182 -0.000233894 12 1 0.000008635 -0.000002542 0.000005399 13 1 0.000005860 0.000021781 0.000000075 14 1 0.000005447 0.000007247 0.000000774 15 1 0.000006927 -0.000019411 0.000000024 16 1 0.000007132 -0.000021405 0.000000280 17 1 -0.000168446 -0.000121399 0.000229835 18 5 -0.000161397 0.000280274 -0.000157527 19 1 -0.000056362 0.000064215 -0.000040395 20 1 0.000012299 0.000005763 0.000003467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459395 RMS 0.000116936 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000053( 1) 3 C 2 -0.000217( 2) 1 -0.000926( 20) 4 C 3 -0.000334( 3) 2 -0.001523( 21) 1 -0.002391( 38) 0 5 C 4 -0.000037( 4) 3 -0.001151( 22) 2 -0.001436( 39) 0 6 C 1 0.000121( 5) 2 -0.000065( 23) 3 -0.001598( 40) 0 7 H 6 -0.000000( 6) 1 0.000014( 24) 2 -0.000001( 41) 0 8 C 5 -0.000379( 7) 6 0.000100( 25) 1 -0.000033( 42) 0 9 C 8 -0.000105( 8) 5 -0.001026( 26) 6 0.001618( 43) 0 10 H 9 0.000020( 9) 8 0.000085( 27) 5 0.000345( 44) 0 11 H 9 -0.000169( 10) 8 -0.000005( 28) 5 0.000458( 45) 0 12 H 8 -0.000007( 11) 5 0.000016( 29) 6 -0.000005( 46) 0 13 H 4 0.000006( 12) 5 -0.000006( 30) 6 0.000038( 47) 0 14 H 3 0.000001( 13) 4 -0.000011( 31) 5 0.000013( 48) 0 15 H 2 -0.000006( 14) 1 0.000007( 32) 6 0.000034( 49) 0 16 H 1 -0.000006( 15) 2 0.000007( 33) 3 -0.000038( 50) 0 17 H 9 -0.000148( 16) 2 -0.000581( 34) 3 0.000622( 51) 0 18 B 8 0.000087( 17) 2 -0.000488( 35) 3 -0.001227( 52) 0 19 H 18 0.000029( 18) 1 -0.000077( 36) 2 -0.000174( 53) 0 20 H 18 0.000002( 19) 19 -0.000005( 37) 1 0.000025( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002391207 RMS 0.000634736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Point Number: 136 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 5.32392 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313106 -0.106685 -0.266296 2 6 0 -2.324827 -0.107710 1.123865 3 6 0 -1.117051 -0.069158 1.813981 4 6 0 0.087519 -0.024842 1.121013 5 6 0 0.116232 -0.024106 -0.277240 6 6 0 -1.105003 -0.068908 -0.955439 7 1 0 -1.109045 -0.074006 -2.040504 8 6 0 1.404320 0.059126 -1.059363 9 6 0 2.565175 -0.869674 -0.528929 10 1 0 3.061007 -1.371748 -1.357624 11 1 0 2.164127 -1.610979 0.162543 12 1 0 1.208281 -0.214091 -2.096371 13 1 0 1.015908 0.018369 1.679683 14 1 0 -1.111967 -0.069815 2.897965 15 1 0 -3.263292 -0.140050 1.664251 16 1 0 -3.245469 -0.140001 -0.818135 17 1 0 3.345827 -0.326914 0.026874 18 5 0 2.257430 1.349392 -0.916890 19 1 0 2.226828 1.974944 0.096990 20 1 0 3.038586 1.644330 -1.768295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390210 0.000000 3 C 2.399897 1.391571 0.000000 4 C 2.773864 2.413771 1.390379 0.000000 5 C 2.430765 2.815822 2.428213 1.398548 0.000000 6 C 1.391351 2.411012 2.769446 2.394933 1.397632 7 H 2.144445 3.390058 3.854496 3.380736 2.147765 8 C 3.804695 4.324449 3.824902 2.548541 1.509244 9 C 4.944568 5.217704 4.437211 3.094322 2.603009 10 H 5.627830 6.063233 5.404811 4.098711 3.413953 11 H 4.742617 4.830597 3.983791 2.783307 2.627822 12 H 3.969997 4.781641 4.551816 3.412255 2.130236 13 H 3.858082 3.389003 2.138974 1.084382 2.154244 14 H 3.384766 2.149395 1.083997 2.144375 3.404774 15 H 2.151970 1.083411 2.152625 3.396514 3.899232 16 H 1.083945 2.149416 3.385737 3.857766 3.406909 17 H 5.670799 5.779944 4.814298 3.450356 3.257984 18 B 4.840788 5.223496 4.566953 3.278733 2.623048 19 H 5.007610 5.109745 4.278777 3.102324 2.931018 20 H 5.827749 6.340381 5.747874 4.454552 3.680636 6 7 8 9 10 6 C 0.000000 7 H 1.085085 0.000000 8 C 2.514736 2.701364 0.000000 9 C 3.780654 4.051893 1.578484 0.000000 10 H 4.383468 4.420384 2.209292 1.088423 0.000000 11 H 3.783527 4.234307 2.204452 1.090186 1.781160 12 H 2.583426 2.322229 1.090167 2.174356 2.306190 13 H 3.383747 4.285294 2.766749 2.840214 3.916643 14 H 3.853410 4.938472 4.691351 5.089671 6.100720 15 H 3.395003 4.286065 5.407804 6.270041 7.116570 16 H 2.146043 2.462285 4.660298 5.863415 6.448247 17 H 4.565237 4.917713 2.257960 1.101328 1.757736 18 B 3.649523 3.823837 1.553346 2.273648 2.871339 19 H 4.047967 4.460396 2.384121 2.932252 3.743275 20 H 4.556890 4.497735 2.384592 2.842597 3.043991 11 12 13 14 15 11 H 0.000000 12 H 2.822699 0.000000 13 H 2.504975 3.788090 0.000000 14 H 4.537677 5.508880 2.453536 0.000000 15 H 5.820278 5.843178 4.282159 2.480964 0.000000 16 H 5.691154 4.634141 4.942014 4.285575 2.482450 17 H 1.750326 3.014963 2.877416 5.308596 6.811488 18 B 3.152408 2.221794 3.170992 5.283948 6.273683 19 H 3.587070 3.261924 2.792746 4.813943 6.088590 20 H 3.884565 2.628950 4.315498 6.476061 7.394596 16 17 18 19 20 16 H 0.000000 17 H 6.647868 0.000000 18 B 5.701749 2.210272 0.000000 19 H 5.937717 2.560395 1.191724 0.000000 20 H 6.601211 2.683809 1.192511 2.060958 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6604418 1.0913838 0.9677179 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5207590004 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.91D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000063 -0.000072 -0.000000 Rot= 1.000000 -0.000040 0.000014 0.000010 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399765610 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15444330D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.00D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.38D-04 4.19D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.18D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.86D-09 7.38D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.13D-12 2.48D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.05D-15 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 342 with 63 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 0.000081066 -0.000117905 0.000003288 2 6 0.000079717 -0.000101444 0.000002505 3 6 0.000072067 0.000071971 0.000009509 4 6 0.000069272 0.000191934 0.000013342 5 6 0.000071035 0.000158537 0.000013015 6 6 0.000081689 0.000025561 0.000005954 7 1 0.000007240 -0.000000788 0.000000456 8 6 0.000135819 0.000033456 0.000064402 9 6 -0.000275937 -0.000462780 0.000086575 10 1 0.000125921 0.000164118 0.000005512 11 1 -0.000092061 -0.000183713 -0.000240482 12 1 0.000009138 -0.000003249 0.000005662 13 1 0.000005883 0.000020871 0.000000268 14 1 0.000005442 0.000007068 0.000000809 15 1 0.000006936 -0.000018571 -0.000000028 16 1 0.000007286 -0.000020648 0.000000216 17 1 -0.000173585 -0.000124513 0.000234180 18 5 -0.000170259 0.000287683 -0.000165885 19 1 -0.000057600 0.000065499 -0.000041668 20 1 0.000010934 0.000006913 0.000002370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462780 RMS 0.000118489 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000051( 1) 3 C 2 -0.000222( 2) 1 -0.000953( 20) 4 C 3 -0.000337( 3) 2 -0.001552( 21) 1 -0.002428( 38) 0 5 C 4 -0.000033( 4) 3 -0.001168( 22) 2 -0.001446( 39) 0 6 C 1 0.000122( 5) 2 -0.000072( 23) 3 -0.001622( 40) 0 7 H 6 -0.000001( 6) 1 0.000015( 24) 2 -0.000001( 41) 0 8 C 5 -0.000384( 7) 6 0.000097( 25) 1 -0.000015( 42) 0 9 C 8 -0.000103( 8) 5 -0.001040( 26) 6 0.001625( 43) 0 10 H 9 0.000019( 9) 8 0.000092( 27) 5 0.000355( 44) 0 11 H 9 -0.000174( 10) 8 -0.000001( 28) 5 0.000465( 45) 0 12 H 8 -0.000007( 11) 5 0.000017( 29) 6 -0.000006( 46) 0 13 H 4 0.000006( 12) 5 -0.000006( 30) 6 0.000037( 47) 0 14 H 3 0.000001( 13) 4 -0.000011( 31) 5 0.000013( 48) 0 15 H 2 -0.000006( 14) 1 0.000007( 32) 6 0.000033( 49) 0 16 H 1 -0.000007( 15) 2 0.000007( 33) 3 -0.000036( 50) 0 17 H 9 -0.000153( 16) 2 -0.000596( 34) 3 0.000633( 51) 0 18 B 8 0.000084( 17) 2 -0.000501( 35) 3 -0.001281( 52) 0 19 H 18 0.000029( 18) 1 -0.000077( 36) 2 -0.000177( 53) 0 20 H 18 0.000003( 19) 19 -0.000008( 37) 1 0.000023( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002427731 RMS 0.000645177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Point Number: 137 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 5.36306 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312850 -0.107045 -0.266286 2 6 0 -2.324578 -0.108019 1.123872 3 6 0 -1.116825 -0.068935 1.814011 4 6 0 0.087736 -0.024253 1.121057 5 6 0 0.116458 -0.023618 -0.277197 6 6 0 -1.104744 -0.068828 -0.955419 7 1 0 -1.108771 -0.074035 -2.040486 8 6 0 1.404751 0.059226 -1.059162 9 6 0 2.564270 -0.871074 -0.528697 10 1 0 3.066093 -1.365945 -1.358146 11 1 0 2.160177 -1.618668 0.154273 12 1 0 1.208624 -0.214223 -2.096148 13 1 0 1.016135 0.019127 1.679697 14 1 0 -1.111765 -0.069555 2.897996 15 1 0 -3.263035 -0.140726 1.664249 16 1 0 -3.245196 -0.140754 -0.818129 17 1 0 3.340008 -0.331015 0.036212 18 5 0 2.256831 1.350384 -0.917472 19 1 0 2.224669 1.977419 0.095451 20 1 0 3.038983 1.644602 -1.768236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390208 0.000000 3 C 2.399909 1.391576 0.000000 4 C 2.773876 2.413769 1.390378 0.000000 5 C 2.430764 2.815808 2.428208 1.398549 0.000000 6 C 1.391361 2.411013 2.769457 2.394943 1.397628 7 H 2.144454 3.390060 3.854509 3.380749 2.147770 8 C 3.804846 4.324523 3.824905 2.548500 1.509315 9 C 4.943571 5.216710 4.436459 3.093867 2.602541 10 H 5.631164 6.066475 5.407552 4.100877 3.416232 11 H 4.740236 4.830653 3.986872 2.787802 2.628144 12 H 3.969970 4.781560 4.551721 3.412167 2.130197 13 H 3.858096 3.389021 2.138998 1.084382 2.154224 14 H 3.384773 2.149397 1.083997 2.144381 3.404775 15 H 2.151965 1.083411 2.152626 3.396512 3.899218 16 H 1.083946 2.149414 3.385747 3.857779 3.406912 17 H 5.665375 5.772371 4.805478 3.442131 3.253305 18 B 4.840468 5.223345 4.566949 3.278749 2.622791 19 H 5.006488 5.109045 4.278621 3.102424 2.930455 20 H 5.828056 6.340643 5.747995 4.454542 3.680667 6 7 8 9 10 6 C 0.000000 7 H 1.085087 0.000000 8 C 2.514901 2.701582 0.000000 9 C 3.779862 4.051174 1.578397 0.000000 10 H 4.386409 4.423133 2.209199 1.088443 0.000000 11 H 3.780626 4.229525 2.204183 1.090245 1.781000 12 H 2.583423 2.322298 1.090220 2.173967 2.306795 13 H 3.383741 4.285285 2.766583 2.840103 3.917811 14 H 3.853422 4.938485 4.691326 5.088997 6.103267 15 H 3.395004 4.286067 5.407881 6.268964 7.119964 16 H 2.146056 2.462300 4.660482 5.862341 6.451750 17 H 4.561568 4.916335 2.257732 1.101161 1.757937 18 B 3.649081 3.823272 1.553449 2.276080 2.868369 19 H 4.046782 4.458981 2.384295 2.935780 3.741527 20 H 4.557081 4.497966 2.384726 2.844370 3.038471 11 12 13 14 15 11 H 0.000000 12 H 2.818211 0.000000 13 H 2.513588 3.787943 0.000000 14 H 4.542397 5.508775 2.453584 0.000000 15 H 5.820273 5.843092 4.282183 2.480960 0.000000 16 H 5.687517 4.634139 4.942028 4.285579 2.482443 17 H 1.750425 3.017184 2.867757 5.298722 6.803448 18 B 3.158044 2.221714 3.171255 5.284076 6.273565 19 H 3.597146 3.261710 2.793796 4.814161 6.087903 20 H 3.888093 2.629253 4.315360 6.476169 7.394916 16 17 18 19 20 16 H 0.000000 17 H 6.643118 0.000000 18 B 5.701374 2.215826 0.000000 19 H 5.936389 2.564441 1.191730 0.000000 20 H 6.601599 2.692529 1.192529 2.060875 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6585093 1.0915081 0.9679791 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5164364304 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.91D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000062 -0.000070 -0.000001 Rot= 1.000000 -0.000040 0.000014 0.000010 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399787274 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15585357D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.00D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.39D-04 4.20D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.18D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.85D-09 7.37D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.09D-12 2.48D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.99D-15 8.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 342 with 63 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 0.000082929 -0.000113359 0.000003045 2 6 0.000080373 -0.000096615 0.000002241 3 6 0.000072387 0.000070714 0.000009962 4 6 0.000070217 0.000186063 0.000014693 5 6 0.000073544 0.000154597 0.000014482 6 6 0.000084321 0.000025492 0.000006539 7 1 0.000007503 -0.000000721 0.000000503 8 6 0.000140490 0.000030141 0.000067547 9 6 -0.000277473 -0.000467186 0.000090534 10 1 0.000129817 0.000168841 0.000008298 11 1 -0.000091711 -0.000186290 -0.000247164 12 1 0.000009653 -0.000003923 0.000005951 13 1 0.000005905 0.000020003 0.000000488 14 1 0.000005419 0.000006882 0.000000846 15 1 0.000006945 -0.000017787 -0.000000104 16 1 0.000007467 -0.000019913 0.000000128 17 1 -0.000178783 -0.000127862 0.000238505 18 5 -0.000179579 0.000295852 -0.000174665 19 1 -0.000058832 0.000066857 -0.000042978 20 1 0.000009409 0.000008215 0.000001146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467186 RMS 0.000120291 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000049( 1) 3 C 2 -0.000228( 2) 1 -0.000983( 20) 4 C 3 -0.000340( 3) 2 -0.001585( 21) 1 -0.002470( 38) 0 5 C 4 -0.000028( 4) 3 -0.001185( 22) 2 -0.001459( 39) 0 6 C 1 0.000123( 5) 2 -0.000080( 23) 3 -0.001648( 40) 0 7 H 6 -0.000001( 6) 1 0.000015( 24) 2 -0.000001( 41) 0 8 C 5 -0.000390( 7) 6 0.000092( 25) 1 0.000001( 42) 0 9 C 8 -0.000102( 8) 5 -0.001056( 26) 6 0.001636( 43) 0 10 H 9 0.000018( 9) 8 0.000099( 27) 5 0.000365( 44) 0 11 H 9 -0.000180( 10) 8 0.000003( 28) 5 0.000472( 45) 0 12 H 8 -0.000007( 11) 5 0.000018( 29) 6 -0.000007( 46) 0 13 H 4 0.000006( 12) 5 -0.000006( 30) 6 0.000035( 47) 0 14 H 3 0.000001( 13) 4 -0.000011( 31) 5 0.000012( 48) 0 15 H 2 -0.000006( 14) 1 0.000007( 32) 6 0.000031( 49) 0 16 H 1 -0.000007( 15) 2 0.000008( 33) 3 -0.000035( 50) 0 17 H 9 -0.000157( 16) 2 -0.000610( 34) 3 0.000645( 51) 0 18 B 8 0.000082( 17) 2 -0.000515( 35) 3 -0.001339( 52) 0 19 H 18 0.000030( 18) 1 -0.000078( 36) 2 -0.000179( 53) 0 20 H 18 0.000004( 19) 19 -0.000011( 37) 1 0.000020( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002469801 RMS 0.000656922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Point Number: 138 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 5.40221 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312593 -0.107385 -0.266277 2 6 0 -2.324331 -0.108308 1.123879 3 6 0 -1.116604 -0.068721 1.814042 4 6 0 0.087952 -0.023693 1.121104 5 6 0 0.116687 -0.023152 -0.277151 6 6 0 -1.104482 -0.068750 -0.955398 7 1 0 -1.108492 -0.074059 -2.040467 8 6 0 1.405187 0.059315 -1.058955 9 6 0 2.563378 -0.872460 -0.528457 10 1 0 3.071220 -1.360091 -1.358559 11 1 0 2.156317 -1.626298 0.145924 12 1 0 1.208978 -0.214377 -2.095919 13 1 0 1.016357 0.019838 1.679721 14 1 0 -1.111569 -0.069308 2.898028 15 1 0 -3.262784 -0.141359 1.664244 16 1 0 -3.244923 -0.141466 -0.818127 17 1 0 3.334120 -0.335156 0.045520 18 5 0 2.256213 1.351383 -0.918070 19 1 0 2.222510 1.979892 0.093896 20 1 0 3.039312 1.644919 -1.768224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390205 0.000000 3 C 2.399920 1.391581 0.000000 4 C 2.773887 2.413768 1.390377 0.000000 5 C 2.430764 2.815795 2.428203 1.398550 0.000000 6 C 1.391371 2.411014 2.769468 2.394951 1.397624 7 H 2.144462 3.390062 3.854522 3.380761 2.147775 8 C 3.804999 4.324600 3.824910 2.548461 1.509388 9 C 4.942588 5.215730 4.435715 3.093411 2.602072 10 H 5.634518 6.069714 5.410259 4.102996 3.418496 11 H 4.737950 4.830828 3.990073 2.792392 2.628529 12 H 3.969949 4.781487 4.551631 3.412081 2.130161 13 H 3.858109 3.389038 2.139021 1.084382 2.154205 14 H 3.384780 2.149399 1.083997 2.144385 3.404776 15 H 2.151959 1.083412 2.152627 3.396510 3.899206 16 H 1.083946 2.149413 3.385757 3.857790 3.406915 17 H 5.659900 5.764753 4.796624 3.433874 3.248590 18 B 4.840127 5.223183 4.566950 3.278784 2.622536 19 H 5.005358 5.108347 4.278481 3.102555 2.929906 20 H 5.828319 6.340878 5.748116 4.454550 3.680693 6 7 8 9 10 6 C 0.000000 7 H 1.085089 0.000000 8 C 2.515067 2.701803 0.000000 9 C 3.779078 4.050463 1.578303 0.000000 10 H 4.389372 4.425931 2.209104 1.088465 0.000000 11 H 3.777788 4.224776 2.203911 1.090303 1.780837 12 H 2.583426 2.322376 1.090275 2.173571 2.307446 13 H 3.383735 4.285277 2.766422 2.839985 3.918904 14 H 3.853433 4.938498 4.691302 5.088328 6.105765 15 H 3.395006 4.286069 5.407960 6.267903 7.123359 16 H 2.146070 2.462314 4.660668 5.861282 6.455290 17 H 4.557850 4.914907 2.257489 1.100994 1.758137 18 B 3.648623 3.822683 1.553555 2.278514 2.865371 19 H 4.045594 4.457555 2.384470 2.939290 3.739708 20 H 4.557234 4.498143 2.384862 2.846179 3.032973 11 12 13 14 15 11 H 0.000000 12 H 2.813687 0.000000 13 H 2.522262 3.787798 0.000000 14 H 4.547238 5.508673 2.453628 0.000000 15 H 5.820395 5.843014 4.282204 2.480955 0.000000 16 H 5.683970 4.634144 4.942041 4.285582 2.482436 17 H 1.750528 3.019367 2.858085 5.288820 6.795363 18 B 3.163645 2.221628 3.171557 5.284215 6.273433 19 H 3.607173 3.261495 2.794898 4.814401 6.087212 20 H 3.891594 2.629542 4.315270 6.476287 7.395204 16 17 18 19 20 16 H 0.000000 17 H 6.638313 0.000000 18 B 5.700972 2.221441 0.000000 19 H 5.935046 2.568552 1.191736 0.000000 20 H 6.601929 2.701348 1.192547 2.060792 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6565750 1.0916318 0.9682390 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5120449191 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.91D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000062 -0.000068 -0.000001 Rot= 1.000000 -0.000040 0.000014 0.000010 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399809404 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15727517D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.32D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.01D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.40D-04 4.20D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.18D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.84D-09 7.36D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.04D-12 2.47D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.93D-15 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 342 with 63 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 0.000085017 -0.000108942 0.000002665 2 6 0.000081075 -0.000092089 0.000001835 3 6 0.000072656 0.000069445 0.000010449 4 6 0.000071195 0.000180495 0.000016247 5 6 0.000076266 0.000150903 0.000016161 6 6 0.000087271 0.000025591 0.000007162 7 1 0.000007807 -0.000000635 0.000000554 8 6 0.000145510 0.000026913 0.000071041 9 6 -0.000279544 -0.000472506 0.000094500 10 1 0.000133643 0.000173473 0.000011170 11 1 -0.000091373 -0.000188895 -0.000253932 12 1 0.000010179 -0.000004562 0.000006263 13 1 0.000005925 0.000019177 0.000000734 14 1 0.000005378 0.000006692 0.000000887 15 1 0.000006951 -0.000017054 -0.000000204 16 1 0.000007674 -0.000019201 0.000000018 17 1 -0.000184037 -0.000131432 0.000242794 18 5 -0.000189280 0.000304690 -0.000183824 19 1 -0.000060048 0.000068281 -0.000044321 20 1 0.000007733 0.000009655 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472506 RMS 0.000122320 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000047( 1) 3 C 2 -0.000235( 2) 1 -0.001016( 20) 4 C 3 -0.000344( 3) 2 -0.001619( 21) 1 -0.002517( 38) 0 5 C 4 -0.000022( 4) 3 -0.001204( 22) 2 -0.001475( 39) 0 6 C 1 0.000123( 5) 2 -0.000090( 23) 3 -0.001677( 40) 0 7 H 6 -0.000001( 6) 1 0.000016( 24) 2 -0.000001( 41) 0 8 C 5 -0.000397( 7) 6 0.000085( 25) 1 0.000015( 42) 0 9 C 8 -0.000101( 8) 5 -0.001074( 26) 6 0.001650( 43) 0 10 H 9 0.000017( 9) 8 0.000107( 27) 5 0.000375( 44) 0 11 H 9 -0.000185( 10) 8 0.000008( 28) 5 0.000480( 45) 0 12 H 8 -0.000008( 11) 5 0.000019( 29) 6 -0.000008( 46) 0 13 H 4 0.000006( 12) 5 -0.000005( 30) 6 0.000034( 47) 0 14 H 3 0.000001( 13) 4 -0.000011( 31) 5 0.000012( 48) 0 15 H 2 -0.000006( 14) 1 0.000007( 32) 6 0.000030( 49) 0 16 H 1 -0.000007( 15) 2 0.000008( 33) 3 -0.000034( 50) 0 17 H 9 -0.000162( 16) 2 -0.000624( 34) 3 0.000656( 51) 0 18 B 8 0.000081( 17) 2 -0.000530( 35) 3 -0.001400( 52) 0 19 H 18 0.000030( 18) 1 -0.000078( 36) 2 -0.000181( 53) 0 20 H 18 0.000006( 19) 19 -0.000014( 37) 1 0.000017( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002516887 RMS 0.000669841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Point Number: 139 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 5.44135 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312336 -0.107704 -0.266270 2 6 0 -2.324088 -0.108576 1.123883 3 6 0 -1.116387 -0.068515 1.814075 4 6 0 0.088166 -0.023162 1.121155 5 6 0 0.116920 -0.022706 -0.277100 6 6 0 -1.104217 -0.068673 -0.955376 7 1 0 -1.108208 -0.074081 -2.040446 8 6 0 1.405629 0.059392 -1.058741 9 6 0 2.562499 -0.873833 -0.528210 10 1 0 3.076381 -1.354193 -1.358864 11 1 0 2.152546 -1.633869 0.137501 12 1 0 1.209343 -0.214549 -2.095683 13 1 0 1.016576 0.020506 1.679752 14 1 0 -1.111378 -0.069074 2.898060 15 1 0 -3.262538 -0.141954 1.664235 16 1 0 -3.244647 -0.142137 -0.818129 17 1 0 3.328165 -0.339341 0.054793 18 5 0 2.255577 1.352390 -0.918687 19 1 0 2.220355 1.982363 0.092325 20 1 0 3.039572 1.645283 -1.768262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390203 0.000000 3 C 2.399930 1.391586 0.000000 4 C 2.773897 2.413767 1.390375 0.000000 5 C 2.430766 2.815785 2.428200 1.398550 0.000000 6 C 1.391381 2.411016 2.769477 2.394959 1.397621 7 H 2.144471 3.390064 3.854533 3.380773 2.147782 8 C 3.805154 4.324679 3.824918 2.548425 1.509462 9 C 4.941617 5.214763 4.434978 3.092954 2.601602 10 H 5.637886 6.072944 5.412930 4.105066 3.420743 11 H 4.735756 4.831120 3.993389 2.797073 2.628976 12 H 3.969936 4.781419 4.551544 3.411996 2.130127 13 H 3.858120 3.389054 2.139041 1.084381 2.154186 14 H 3.384786 2.149402 1.083997 2.144390 3.404777 15 H 2.151954 1.083412 2.152628 3.396508 3.899196 16 H 1.083946 2.149411 3.385766 3.857800 3.406920 17 H 5.654377 5.757097 4.787740 3.425593 3.243841 18 B 4.839767 5.223011 4.566957 3.278836 2.622285 19 H 5.004224 5.107651 4.278361 3.102717 2.929371 20 H 5.828538 6.341086 5.748237 4.454574 3.680713 6 7 8 9 10 6 C 0.000000 7 H 1.085091 0.000000 8 C 2.515236 2.702025 0.000000 9 C 3.778301 4.049759 1.578201 0.000000 10 H 4.392352 4.428773 2.209006 1.088488 0.000000 11 H 3.775013 4.220060 2.203636 1.090360 1.780673 12 H 2.583436 2.322461 1.090330 2.173168 2.308142 13 H 3.383728 4.285269 2.766265 2.839862 3.919921 14 H 3.853443 4.938510 4.691280 5.087665 6.108213 15 H 3.395008 4.286071 5.408042 6.266858 7.126748 16 H 2.146084 2.462328 4.660856 5.860236 6.458859 17 H 4.554087 4.913430 2.257230 1.100826 1.758336 18 B 3.648147 3.822069 1.553663 2.280952 2.862354 19 H 4.044404 4.456120 2.384648 2.942785 3.737825 20 H 4.557347 4.498263 2.385002 2.848029 3.027510 11 12 13 14 15 11 H 0.000000 12 H 2.809130 0.000000 13 H 2.530993 3.787654 0.000000 14 H 4.552195 5.508574 2.453668 0.000000 15 H 5.820641 5.842942 4.282224 2.480952 0.000000 16 H 5.680509 4.634157 4.942053 4.285585 2.482429 17 H 1.750634 3.021510 2.848407 5.278897 6.787239 18 B 3.169210 2.221536 3.171897 5.284364 6.273288 19 H 3.617150 3.261280 2.796050 4.814664 6.086521 20 H 3.895071 2.629813 4.315231 6.476416 7.395460 16 17 18 19 20 16 H 0.000000 17 H 6.633455 0.000000 18 B 5.700542 2.227120 0.000000 19 H 5.933689 2.572734 1.191743 0.000000 20 H 6.602198 2.710267 1.192565 2.060709 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6546363 1.0917550 0.9684980 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5075776728 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.91D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000062 -0.000067 -0.000002 Rot= 1.000000 -0.000040 0.000014 0.000010 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399832014 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15868378D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.02D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.41D-04 4.20D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.18D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.83D-09 7.35D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 5.00D-12 2.46D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.02D-15 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 341 with 63 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 0.000087310 -0.000104650 0.000002162 2 6 0.000081816 -0.000087841 0.000001300 3 6 0.000072873 0.000068172 0.000010969 4 6 0.000072197 0.000175215 0.000017992 5 6 0.000079177 0.000147433 0.000018037 6 6 0.000090511 0.000025831 0.000007821 7 1 0.000008147 -0.000000533 0.000000607 8 6 0.000150843 0.000023777 0.000074859 9 6 -0.000282112 -0.000478650 0.000098459 10 1 0.000137398 0.000178018 0.000014132 11 1 -0.000091036 -0.000191512 -0.000260780 12 1 0.000010716 -0.000005166 0.000006597 13 1 0.000005942 0.000018394 0.000001004 14 1 0.000005321 0.000006499 0.000000931 15 1 0.000006956 -0.000016368 -0.000000324 16 1 0.000007905 -0.000018510 -0.000000111 17 1 -0.000189348 -0.000135208 0.000247036 18 5 -0.000199292 0.000314115 -0.000193325 19 1 -0.000061238 0.000069763 -0.000045696 20 1 0.000005913 0.000011222 -0.000001668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478650 RMS 0.000124554 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000044( 1) 3 C 2 -0.000242( 2) 1 -0.001052( 20) 4 C 3 -0.000347( 3) 2 -0.001656( 21) 1 -0.002569( 38) 0 5 C 4 -0.000016( 4) 3 -0.001223( 22) 2 -0.001493( 39) 0 6 C 1 0.000123( 5) 2 -0.000101( 23) 3 -0.001706( 40) 0 7 H 6 -0.000001( 6) 1 0.000017( 24) 2 -0.000001( 41) 0 8 C 5 -0.000404( 7) 6 0.000077( 25) 1 0.000028( 42) 0 9 C 8 -0.000099( 8) 5 -0.001093( 26) 6 0.001666( 43) 0 10 H 9 0.000015( 9) 8 0.000114( 27) 5 0.000385( 44) 0 11 H 9 -0.000191( 10) 8 0.000012( 28) 5 0.000487( 45) 0 12 H 8 -0.000008( 11) 5 0.000020( 29) 6 -0.000009( 46) 0 13 H 4 0.000006( 12) 5 -0.000005( 30) 6 0.000032( 47) 0 14 H 3 0.000001( 13) 4 -0.000011( 31) 5 0.000012( 48) 0 15 H 2 -0.000006( 14) 1 0.000007( 32) 6 0.000029( 49) 0 16 H 1 -0.000007( 15) 2 0.000008( 33) 3 -0.000033( 50) 0 17 H 9 -0.000168( 16) 2 -0.000638( 34) 3 0.000668( 51) 0 18 B 8 0.000079( 17) 2 -0.000546( 35) 3 -0.001464( 52) 0 19 H 18 0.000030( 18) 1 -0.000079( 36) 2 -0.000183( 53) 0 20 H 18 0.000007( 19) 19 -0.000018( 37) 1 0.000013( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002568534 RMS 0.000683822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Point Number: 140 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 5.48050 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312076 -0.108004 -0.266264 2 6 0 -2.323847 -0.108828 1.123886 3 6 0 -1.116173 -0.068318 1.814108 4 6 0 0.088379 -0.022656 1.121210 5 6 0 0.117156 -0.022279 -0.277044 6 6 0 -1.103947 -0.068597 -0.955352 7 1 0 -1.107918 -0.074097 -2.040424 8 6 0 1.406078 0.059459 -1.058521 9 6 0 2.561630 -0.875195 -0.527956 10 1 0 3.081569 -1.348259 -1.359061 11 1 0 2.148864 -1.641376 0.129007 12 1 0 1.209720 -0.214739 -2.095441 13 1 0 1.016790 0.021132 1.679793 14 1 0 -1.111194 -0.068851 2.898093 15 1 0 -3.262296 -0.142513 1.664222 16 1 0 -3.244368 -0.142770 -0.818136 17 1 0 3.322146 -0.343573 0.064024 18 5 0 2.254921 1.353408 -0.919321 19 1 0 2.218204 1.984834 0.090737 20 1 0 3.039760 1.645695 -1.768351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390200 0.000000 3 C 2.399939 1.391590 0.000000 4 C 2.773906 2.413766 1.390373 0.000000 5 C 2.430769 2.815776 2.428196 1.398550 0.000000 6 C 1.391392 2.411018 2.769487 2.394966 1.397619 7 H 2.144479 3.390066 3.854544 3.380784 2.147789 8 C 3.805311 4.324762 3.824928 2.548392 1.509539 9 C 4.940656 5.213807 4.434247 3.092498 2.601129 10 H 5.641263 6.076161 5.415560 4.107085 3.422970 11 H 4.733652 4.831525 3.996817 2.801842 2.629485 12 H 3.969928 4.781357 4.551460 3.411912 2.130095 13 H 3.858130 3.389067 2.139059 1.084380 2.154167 14 H 3.384791 2.149404 1.083997 2.144394 3.404778 15 H 2.151949 1.083413 2.152629 3.396506 3.899188 16 H 1.083946 2.149410 3.385774 3.857810 3.406926 17 H 5.648810 5.749405 4.778833 3.417292 3.239061 18 B 4.839388 5.222829 4.566970 3.278906 2.622036 19 H 5.003086 5.106961 4.278260 3.102910 2.928851 20 H 5.828711 6.341267 5.748359 4.454616 3.680726 6 7 8 9 10 6 C 0.000000 7 H 1.085093 0.000000 8 C 2.515406 2.702248 0.000000 9 C 3.777528 4.049061 1.578092 0.000000 10 H 4.395345 4.431652 2.208905 1.088513 0.000000 11 H 3.772300 4.215379 2.203359 1.090417 1.780506 12 H 2.583450 2.322553 1.090387 2.172756 2.308883 13 H 3.383721 4.285261 2.766112 2.839734 3.920864 14 H 3.853452 4.938521 4.691260 5.087007 6.110606 15 H 3.395012 4.286073 5.408127 6.265826 7.130125 16 H 2.146097 2.462341 4.661044 5.859203 6.462452 17 H 4.550279 4.911902 2.256957 1.100658 1.758534 18 B 3.647655 3.821430 1.553774 2.283398 2.859322 19 H 4.043213 4.454675 2.384830 2.946267 3.735884 20 H 4.557419 4.498326 2.385145 2.849925 3.022090 11 12 13 14 15 11 H 0.000000 12 H 2.804542 0.000000 13 H 2.539776 3.787512 0.000000 14 H 4.557264 5.508476 2.453705 0.000000 15 H 5.821008 5.842877 4.282242 2.480948 0.000000 16 H 5.677135 4.634176 4.942063 4.285587 2.482423 17 H 1.750745 3.023612 2.838730 5.268960 6.779081 18 B 3.174739 2.221438 3.172274 5.284525 6.273130 19 H 3.627075 3.261064 2.797252 4.814952 6.085831 20 H 3.898525 2.630066 4.315242 6.476557 7.395685 16 17 18 19 20 16 H 0.000000 17 H 6.628547 0.000000 18 B 5.700085 2.232864 0.000000 19 H 5.932322 2.576991 1.191749 0.000000 20 H 6.602407 2.719288 1.192583 2.060626 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6526913 1.0918778 0.9687563 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5030298414 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.92D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000062 -0.000065 -0.000003 Rot= 1.000000 -0.000040 0.000014 0.000010 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399855115 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16004409D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.03D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.42D-04 4.20D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.18D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.82D-09 7.33D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.96D-12 2.45D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.96D-15 8.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 342 with 63 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 0.000089786 -0.000100484 0.000001544 2 6 0.000082587 -0.000083849 0.000000647 3 6 0.000073038 0.000066903 0.000011521 4 6 0.000073217 0.000170213 0.000019914 5 6 0.000082259 0.000144169 0.000020098 6 6 0.000094014 0.000026190 0.000008516 7 1 0.000008521 -0.000000419 0.000000664 8 6 0.000156455 0.000020739 0.000078980 9 6 -0.000285145 -0.000485535 0.000102398 10 1 0.000141083 0.000182477 0.000017187 11 1 -0.000090693 -0.000194129 -0.000267708 12 1 0.000011261 -0.000005731 0.000006949 13 1 0.000005958 0.000017655 0.000001297 14 1 0.000005249 0.000006306 0.000000977 15 1 0.000006960 -0.000015724 -0.000000465 16 1 0.000008157 -0.000017840 -0.000000260 17 1 -0.000194716 -0.000139179 0.000251220 18 5 -0.000209551 0.000324045 -0.000203130 19 1 -0.000062396 0.000071293 -0.000047097 20 1 0.000003957 0.000012901 -0.000003252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485535 RMS 0.000126974 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000040( 1) 3 C 2 -0.000250( 2) 1 -0.001090( 20) 4 C 3 -0.000351( 3) 2 -0.001695( 21) 1 -0.002624( 38) 0 5 C 4 -0.000010( 4) 3 -0.001243( 22) 2 -0.001514( 39) 0 6 C 1 0.000123( 5) 2 -0.000114( 23) 3 -0.001738( 40) 0 7 H 6 -0.000001( 6) 1 0.000017( 24) 2 -0.000001( 41) 0 8 C 5 -0.000412( 7) 6 0.000068( 25) 1 0.000040( 42) 0 9 C 8 -0.000098( 8) 5 -0.001113( 26) 6 0.001684( 43) 0 10 H 9 0.000014( 9) 8 0.000121( 27) 5 0.000394( 44) 0 11 H 9 -0.000196( 10) 8 0.000017( 28) 5 0.000495( 45) 0 12 H 8 -0.000008( 11) 5 0.000021( 29) 6 -0.000010( 46) 0 13 H 4 0.000006( 12) 5 -0.000004( 30) 6 0.000031( 47) 0 14 H 3 0.000001( 13) 4 -0.000011( 31) 5 0.000011( 48) 0 15 H 2 -0.000006( 14) 1 0.000006( 32) 6 0.000028( 49) 0 16 H 1 -0.000007( 15) 2 0.000009( 33) 3 -0.000032( 50) 0 17 H 9 -0.000173( 16) 2 -0.000652( 34) 3 0.000680( 51) 0 18 B 8 0.000077( 17) 2 -0.000562( 35) 3 -0.001531( 52) 0 19 H 18 0.000030( 18) 1 -0.000079( 36) 2 -0.000185( 53) 0 20 H 18 0.000009( 19) 19 -0.000022( 37) 1 0.000010( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002624341 RMS 0.000698762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Point Number: 141 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 5.51964 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311816 -0.108286 -0.266261 2 6 0 -2.323610 -0.109062 1.123887 3 6 0 -1.115964 -0.068128 1.814142 4 6 0 0.088590 -0.022176 1.121270 5 6 0 0.117397 -0.021871 -0.276983 6 6 0 -1.103672 -0.068521 -0.955327 7 1 0 -1.107620 -0.074110 -2.040400 8 6 0 1.406534 0.059515 -1.058292 9 6 0 2.560770 -0.876549 -0.527697 10 1 0 3.086777 -1.342296 -1.359149 11 1 0 2.145270 -1.648819 0.120447 12 1 0 1.210108 -0.214943 -2.095191 13 1 0 1.017000 0.021721 1.679844 14 1 0 -1.111017 -0.068639 2.898128 15 1 0 -3.262060 -0.143039 1.664204 16 1 0 -3.244087 -0.143367 -0.818148 17 1 0 3.316068 -0.347856 0.073207 18 5 0 2.254247 1.354435 -0.919973 19 1 0 2.216061 1.987305 0.089135 20 1 0 3.039874 1.646157 -1.768493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390198 0.000000 3 C 2.399947 1.391594 0.000000 4 C 2.773915 2.413765 1.390372 0.000000 5 C 2.430773 2.815768 2.428193 1.398550 0.000000 6 C 1.391403 2.411020 2.769496 2.394972 1.397618 7 H 2.144487 3.390068 3.854555 3.380794 2.147797 8 C 3.805469 4.324846 3.824940 2.548361 1.509617 9 C 4.939703 5.212862 4.433523 3.092041 2.600654 10 H 5.644643 6.079360 5.418147 4.109054 3.425175 11 H 4.731637 4.832041 4.000354 2.806696 2.630053 12 H 3.969925 4.781300 4.551379 3.411830 2.130064 13 H 3.858139 3.389080 2.139075 1.084378 2.154149 14 H 3.384796 2.149406 1.083997 2.144397 3.404779 15 H 2.151944 1.083414 2.152631 3.396504 3.899181 16 H 1.083946 2.149408 3.385782 3.857819 3.406933 17 H 5.643200 5.741682 4.769907 3.408976 3.234253 18 B 4.838990 5.222639 4.566990 3.278994 2.621790 19 H 5.001947 5.106278 4.278182 3.103135 2.928348 20 H 5.828838 6.341420 5.748481 4.454677 3.680733 6 7 8 9 10 6 C 0.000000 7 H 1.085095 0.000000 8 C 2.515578 2.702473 0.000000 9 C 3.776760 4.048365 1.577976 0.000000 10 H 4.398345 4.434565 2.208802 1.088539 0.000000 11 H 3.769649 4.210731 2.203080 1.090473 1.780336 12 H 2.583468 2.322649 1.090445 2.172337 2.309669 13 H 3.383713 4.285254 2.765963 2.839604 3.921734 14 H 3.853461 4.938532 4.691241 5.086355 6.112944 15 H 3.395015 4.286076 5.408214 6.264807 7.133485 16 H 2.146111 2.462354 4.661234 5.858180 6.466061 17 H 4.546429 4.910324 2.256670 1.100489 1.758730 18 B 3.647147 3.820765 1.553887 2.285853 2.856281 19 H 4.042023 4.453224 2.385015 2.949740 3.733888 20 H 4.557448 4.498328 2.385292 2.851870 3.016723 11 12 13 14 15 11 H 0.000000 12 H 2.799925 0.000000 13 H 2.548610 3.787372 0.000000 14 H 4.562442 5.508381 2.453739 0.000000 15 H 5.821492 5.842816 4.282259 2.480945 0.000000 16 H 5.673844 4.634200 4.942072 4.285590 2.482417 17 H 1.750858 3.025671 2.829060 5.259013 6.770892 18 B 3.180233 2.221332 3.172689 5.284698 6.272961 19 H 3.636948 3.260847 2.798504 4.815266 6.085146 20 H 3.901958 2.630299 4.315303 6.476710 7.395877 16 17 18 19 20 16 H 0.000000 17 H 6.623591 0.000000 18 B 5.699601 2.238674 0.000000 19 H 5.930947 2.581326 1.191756 0.000000 20 H 6.602553 2.728412 1.192601 2.060542 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6507381 1.0920002 0.9690141 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4983984466 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.92D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000062 -0.000064 -0.000003 Rot= 1.000000 -0.000041 0.000014 0.000009 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399878720 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16130693D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.04D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.42D-04 4.20D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.18D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.81D-09 7.31D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.91D-12 2.44D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.89D-15 8.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 342 with 63 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 0.000092428 -0.000096441 0.000000823 2 6 0.000083382 -0.000080094 -0.000000115 3 6 0.000073149 0.000065646 0.000012105 4 6 0.000074250 0.000165484 0.000022003 5 6 0.000085494 0.000141094 0.000022332 6 6 0.000097756 0.000026645 0.000009244 7 1 0.000008926 -0.000000295 0.000000723 8 6 0.000162315 0.000017801 0.000083379 9 6 -0.000288614 -0.000493088 0.000106304 10 1 0.000144701 0.000186856 0.000020339 11 1 -0.000090340 -0.000196735 -0.000274715 12 1 0.000011814 -0.000006258 0.000007317 13 1 0.000005971 0.000016962 0.000001610 14 1 0.000005161 0.000006113 0.000001026 15 1 0.000006961 -0.000015120 -0.000000623 16 1 0.000008428 -0.000017190 -0.000000425 17 1 -0.000200145 -0.000143332 0.000255343 18 5 -0.000219997 0.000334406 -0.000213202 19 1 -0.000063515 0.000072865 -0.000048522 20 1 0.000001874 0.000014681 -0.000004946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493088 RMS 0.000129563 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000037( 1) 3 C 2 -0.000258( 2) 1 -0.001130( 20) 4 C 3 -0.000354( 3) 2 -0.001736( 21) 1 -0.002684( 38) 0 5 C 4 -0.000003( 4) 3 -0.001264( 22) 2 -0.001537( 39) 0 6 C 1 0.000123( 5) 2 -0.000127( 23) 3 -0.001770( 40) 0 7 H 6 -0.000001( 6) 1 0.000018( 24) 2 -0.000000( 41) 0 8 C 5 -0.000419( 7) 6 0.000057( 25) 1 0.000051( 42) 0 9 C 8 -0.000098( 8) 5 -0.001134( 26) 6 0.001705( 43) 0 10 H 9 0.000013( 9) 8 0.000129( 27) 5 0.000403( 44) 0 11 H 9 -0.000202( 10) 8 0.000021( 28) 5 0.000502( 45) 0 12 H 8 -0.000009( 11) 5 0.000022( 29) 6 -0.000011( 46) 0 13 H 4 0.000006( 12) 5 -0.000004( 30) 6 0.000030( 47) 0 14 H 3 0.000001( 13) 4 -0.000011( 31) 5 0.000011( 48) 0 15 H 2 -0.000006( 14) 1 0.000006( 32) 6 0.000027( 49) 0 16 H 1 -0.000007( 15) 2 0.000010( 33) 3 -0.000030( 50) 0 17 H 9 -0.000179( 16) 2 -0.000666( 34) 3 0.000691( 51) 0 18 B 8 0.000076( 17) 2 -0.000579( 35) 3 -0.001600( 52) 0 19 H 18 0.000031( 18) 1 -0.000079( 36) 2 -0.000187( 53) 0 20 H 18 0.000010( 19) 19 -0.000026( 37) 1 0.000006( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002683942 RMS 0.000714570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Point Number: 142 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 5.55878 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311553 -0.108551 -0.266260 2 6 0 -2.323375 -0.109282 1.123885 3 6 0 -1.115759 -0.067946 1.814177 4 6 0 0.088799 -0.021719 1.121334 5 6 0 0.117642 -0.021480 -0.276918 6 6 0 -1.103393 -0.068446 -0.955300 7 1 0 -1.107314 -0.074118 -2.040374 8 6 0 1.406997 0.059563 -1.058056 9 6 0 2.559918 -0.877896 -0.527431 10 1 0 3.092001 -1.336310 -1.359129 11 1 0 2.141761 -1.656195 0.111824 12 1 0 1.210506 -0.215161 -2.094935 13 1 0 1.017205 0.022274 1.679904 14 1 0 -1.110847 -0.068438 2.898163 15 1 0 -3.261828 -0.143534 1.664180 16 1 0 -3.243801 -0.143930 -0.818166 17 1 0 3.309931 -0.352191 0.082339 18 5 0 2.253556 1.355472 -0.920642 19 1 0 2.213926 1.989776 0.087519 20 1 0 3.039914 1.646671 -1.768690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390195 0.000000 3 C 2.399955 1.391598 0.000000 4 C 2.773923 2.413764 1.390370 0.000000 5 C 2.430777 2.815762 2.428191 1.398550 0.000000 6 C 1.391415 2.411023 2.769504 2.394977 1.397617 7 H 2.144495 3.390071 3.854565 3.380804 2.147805 8 C 3.805630 4.324934 3.824955 2.548332 1.509696 9 C 4.938758 5.211925 4.432804 3.091585 2.600177 10 H 5.648021 6.082536 5.420688 4.110969 3.427356 11 H 4.729710 4.832665 4.003995 2.811632 2.630679 12 H 3.969926 4.781247 4.551300 3.411749 2.130036 13 H 3.858147 3.389091 2.139090 1.084376 2.154131 14 H 3.384801 2.149408 1.083998 2.144400 3.404780 15 H 2.151940 1.083414 2.152632 3.396502 3.899176 16 H 1.083947 2.149407 3.385789 3.857827 3.406940 17 H 5.637550 5.733931 4.760966 3.400649 3.229420 18 B 4.838574 5.222441 4.567016 3.279100 2.621547 19 H 5.000809 5.105605 4.278127 3.103393 2.927861 20 H 5.828918 6.341547 5.748605 4.454755 3.680732 6 7 8 9 10 6 C 0.000000 7 H 1.085097 0.000000 8 C 2.515751 2.702699 0.000000 9 C 3.775994 4.047672 1.577852 0.000000 10 H 4.401350 4.437507 2.208697 1.088566 0.000000 11 H 3.767058 4.206117 2.202798 1.090528 1.780164 12 H 2.583490 2.322748 1.090505 2.171911 2.310500 13 H 3.383706 4.285247 2.765818 2.839471 3.922531 14 H 3.853470 4.938542 4.691225 5.085709 6.115224 15 H 3.395019 4.286079 5.408304 6.263799 7.136824 16 H 2.146125 2.462366 4.661425 5.857166 6.469683 17 H 4.542536 4.908696 2.256369 1.100320 1.758924 18 B 3.646622 3.820076 1.554003 2.288319 2.853235 19 H 4.040836 4.451767 2.385204 2.953204 3.731843 20 H 4.557435 4.498269 2.385441 2.853866 3.011416 11 12 13 14 15 11 H 0.000000 12 H 2.795282 0.000000 13 H 2.557491 3.787235 0.000000 14 H 4.567725 5.508287 2.453770 0.000000 15 H 5.822090 5.842760 4.282273 2.480942 0.000000 16 H 5.670636 4.634228 4.942080 4.285592 2.482412 17 H 1.750975 3.027687 2.819403 5.249063 6.762676 18 B 3.185690 2.221217 3.173141 5.284884 6.272782 19 H 3.646765 3.260629 2.799802 4.815608 6.084469 20 H 3.905372 2.630511 4.315416 6.476876 7.396038 16 17 18 19 20 16 H 0.000000 17 H 6.618587 0.000000 18 B 5.699092 2.244553 0.000000 19 H 5.929567 2.585743 1.191763 0.000000 20 H 6.602638 2.737639 1.192619 2.060458 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6487756 1.0921222 0.9692714 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4936823559 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.92D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000062 -0.000063 -0.000004 Rot= 1.000000 -0.000041 0.000014 0.000009 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399902838 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16240727D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.05D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.43D-04 4.20D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.18D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.80D-09 7.29D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.87D-12 2.42D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.83D-15 7.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 342 with 63 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 0.000095219 -0.000092522 0.000000008 2 6 0.000084197 -0.000076560 -0.000000975 3 6 0.000073208 0.000064411 0.000012718 4 6 0.000075290 0.000161027 0.000024247 5 6 0.000088866 0.000138196 0.000024726 6 6 0.000101715 0.000027176 0.000010006 7 1 0.000009359 -0.000000164 0.000000786 8 6 0.000168392 0.000014965 0.000088030 9 6 -0.000292489 -0.000501241 0.000110159 10 1 0.000148258 0.000191164 0.000023592 11 1 -0.000089969 -0.000199321 -0.000281805 12 1 0.000012372 -0.000006746 0.000007700 13 1 0.000005981 0.000016316 0.000001945 14 1 0.000005059 0.000005923 0.000001078 15 1 0.000006959 -0.000014553 -0.000000797 16 1 0.000008717 -0.000016560 -0.000000607 17 1 -0.000205640 -0.000147654 0.000259402 18 5 -0.000230579 0.000345124 -0.000223503 19 1 -0.000064589 0.000074466 -0.000049965 20 1 -0.000000329 0.000016552 -0.000006746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501241 RMS 0.000132304 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000033( 1) 3 C 2 -0.000266( 2) 1 -0.001173( 20) 4 C 3 -0.000357( 3) 2 -0.001778( 21) 1 -0.002747( 38) 0 5 C 4 0.000005( 4) 3 -0.001285( 22) 2 -0.001563( 39) 0 6 C 1 0.000123( 5) 2 -0.000142( 23) 3 -0.001803( 40) 0 7 H 6 -0.000001( 6) 1 0.000019( 24) 2 -0.000000( 41) 0 8 C 5 -0.000428( 7) 6 0.000044( 25) 1 0.000060( 42) 0 9 C 8 -0.000097( 8) 5 -0.001156( 26) 6 0.001728( 43) 0 10 H 9 0.000012( 9) 8 0.000136( 27) 5 0.000412( 44) 0 11 H 9 -0.000208( 10) 8 0.000026( 28) 5 0.000510( 45) 0 12 H 8 -0.000009( 11) 5 0.000023( 29) 6 -0.000012( 46) 0 13 H 4 0.000007( 12) 5 -0.000003( 30) 6 0.000029( 47) 0 14 H 3 0.000001( 13) 4 -0.000010( 31) 5 0.000011( 48) 0 15 H 2 -0.000006( 14) 1 0.000006( 32) 6 0.000026( 49) 0 16 H 1 -0.000007( 15) 2 0.000010( 33) 3 -0.000029( 50) 0 17 H 9 -0.000184( 16) 2 -0.000679( 34) 3 0.000703( 51) 0 18 B 8 0.000075( 17) 2 -0.000596( 35) 3 -0.001671( 52) 0 19 H 18 0.000031( 18) 1 -0.000078( 36) 2 -0.000189( 53) 0 20 H 18 0.000012( 19) 19 -0.000030( 37) 1 0.000001( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002746988 RMS 0.000731157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Point Number: 143 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 5.59793 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311287 -0.108799 -0.266261 2 6 0 -2.323143 -0.109487 1.123881 3 6 0 -1.115559 -0.067771 1.814212 4 6 0 0.089007 -0.021283 1.121404 5 6 0 0.117891 -0.021105 -0.276846 6 6 0 -1.103108 -0.068370 -0.955271 7 1 0 -1.107001 -0.074121 -2.040348 8 6 0 1.407468 0.059601 -1.057811 9 6 0 2.559073 -0.879237 -0.527161 10 1 0 3.097234 -1.330305 -1.359002 11 1 0 2.138338 -1.663503 0.103140 12 1 0 1.210914 -0.215389 -2.094671 13 1 0 1.017406 0.022796 1.679974 14 1 0 -1.110683 -0.068248 2.898199 15 1 0 -3.261601 -0.144001 1.664151 16 1 0 -3.243513 -0.144461 -0.818189 17 1 0 3.303740 -0.356582 0.091416 18 5 0 2.252847 1.356521 -0.921328 19 1 0 2.211803 1.992246 0.085889 20 1 0 3.039878 1.647236 -1.768942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390193 0.000000 3 C 2.399963 1.391602 0.000000 4 C 2.773930 2.413763 1.390368 0.000000 5 C 2.430783 2.815758 2.428189 1.398549 0.000000 6 C 1.391426 2.411027 2.769512 2.394982 1.397617 7 H 2.144503 3.390073 3.854575 3.380814 2.147814 8 C 3.805791 4.325023 3.824971 2.548305 1.509778 9 C 4.937819 5.210997 4.432091 3.091129 2.599696 10 H 5.651395 6.085687 5.423182 4.112831 3.429512 11 H 4.727867 4.833393 4.007739 2.816648 2.631363 12 H 3.969930 4.781198 4.551224 3.411670 2.130008 13 H 3.858153 3.389101 2.139103 1.084374 2.154113 14 H 3.384805 2.149410 1.083998 2.144403 3.404780 15 H 2.151936 1.083415 2.152633 3.396500 3.899172 16 H 1.083947 2.149405 3.385795 3.857834 3.406949 17 H 5.631861 5.726154 4.752014 3.392316 3.224561 18 B 4.838140 5.222236 4.567050 3.279223 2.621307 19 H 4.999675 5.104943 4.278096 3.103684 2.927393 20 H 5.828952 6.341648 5.748730 4.454851 3.680723 6 7 8 9 10 6 C 0.000000 7 H 1.085099 0.000000 8 C 2.515926 2.702926 0.000000 9 C 3.775229 4.046980 1.577721 0.000000 10 H 4.404356 4.440475 2.208589 1.088595 0.000000 11 H 3.764526 4.201536 2.202514 1.090583 1.779990 12 H 2.583514 2.322851 1.090565 2.171478 2.311374 13 H 3.383697 4.285241 2.765677 2.839339 3.923256 14 H 3.853478 4.938552 4.691210 5.085067 6.117444 15 H 3.395024 4.286082 5.408395 6.262801 7.140138 16 H 2.146139 2.462377 4.661617 5.856159 6.473312 17 H 4.538604 4.907019 2.256054 1.100151 1.759117 18 B 3.646081 3.819361 1.554122 2.290797 2.850189 19 H 4.039652 4.450305 2.385398 2.956660 3.729751 20 H 4.557379 4.498148 2.385593 2.855916 3.006175 11 12 13 14 15 11 H 0.000000 12 H 2.790614 0.000000 13 H 2.566417 3.787100 0.000000 14 H 4.573110 5.508196 2.453798 0.000000 15 H 5.822799 5.842708 4.282286 2.480940 0.000000 16 H 5.667509 4.634258 4.942087 4.285594 2.482407 17 H 1.751096 3.029659 2.809762 5.239112 6.754435 18 B 3.191111 2.221094 3.173627 5.285082 6.272592 19 H 3.656528 3.260410 2.801147 4.815978 6.083800 20 H 3.908767 2.630700 4.315579 6.477056 7.396168 16 17 18 19 20 16 H 0.000000 17 H 6.613538 0.000000 18 B 5.698558 2.250499 0.000000 19 H 5.928182 2.590241 1.191771 0.000000 20 H 6.602659 2.746969 1.192636 2.060373 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6468030 1.0922438 0.9695286 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4888822685 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.92D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000062 -0.000062 -0.000005 Rot= 1.000000 -0.000041 0.000014 0.000009 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399927479 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16326468D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.06D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.44D-04 4.20D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.18D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.79D-09 7.26D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.82D-12 2.40D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.76D-15 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 342 with 63 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 0.000098145 -0.000088725 -0.000000892 2 6 0.000085026 -0.000073232 -0.000001924 3 6 0.000073214 0.000063208 0.000013361 4 6 0.000076332 0.000156842 0.000026639 5 6 0.000092359 0.000135461 0.000027271 6 6 0.000105870 0.000027767 0.000010802 7 1 0.000009817 -0.000000026 0.000000851 8 6 0.000174656 0.000012228 0.000092906 9 6 -0.000296743 -0.000509932 0.000113943 10 1 0.000151762 0.000195411 0.000026947 11 1 -0.000089574 -0.000201879 -0.000288980 12 1 0.000012935 -0.000007193 0.000008094 13 1 0.000005987 0.000015719 0.000002299 14 1 0.000004944 0.000005739 0.000001133 15 1 0.000006956 -0.000014019 -0.000000987 16 1 0.000009022 -0.000015949 -0.000000802 17 1 -0.000211204 -0.000152134 0.000263394 18 5 -0.000241246 0.000356126 -0.000233989 19 1 -0.000065615 0.000076087 -0.000051419 20 1 -0.000002644 0.000018503 -0.000008645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509932 RMS 0.000135182 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000028( 1) 3 C 2 -0.000275( 2) 1 -0.001217( 20) 4 C 3 -0.000361( 3) 2 -0.001822( 21) 1 -0.002813( 38) 0 5 C 4 0.000014( 4) 3 -0.001307( 22) 2 -0.001590( 39) 0 6 C 1 0.000122( 5) 2 -0.000158( 23) 3 -0.001837( 40) 0 7 H 6 -0.000001( 6) 1 0.000020( 24) 2 0.000000( 41) 0 8 C 5 -0.000436( 7) 6 0.000030( 25) 1 0.000068( 42) 0 9 C 8 -0.000096( 8) 5 -0.001179( 26) 6 0.001753( 43) 0 10 H 9 0.000010( 9) 8 0.000144( 27) 5 0.000421( 44) 0 11 H 9 -0.000214( 10) 8 0.000030( 28) 5 0.000517( 45) 0 12 H 8 -0.000010( 11) 5 0.000024( 29) 6 -0.000013( 46) 0 13 H 4 0.000007( 12) 5 -0.000002( 30) 6 0.000028( 47) 0 14 H 3 0.000001( 13) 4 -0.000010( 31) 5 0.000010( 48) 0 15 H 2 -0.000007( 14) 1 0.000006( 32) 6 0.000025( 49) 0 16 H 1 -0.000007( 15) 2 0.000011( 33) 3 -0.000028( 50) 0 17 H 9 -0.000190( 16) 2 -0.000692( 34) 3 0.000715( 51) 0 18 B 8 0.000074( 17) 2 -0.000613( 35) 3 -0.001744( 52) 0 19 H 18 0.000031( 18) 1 -0.000078( 36) 2 -0.000190( 53) 0 20 H 18 0.000014( 19) 19 -0.000034( 37) 1 -0.000003( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002813126 RMS 0.000748434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Point Number: 144 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 5.63707 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311020 -0.109032 -0.266265 2 6 0 -2.322913 -0.109679 1.123875 3 6 0 -1.115362 -0.067603 1.814249 4 6 0 0.089214 -0.020867 1.121479 5 6 0 0.118144 -0.020745 -0.276770 6 6 0 -1.102818 -0.068295 -0.955241 7 1 0 -1.106679 -0.074120 -2.040319 8 6 0 1.407945 0.059632 -1.057559 9 6 0 2.558235 -0.880573 -0.526886 10 1 0 3.102473 -1.324286 -1.358769 11 1 0 2.134999 -1.670742 0.094398 12 1 0 1.211331 -0.215626 -2.094401 13 1 0 1.017603 0.023288 1.680054 14 1 0 -1.110527 -0.068067 2.898236 15 1 0 -3.261380 -0.144441 1.664117 16 1 0 -3.243220 -0.144962 -0.818219 17 1 0 3.297494 -0.361029 0.100433 18 5 0 2.252123 1.357579 -0.922031 19 1 0 2.209693 1.994716 0.084246 20 1 0 3.039767 1.647853 -1.769250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390190 0.000000 3 C 2.399969 1.391606 0.000000 4 C 2.773937 2.413763 1.390366 0.000000 5 C 2.430790 2.815754 2.428187 1.398548 0.000000 6 C 1.391438 2.411030 2.769519 2.394985 1.397617 7 H 2.144510 3.390076 3.854584 3.380823 2.147824 8 C 3.805955 4.325115 3.824990 2.548281 1.509861 9 C 4.936885 5.210076 4.431382 3.090674 2.599213 10 H 5.654760 6.088810 5.425627 4.114640 3.431641 11 H 4.726108 4.834224 4.011582 2.821740 2.632102 12 H 3.969937 4.781151 4.551149 3.411592 2.129981 13 H 3.858159 3.389109 2.139114 1.084372 2.154095 14 H 3.384808 2.149412 1.083998 2.144405 3.404781 15 H 2.151932 1.083416 2.152635 3.396499 3.899169 16 H 1.083947 2.149404 3.385801 3.857841 3.406958 17 H 5.626135 5.718355 4.743054 3.383978 3.219680 18 B 4.837690 5.222024 4.567092 3.279363 2.621069 19 H 4.998545 5.104295 4.278091 3.104007 2.926942 20 H 5.828939 6.341722 5.748857 4.454964 3.680706 6 7 8 9 10 6 C 0.000000 7 H 1.085101 0.000000 8 C 2.516101 2.703154 0.000000 9 C 3.774466 4.046287 1.577582 0.000000 10 H 4.407360 4.443466 2.208479 1.088625 0.000000 11 H 3.762053 4.196987 2.202227 1.090637 1.779812 12 H 2.583540 2.322955 1.090626 2.171038 2.312293 13 H 3.383689 4.285235 2.765540 2.839207 3.923911 14 H 3.853485 4.938561 4.691196 5.084431 6.119604 15 H 3.395029 4.286085 5.408489 6.261813 7.143423 16 H 2.146153 2.462388 4.661810 5.855158 6.476945 17 H 4.534632 4.905291 2.255725 1.099981 1.759308 18 B 3.645524 3.818623 1.554243 2.293288 2.847145 19 H 4.038474 4.448840 2.385596 2.960110 3.727616 20 H 4.557279 4.497965 2.385748 2.858020 3.001005 11 12 13 14 15 11 H 0.000000 12 H 2.785923 0.000000 13 H 2.575386 3.786967 0.000000 14 H 4.578593 5.508105 2.453824 0.000000 15 H 5.823617 5.842659 4.282298 2.480937 0.000000 16 H 5.664461 4.634292 4.942093 4.285595 2.482402 17 H 1.751221 3.031586 2.800144 5.229166 6.746172 18 B 3.196494 2.220963 3.174148 5.285293 6.272395 19 H 3.666233 3.260190 2.802537 4.816376 6.083142 20 H 3.912143 2.630866 4.315792 6.477249 7.396268 16 17 18 19 20 16 H 0.000000 17 H 6.608445 0.000000 18 B 5.697999 2.256513 0.000000 19 H 5.926797 2.594824 1.191778 0.000000 20 H 6.602619 2.756401 1.192654 2.060288 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6448196 1.0923651 0.9697856 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4840006670 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.93D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000062 -0.000060 -0.000005 Rot= 1.000000 -0.000041 0.000014 0.000009 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399952652 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16378565D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.07D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.44D-04 4.20D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.19D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.78D-09 7.22D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.78D-12 2.39D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.69D-15 7.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 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 0.000101190 -0.000085052 -0.000001869 2 6 0.000085864 -0.000070099 -0.000002955 3 6 0.000073167 0.000062047 0.000014032 4 6 0.000077372 0.000152931 0.000029167 5 6 0.000095960 0.000132878 0.000029954 6 6 0.000110202 0.000028401 0.000011632 7 1 0.000010299 0.000000114 0.000000919 8 6 0.000181077 0.000009590 0.000097974 9 6 -0.000301349 -0.000519095 0.000117635 10 1 0.000155219 0.000199607 0.000030408 11 1 -0.000089148 -0.000204398 -0.000296243 12 1 0.000013500 -0.000007600 0.000008496 13 1 0.000005986 0.000015171 0.000002672 14 1 0.000004816 0.000005560 0.000001189 15 1 0.000006950 -0.000013518 -0.000001190 16 1 0.000009342 -0.000015357 -0.000001010 17 1 -0.000216841 -0.000156760 0.000267316 18 5 -0.000251954 0.000367340 -0.000244615 19 1 -0.000066586 0.000077713 -0.000052876 20 1 -0.000005063 0.000020528 -0.000010636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519095 RMS 0.000138180 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000023( 1) 3 C 2 -0.000284( 2) 1 -0.001264( 20) 4 C 3 -0.000364( 3) 2 -0.001867( 21) 1 -0.002882( 38) 0 5 C 4 0.000023( 4) 3 -0.001329( 22) 2 -0.001619( 39) 0 6 C 1 0.000121( 5) 2 -0.000175( 23) 3 -0.001872( 40) 0 7 H 6 -0.000001( 6) 1 0.000021( 24) 2 0.000000( 41) 0 8 C 5 -0.000445( 7) 6 0.000015( 25) 1 0.000075( 42) 0 9 C 8 -0.000096( 8) 5 -0.001202( 26) 6 0.001779( 43) 0 10 H 9 0.000009( 9) 8 0.000152( 27) 5 0.000430( 44) 0 11 H 9 -0.000220( 10) 8 0.000035( 28) 5 0.000525( 45) 0 12 H 8 -0.000010( 11) 5 0.000025( 29) 6 -0.000014( 46) 0 13 H 4 0.000007( 12) 5 -0.000002( 30) 6 0.000027( 47) 0 14 H 3 0.000001( 13) 4 -0.000010( 31) 5 0.000010( 48) 0 15 H 2 -0.000007( 14) 1 0.000005( 32) 6 0.000024( 49) 0 16 H 1 -0.000008( 15) 2 0.000011( 33) 3 -0.000027( 50) 0 17 H 9 -0.000197( 16) 2 -0.000705( 34) 3 0.000727( 51) 0 18 B 8 0.000073( 17) 2 -0.000630( 35) 3 -0.001818( 52) 0 19 H 18 0.000032( 18) 1 -0.000077( 36) 2 -0.000192( 53) 0 20 H 18 0.000016( 19) 19 -0.000039( 37) 1 -0.000008( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002881989 RMS 0.000766310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 20 Point Number: 145 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 5.67622 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310749 -0.109251 -0.266271 2 6 0 -2.322686 -0.109860 1.123866 3 6 0 -1.115170 -0.067441 1.814287 4 6 0 0.089418 -0.020470 1.121559 5 6 0 0.118401 -0.020399 -0.276687 6 6 0 -1.102523 -0.068219 -0.955209 7 1 0 -1.106349 -0.074114 -2.040289 8 6 0 1.408429 0.059655 -1.057298 9 6 0 2.557401 -0.881906 -0.526607 10 1 0 3.107715 -1.318256 -1.358429 11 1 0 2.131743 -1.677910 0.085601 12 1 0 1.211758 -0.215871 -2.094123 13 1 0 1.017795 0.023753 1.680144 14 1 0 -1.110379 -0.067896 2.898274 15 1 0 -3.261163 -0.144857 1.664077 16 1 0 -3.242923 -0.145433 -0.818254 17 1 0 3.291196 -0.365534 0.109389 18 5 0 2.251382 1.358648 -0.922749 19 1 0 2.207597 1.997185 0.082591 20 1 0 3.039581 1.648521 -1.769615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390188 0.000000 3 C 2.399975 1.391610 0.000000 4 C 2.773943 2.413762 1.390364 0.000000 5 C 2.430797 2.815752 2.428186 1.398547 0.000000 6 C 1.391449 2.411034 2.769525 2.394989 1.397617 7 H 2.144518 3.390078 3.854592 3.380831 2.147834 8 C 3.806119 4.325209 3.825011 2.548259 1.509945 9 C 4.935956 5.209162 4.430679 3.090220 2.598726 10 H 5.658114 6.091901 5.428022 4.116394 3.433743 11 H 4.724431 4.835155 4.015522 2.826908 2.632896 12 H 3.969946 4.781107 4.551076 3.411516 2.129956 13 H 3.858164 3.389117 2.139123 1.084369 2.154077 14 H 3.384811 2.149413 1.083998 2.144407 3.404782 15 H 2.151928 1.083416 2.152636 3.396497 3.899168 16 H 1.083947 2.149402 3.385807 3.857848 3.406968 17 H 5.620373 5.710535 4.734089 3.375638 3.214778 18 B 4.837224 5.221806 4.567141 3.279520 2.620835 19 H 4.997423 5.103661 4.278111 3.104362 2.926510 20 H 5.828880 6.341770 5.748986 4.455096 3.680682 6 7 8 9 10 6 C 0.000000 7 H 1.085103 0.000000 8 C 2.516278 2.703382 0.000000 9 C 3.773702 4.045593 1.577437 0.000000 10 H 4.410360 4.446477 2.208368 1.088657 0.000000 11 H 3.759637 4.192471 2.201938 1.090690 1.779632 12 H 2.583567 2.323060 1.090689 2.170592 2.313256 13 H 3.383680 4.285229 2.765406 2.839077 3.924497 14 H 3.853492 4.938569 4.691185 5.083801 6.121702 15 H 3.395035 4.286088 5.408585 6.260833 7.146678 16 H 2.146167 2.462399 4.662004 5.854162 6.480579 17 H 4.530621 4.903513 2.255383 1.099812 1.759498 18 B 3.644953 3.817861 1.554367 2.295792 2.844106 19 H 4.037303 4.447374 2.385799 2.963553 3.725439 20 H 4.557135 4.497718 2.385906 2.860180 2.995911 11 12 13 14 15 11 H 0.000000 12 H 2.781210 0.000000 13 H 2.584397 3.786837 0.000000 14 H 4.584172 5.508017 2.453847 0.000000 15 H 5.824541 5.842613 4.282308 2.480935 0.000000 16 H 5.661491 4.634327 4.942098 4.285597 2.482398 17 H 1.751350 3.033468 2.790550 5.219227 6.737889 18 B 3.201838 2.220822 3.174703 5.285517 6.272189 19 H 3.675878 3.259969 2.803968 4.816803 6.082497 20 H 3.915500 2.631008 4.316055 6.477457 7.396338 16 17 18 19 20 16 H 0.000000 17 H 6.603308 0.000000 18 B 5.697418 2.262593 0.000000 19 H 5.925412 2.599489 1.191786 0.000000 20 H 6.602516 2.765933 1.192671 2.060202 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6428254 1.0924861 0.9700425 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4790417157 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.93D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000062 -0.000059 -0.000006 Rot= 1.000000 -0.000041 0.000014 0.000009 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.399978365 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16387154D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.31D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.08D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.45D-04 4.20D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.17D-06 1.19D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.77D-09 7.19D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.74D-12 2.37D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.63D-15 7.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 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 0.000104340 -0.000081504 -0.000002914 2 6 0.000086705 -0.000067147 -0.000004058 3 6 0.000073064 0.000060939 0.000014729 4 6 0.000078404 0.000149295 0.000031825 5 6 0.000099654 0.000130433 0.000032765 6 6 0.000114690 0.000029061 0.000012493 7 1 0.000010803 0.000000255 0.000000990 8 6 0.000187625 0.000007046 0.000103204 9 6 -0.000306273 -0.000528667 0.000121209 10 1 0.000158633 0.000203760 0.000033978 11 1 -0.000088682 -0.000206866 -0.000303591 12 1 0.000014066 -0.000007966 0.000008904 13 1 0.000005977 0.000014672 0.000003063 14 1 0.000004675 0.000005390 0.000001248 15 1 0.000006941 -0.000013046 -0.000001406 16 1 0.000009674 -0.000014785 -0.000001231 17 1 -0.000222550 -0.000161520 0.000271160 18 5 -0.000262663 0.000378698 -0.000255329 19 1 -0.000067500 0.000079331 -0.000054326 20 1 -0.000007582 0.000022620 -0.000012713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528667 RMS 0.000141280 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000018( 1) 3 C 2 -0.000294( 2) 1 -0.001312( 20) 4 C 3 -0.000367( 3) 2 -0.001913( 21) 1 -0.002953( 38) 0 5 C 4 0.000032( 4) 3 -0.001351( 22) 2 -0.001649( 39) 0 6 C 1 0.000120( 5) 2 -0.000192( 23) 3 -0.001907( 40) 0 7 H 6 -0.000001( 6) 1 0.000022( 24) 2 0.000001( 41) 0 8 C 5 -0.000453( 7) 6 -0.000002( 25) 1 0.000081( 42) 0 9 C 8 -0.000096( 8) 5 -0.001226( 26) 6 0.001806( 43) 0 10 H 9 0.000007( 9) 8 0.000159( 27) 5 0.000439( 44) 0 11 H 9 -0.000226( 10) 8 0.000040( 28) 5 0.000532( 45) 0 12 H 8 -0.000011( 11) 5 0.000026( 29) 6 -0.000015( 46) 0 13 H 4 0.000007( 12) 5 -0.000001( 30) 6 0.000026( 47) 0 14 H 3 0.000001( 13) 4 -0.000010( 31) 5 0.000010( 48) 0 15 H 2 -0.000007( 14) 1 0.000005( 32) 6 0.000023( 49) 0 16 H 1 -0.000008( 15) 2 0.000012( 33) 3 -0.000026( 50) 0 17 H 9 -0.000203( 16) 2 -0.000718( 34) 3 0.000738( 51) 0 18 B 8 0.000072( 17) 2 -0.000647( 35) 3 -0.001892( 52) 0 19 H 18 0.000032( 18) 1 -0.000076( 36) 2 -0.000193( 53) 0 20 H 18 0.000018( 19) 19 -0.000044( 37) 1 -0.000012( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002953176 RMS 0.000784690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 20 Point Number: 146 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 5.71536 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310477 -0.109457 -0.266280 2 6 0 -2.322462 -0.110029 1.123854 3 6 0 -1.114982 -0.067286 1.814326 4 6 0 0.089621 -0.020090 1.121644 5 6 0 0.118663 -0.020066 -0.276599 6 6 0 -1.102222 -0.068143 -0.955176 7 1 0 -1.106009 -0.074104 -2.040258 8 6 0 1.408921 0.059671 -1.057028 9 6 0 2.556572 -0.883236 -0.526324 10 1 0 3.112956 -1.312219 -1.357983 11 1 0 2.128570 -1.685007 0.076749 12 1 0 1.212193 -0.216121 -2.093839 13 1 0 1.017982 0.024194 1.680244 14 1 0 -1.110238 -0.067734 2.898314 15 1 0 -3.260951 -0.145250 1.664030 16 1 0 -3.242622 -0.145878 -0.818296 17 1 0 3.284847 -0.370097 0.118281 18 5 0 2.250628 1.359727 -0.923482 19 1 0 2.205518 1.999651 0.080926 20 1 0 3.039320 1.649241 -1.770036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390185 0.000000 3 C 2.399981 1.391613 0.000000 4 C 2.773949 2.413761 1.390362 0.000000 5 C 2.430806 2.815751 2.428184 1.398545 0.000000 6 C 1.391461 2.411038 2.769532 2.394991 1.397618 7 H 2.144525 3.390081 3.854600 3.380839 2.147844 8 C 3.806285 4.325305 3.825033 2.548240 1.510031 9 C 4.935030 5.208254 4.429981 3.089768 2.598235 10 H 5.661455 6.094960 5.430365 4.118094 3.435817 11 H 4.722834 4.836183 4.019556 2.832148 2.633744 12 H 3.969956 4.781066 4.551006 3.411441 2.129931 13 H 3.858168 3.389123 2.139132 1.084366 2.154059 14 H 3.384814 2.149415 1.083998 2.144408 3.404782 15 H 2.151925 1.083417 2.152637 3.396496 3.899167 16 H 1.083948 2.149400 3.385812 3.857854 3.406978 17 H 5.614576 5.702695 4.725120 3.367300 3.209856 18 B 4.836744 5.221582 4.567197 3.279693 2.620603 19 H 4.996308 5.103044 4.278157 3.104749 2.926097 20 H 5.828775 6.341793 5.749117 4.455244 3.680649 6 7 8 9 10 6 C 0.000000 7 H 1.085105 0.000000 8 C 2.516455 2.703610 0.000000 9 C 3.772938 4.044897 1.577284 0.000000 10 H 4.413354 4.449505 2.208255 1.088690 0.000000 11 H 3.757277 4.187986 2.201646 1.090743 1.779450 12 H 2.583595 2.323166 1.090752 2.170139 2.314263 13 H 3.383671 4.285223 2.765277 2.838950 3.925015 14 H 3.853498 4.938577 4.691175 5.083177 6.123738 15 H 3.395040 4.286092 5.408683 6.259860 7.149900 16 H 2.146181 2.462409 4.662198 5.853170 6.484210 17 H 4.526572 4.901685 2.255028 1.099642 1.759687 18 B 3.644368 3.817076 1.554494 2.298308 2.841073 19 H 4.036140 4.445908 2.386007 2.966990 3.723222 20 H 4.556947 4.497409 2.386067 2.862395 2.990895 11 12 13 14 15 11 H 0.000000 12 H 2.776477 0.000000 13 H 2.593448 3.786711 0.000000 14 H 4.589845 5.507930 2.453867 0.000000 15 H 5.825568 5.842570 4.282317 2.480933 0.000000 16 H 5.658597 4.634363 4.942102 4.285598 2.482393 17 H 1.751482 3.035306 2.780984 5.209297 6.729589 18 B 3.207143 2.220671 3.175289 5.285753 6.271975 19 H 3.685464 3.259747 2.805440 4.817260 6.081867 20 H 3.918838 2.631125 4.316367 6.477679 7.396379 16 17 18 19 20 16 H 0.000000 17 H 6.598128 0.000000 18 B 5.696815 2.268738 0.000000 19 H 5.924030 2.604237 1.191795 0.000000 20 H 6.602352 2.775563 1.192689 2.060115 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6408202 1.0926067 0.9702993 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4740110779 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.93D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000062 -0.000058 -0.000007 Rot= 1.000000 -0.000041 0.000014 0.000009 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400004624 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16343138D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.09D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.45D-04 4.20D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.20D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.76D-09 7.15D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.70D-12 2.34D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.56D-15 7.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 341 with 63 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 0.000107583 -0.000078079 -0.000004021 2 6 0.000087543 -0.000064365 -0.000005227 3 6 0.000072903 0.000059893 0.000015450 4 6 0.000079420 0.000145930 0.000034600 5 6 0.000103428 0.000128113 0.000035690 6 6 0.000119317 0.000029735 0.000013387 7 1 0.000011325 0.000000396 0.000001063 8 6 0.000194269 0.000004593 0.000108563 9 6 -0.000311481 -0.000538579 0.000124639 10 1 0.000162003 0.000207875 0.000037658 11 1 -0.000088162 -0.000209263 -0.000311011 12 1 0.000014630 -0.000008289 0.000009316 13 1 0.000005958 0.000014218 0.000003473 14 1 0.000004522 0.000005230 0.000001309 15 1 0.000006929 -0.000012602 -0.000001632 16 1 0.000010017 -0.000014232 -0.000001462 17 1 -0.000228324 -0.000166398 0.000274909 18 5 -0.000273333 0.000390129 -0.000266076 19 1 -0.000068351 0.000080923 -0.000055758 20 1 -0.000010195 0.000024774 -0.000014868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538579 RMS 0.000144463 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000012( 1) 3 C 2 -0.000303( 2) 1 -0.001361( 20) 4 C 3 -0.000370( 3) 2 -0.001959( 21) 1 -0.003026( 38) 0 5 C 4 0.000042( 4) 3 -0.001372( 22) 2 -0.001681( 39) 0 6 C 1 0.000118( 5) 2 -0.000211( 23) 3 -0.001942( 40) 0 7 H 6 -0.000001( 6) 1 0.000023( 24) 2 0.000001( 41) 0 8 C 5 -0.000462( 7) 6 -0.000019( 25) 1 0.000087( 42) 0 9 C 8 -0.000096( 8) 5 -0.001250( 26) 6 0.001834( 43) 0 10 H 9 0.000005( 9) 8 0.000168( 27) 5 0.000447( 44) 0 11 H 9 -0.000232( 10) 8 0.000045( 28) 5 0.000540( 45) 0 12 H 8 -0.000011( 11) 5 0.000027( 29) 6 -0.000015( 46) 0 13 H 4 0.000007( 12) 5 -0.000000( 30) 6 0.000025( 47) 0 14 H 3 0.000001( 13) 4 -0.000009( 31) 5 0.000009( 48) 0 15 H 2 -0.000007( 14) 1 0.000004( 32) 6 0.000022( 49) 0 16 H 1 -0.000008( 15) 2 0.000013( 33) 3 -0.000025( 50) 0 17 H 9 -0.000209( 16) 2 -0.000731( 34) 3 0.000750( 51) 0 18 B 8 0.000071( 17) 2 -0.000664( 35) 3 -0.001967( 52) 0 19 H 18 0.000032( 18) 1 -0.000075( 36) 2 -0.000194( 53) 0 20 H 18 0.000020( 19) 19 -0.000049( 37) 1 -0.000017( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003026248 RMS 0.000803466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 20 Point Number: 147 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 5.75451 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310201 -0.109649 -0.266292 2 6 0 -2.322240 -0.110188 1.123839 3 6 0 -1.114799 -0.067136 1.814366 4 6 0 0.089823 -0.019727 1.121735 5 6 0 0.118929 -0.019746 -0.276506 6 6 0 -1.101915 -0.068067 -0.955141 7 1 0 -1.105661 -0.074090 -2.040225 8 6 0 1.409419 0.059681 -1.056751 9 6 0 2.555747 -0.884565 -0.526039 10 1 0 3.118193 -1.306178 -1.357433 11 1 0 2.125477 -1.692032 0.067844 12 1 0 1.212636 -0.216376 -2.093549 13 1 0 1.018165 0.024613 1.680355 14 1 0 -1.110105 -0.067579 2.898354 15 1 0 -3.260743 -0.145622 1.663978 16 1 0 -3.242317 -0.146297 -0.818343 17 1 0 3.278448 -0.374718 0.127106 18 5 0 2.249859 1.360815 -0.924230 19 1 0 2.203458 2.002114 0.079252 20 1 0 3.038983 1.650011 -1.770515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390183 0.000000 3 C 2.399985 1.391616 0.000000 4 C 2.773954 2.413760 1.390359 0.000000 5 C 2.430815 2.815751 2.428183 1.398543 0.000000 6 C 1.391474 2.411043 2.769537 2.394993 1.397620 7 H 2.144532 3.390083 3.854608 3.380847 2.147854 8 C 3.806451 4.325402 3.825058 2.548223 1.510118 9 C 4.934107 5.207352 4.429288 3.089318 2.597741 10 H 5.664781 6.097985 5.432657 4.119740 3.437862 11 H 4.721316 4.837308 4.023682 2.837460 2.634645 12 H 3.969967 4.781026 4.550937 3.411368 2.129907 13 H 3.858171 3.389128 2.139138 1.084362 2.154042 14 H 3.384817 2.149417 1.083998 2.144409 3.404783 15 H 2.151921 1.083417 2.152639 3.396494 3.899167 16 H 1.083948 2.149399 3.385817 3.857859 3.406989 17 H 5.608745 5.694837 4.716150 3.358964 3.204913 18 B 4.836249 5.221354 4.567262 3.279882 2.620374 19 H 4.995204 5.102443 4.278229 3.105167 2.925703 20 H 5.828625 6.341790 5.749250 4.455410 3.680607 6 7 8 9 10 6 C 0.000000 7 H 1.085107 0.000000 8 C 2.516633 2.703838 0.000000 9 C 3.772172 4.044198 1.577125 0.000000 10 H 4.416341 4.452549 2.208142 1.088724 0.000000 11 H 3.754973 4.183533 2.201352 1.090794 1.779265 12 H 2.583624 2.323271 1.090817 2.169680 2.315315 13 H 3.383662 4.285218 2.765151 2.838827 3.925466 14 H 3.853504 4.938585 4.691167 5.082558 6.125713 15 H 3.395046 4.286095 5.408782 6.258895 7.153087 16 H 2.146195 2.462418 4.662393 5.852181 6.487837 17 H 4.522485 4.899807 2.254660 1.099472 1.759873 18 B 3.643769 3.816269 1.554623 2.300837 2.838048 19 H 4.034985 4.444443 2.386220 2.970420 3.720967 20 H 4.556717 4.497038 2.386229 2.864666 2.985961 11 12 13 14 15 11 H 0.000000 12 H 2.771725 0.000000 13 H 2.602538 3.786588 0.000000 14 H 4.595609 5.507845 2.453885 0.000000 15 H 5.826697 5.842528 4.282325 2.480932 0.000000 16 H 5.655779 4.634400 4.942105 4.285599 2.482390 17 H 1.751619 3.037098 2.771449 5.199379 6.721271 18 B 3.212407 2.220511 3.175905 5.286002 6.271755 19 H 3.694986 3.259523 2.806948 4.817744 6.081251 20 H 3.922156 2.631216 4.316727 6.477915 7.396391 16 17 18 19 20 16 H 0.000000 17 H 6.592907 0.000000 18 B 5.696191 2.274946 0.000000 19 H 5.922652 2.609066 1.191803 0.000000 20 H 6.602127 2.785290 1.192706 2.060028 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6388045 1.0927270 0.9705562 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4689156497 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.94D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000062 -0.000057 -0.000008 Rot= 1.000000 -0.000041 0.000014 0.000009 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400031433 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16239709D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.10D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.46D-04 4.20D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.21D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.75D-09 7.11D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.65D-12 2.32D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.49D-15 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 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 0.000110902 -0.000074780 -0.000005184 2 6 0.000088369 -0.000061740 -0.000006457 3 6 0.000072680 0.000058917 0.000016192 4 6 0.000080411 0.000142826 0.000037483 5 6 0.000107267 0.000125904 0.000038718 6 6 0.000124062 0.000030410 0.000014310 7 1 0.000011864 0.000000534 0.000001139 8 6 0.000200977 0.000002226 0.000114018 9 6 -0.000316930 -0.000548757 0.000127897 10 1 0.000165324 0.000211947 0.000041449 11 1 -0.000087576 -0.000211568 -0.000318484 12 1 0.000015190 -0.000008570 0.000009727 13 1 0.000005927 0.000013805 0.000003900 14 1 0.000004358 0.000005080 0.000001371 15 1 0.000006914 -0.000012185 -0.000001870 16 1 0.000010371 -0.000013697 -0.000001703 17 1 -0.000234148 -0.000171378 0.000278541 18 5 -0.000283929 0.000401566 -0.000276795 19 1 -0.000069134 0.000082473 -0.000057158 20 1 -0.000012899 0.000026987 -0.000017093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548757 RMS 0.000147707 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000006( 1) 3 C 2 -0.000313( 2) 1 -0.001412( 20) 4 C 3 -0.000373( 3) 2 -0.002006( 21) 1 -0.003101( 38) 0 5 C 4 0.000053( 4) 3 -0.001394( 22) 2 -0.001713( 39) 0 6 C 1 0.000116( 5) 2 -0.000231( 23) 3 -0.001977( 40) 0 7 H 6 -0.000001( 6) 1 0.000024( 24) 2 0.000001( 41) 0 8 C 5 -0.000471( 7) 6 -0.000038( 25) 1 0.000091( 42) 0 9 C 8 -0.000096( 8) 5 -0.001275( 26) 6 0.001864( 43) 0 10 H 9 0.000004( 9) 8 0.000176( 27) 5 0.000456( 44) 0 11 H 9 -0.000238( 10) 8 0.000050( 28) 5 0.000547( 45) 0 12 H 8 -0.000012( 11) 5 0.000028( 29) 6 -0.000016( 46) 0 13 H 4 0.000007( 12) 5 0.000000( 30) 6 0.000024( 47) 0 14 H 3 0.000001( 13) 4 -0.000009( 31) 5 0.000009( 48) 0 15 H 2 -0.000007( 14) 1 0.000004( 32) 6 0.000021( 49) 0 16 H 1 -0.000008( 15) 2 0.000014( 33) 3 -0.000024( 50) 0 17 H 9 -0.000216( 16) 2 -0.000743( 34) 3 0.000761( 51) 0 18 B 8 0.000070( 17) 2 -0.000681( 35) 3 -0.002042( 52) 0 19 H 18 0.000032( 18) 1 -0.000074( 36) 2 -0.000195( 53) 0 20 H 18 0.000022( 19) 19 -0.000054( 37) 1 -0.000023( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003100721 RMS 0.000822525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 20 Point Number: 148 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 5.79365 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309923 -0.109830 -0.266306 2 6 0 -2.322021 -0.110338 1.123821 3 6 0 -1.114620 -0.066991 1.814407 4 6 0 0.090023 -0.019378 1.121831 5 6 0 0.119199 -0.019438 -0.276406 6 6 0 -1.101602 -0.067991 -0.955105 7 1 0 -1.105304 -0.074073 -2.040190 8 6 0 1.409923 0.059685 -1.056466 9 6 0 2.554925 -0.885891 -0.525751 10 1 0 3.123426 -1.300133 -1.356779 11 1 0 2.122466 -1.698984 0.058888 12 1 0 1.213086 -0.216633 -2.093253 13 1 0 1.018343 0.025012 1.680476 14 1 0 -1.109979 -0.067432 2.898395 15 1 0 -3.260541 -0.145975 1.663919 16 1 0 -3.242007 -0.146692 -0.818397 17 1 0 3.272000 -0.379398 0.135863 18 5 0 2.249078 1.361912 -0.924992 19 1 0 2.201417 2.004571 0.077571 20 1 0 3.038573 1.650832 -1.771049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390180 0.000000 3 C 2.399990 1.391620 0.000000 4 C 2.773959 2.413759 1.390357 0.000000 5 C 2.430824 2.815751 2.428182 1.398542 0.000000 6 C 1.391486 2.411047 2.769542 2.394994 1.397621 7 H 2.144540 3.390086 3.854615 3.380854 2.147865 8 C 3.806618 4.325502 3.825085 2.548208 1.510206 9 C 4.933186 5.206455 4.428599 3.088869 2.597243 10 H 5.668089 6.100974 5.434896 4.121332 3.439879 11 H 4.719876 4.838527 4.027899 2.842842 2.635598 12 H 3.969979 4.780988 4.550869 3.411297 2.129884 13 H 3.858173 3.389132 2.139143 1.084358 2.154025 14 H 3.384819 2.149418 1.083998 2.144410 3.404783 15 H 2.151918 1.083418 2.152640 3.396493 3.899168 16 H 1.083948 2.149397 3.385821 3.857864 3.407000 17 H 5.602881 5.686962 4.707180 3.350631 3.199952 18 B 4.835740 5.221121 4.567334 3.280086 2.620148 19 H 4.994110 5.101860 4.278326 3.105613 2.925328 20 H 5.828429 6.341763 5.749385 4.455592 3.680557 6 7 8 9 10 6 C 0.000000 7 H 1.085109 0.000000 8 C 2.516811 2.704066 0.000000 9 C 3.771405 4.043494 1.576959 0.000000 10 H 4.419319 4.455607 2.208027 1.088760 0.000000 11 H 3.752723 4.179110 2.201056 1.090845 1.779078 12 H 2.583652 2.323375 1.090882 2.169216 2.316412 13 H 3.383653 4.285213 2.765030 2.838709 3.925851 14 H 3.853509 4.938592 4.691161 5.081946 6.127625 15 H 3.395053 4.286099 5.408884 6.257936 7.156237 16 H 2.146209 2.462428 4.662587 5.851194 6.491457 17 H 4.518361 4.897879 2.254279 1.099303 1.760059 18 B 3.643157 3.815442 1.554755 2.303379 2.835032 19 H 4.033841 4.442980 2.386438 2.973842 3.718673 20 H 4.556443 4.496604 2.386395 2.866993 2.981110 11 12 13 14 15 11 H 0.000000 12 H 2.766956 0.000000 13 H 2.611665 3.786469 0.000000 14 H 4.601463 5.507762 2.453901 0.000000 15 H 5.827926 5.842488 4.282331 2.480930 0.000000 16 H 5.653035 4.634436 4.942108 4.285600 2.482386 17 H 1.751760 3.038845 2.761947 5.189475 6.712938 18 B 3.217628 2.220341 3.176551 5.286263 6.271529 19 H 3.704444 3.259297 2.808492 4.818256 6.080652 20 H 3.925454 2.631281 4.317134 6.478165 7.396374 16 17 18 19 20 16 H 0.000000 17 H 6.587644 0.000000 18 B 5.695547 2.281215 0.000000 19 H 5.921280 2.613973 1.191812 0.000000 20 H 6.601842 2.795110 1.192723 2.059941 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6367784 1.0928471 0.9708131 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4637632332 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.94D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000062 -0.000056 -0.000009 Rot= 1.000000 -0.000041 0.000013 0.000009 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400058794 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16073768D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.11D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.46D-04 4.20D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.21D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.74D-09 7.06D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.61D-12 2.30D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.42D-15 7.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 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 0.000114284 -0.000071606 -0.000006398 2 6 0.000089176 -0.000059260 -0.000007742 3 6 0.000072389 0.000058016 0.000016952 4 6 0.000081365 0.000139970 0.000040463 5 6 0.000111155 0.000123788 0.000041837 6 6 0.000128906 0.000031075 0.000015261 7 1 0.000012417 0.000000669 0.000001217 8 6 0.000207717 -0.000000060 0.000119539 9 6 -0.000322571 -0.000559120 0.000130954 10 1 0.000168582 0.000215966 0.000045350 11 1 -0.000086907 -0.000213754 -0.000325980 12 1 0.000015744 -0.000008807 0.000010136 13 1 0.000005883 0.000013427 0.000004344 14 1 0.000004183 0.000004941 0.000001436 15 1 0.000006895 -0.000011792 -0.000002116 16 1 0.000010733 -0.000013182 -0.000001953 17 1 -0.000240001 -0.000176437 0.000282022 18 5 -0.000294418 0.000412944 -0.000287427 19 1 -0.000069841 0.000083965 -0.000058514 20 1 -0.000015691 0.000029255 -0.000019383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559120 RMS 0.000150990 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000000( 1) 3 C 2 -0.000323( 2) 1 -0.001464( 20) 4 C 3 -0.000375( 3) 2 -0.002054( 21) 1 -0.003176( 38) 0 5 C 4 0.000064( 4) 3 -0.001415( 22) 2 -0.001747( 39) 0 6 C 1 0.000114( 5) 2 -0.000251( 23) 3 -0.002012( 40) 0 7 H 6 -0.000001( 6) 1 0.000025( 24) 2 0.000001( 41) 0 8 C 5 -0.000480( 7) 6 -0.000058( 25) 1 0.000095( 42) 0 9 C 8 -0.000097( 8) 5 -0.001298( 26) 6 0.001894( 43) 0 10 H 9 0.000002( 9) 8 0.000184( 27) 5 0.000464( 44) 0 11 H 9 -0.000244( 10) 8 0.000055( 28) 5 0.000554( 45) 0 12 H 8 -0.000012( 11) 5 0.000029( 29) 6 -0.000016( 46) 0 13 H 4 0.000008( 12) 5 0.000001( 30) 6 0.000023( 47) 0 14 H 3 0.000002( 13) 4 -0.000009( 31) 5 0.000009( 48) 0 15 H 2 -0.000007( 14) 1 0.000003( 32) 6 0.000021( 49) 0 16 H 1 -0.000008( 15) 2 0.000015( 33) 3 -0.000023( 50) 0 17 H 9 -0.000223( 16) 2 -0.000756( 34) 3 0.000772( 51) 0 18 B 8 0.000070( 17) 2 -0.000697( 35) 3 -0.002117( 52) 0 19 H 18 0.000032( 18) 1 -0.000072( 36) 2 -0.000195( 53) 0 20 H 18 0.000024( 19) 19 -0.000059( 37) 1 -0.000028( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003176071 RMS 0.000841742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt149 Step number 1 out of a maximum of 20 Point Number: 149 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 5.83280 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309642 -0.110000 -0.266323 2 6 0 -2.321804 -0.110478 1.123801 3 6 0 -1.114445 -0.066852 1.814449 4 6 0 0.090221 -0.019042 1.121933 5 6 0 0.119473 -0.019141 -0.276301 6 6 0 -1.101284 -0.067915 -0.955066 7 1 0 -1.104937 -0.074051 -2.040154 8 6 0 1.410434 0.059683 -1.056172 9 6 0 2.554105 -0.887217 -0.525461 10 1 0 3.128652 -1.294088 -1.356022 11 1 0 2.119534 -1.705862 0.049883 12 1 0 1.213544 -0.216891 -2.092951 13 1 0 1.018516 0.025392 1.680608 14 1 0 -1.109862 -0.067291 2.898438 15 1 0 -3.260343 -0.146310 1.663855 16 1 0 -3.241692 -0.147065 -0.818457 17 1 0 3.265505 -0.384137 0.144549 18 5 0 2.248285 1.363017 -0.925766 19 1 0 2.199397 2.007022 0.075884 20 1 0 3.038088 1.651704 -1.771639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390177 0.000000 3 C 2.399994 1.391623 0.000000 4 C 2.773963 2.413758 1.390354 0.000000 5 C 2.430835 2.815753 2.428182 1.398540 0.000000 6 C 1.391498 2.411052 2.769547 2.394995 1.397623 7 H 2.144547 3.390089 3.854621 3.380861 2.147876 8 C 3.806786 4.325603 3.825114 2.548196 1.510296 9 C 4.932267 5.205562 4.427916 3.088424 2.596742 10 H 5.671380 6.103927 5.437083 4.122871 3.441866 11 H 4.718513 4.839838 4.032204 2.848291 2.636602 12 H 3.969991 4.780952 4.550804 3.411228 2.129862 13 H 3.858174 3.389135 2.139146 1.084354 2.154009 14 H 3.384820 2.149420 1.083999 2.144410 3.404783 15 H 2.151914 1.083419 2.152642 3.396491 3.899171 16 H 1.083948 2.149395 3.385825 3.857869 3.407012 17 H 5.596984 5.679071 4.698212 3.342305 3.194973 18 B 4.835219 5.220884 4.567413 3.280305 2.619924 19 H 4.993028 5.101294 4.278448 3.106088 2.924971 20 H 5.828190 6.341712 5.749521 4.455791 3.680498 6 7 8 9 10 6 C 0.000000 7 H 1.085111 0.000000 8 C 2.516989 2.704293 0.000000 9 C 3.770635 4.042786 1.576786 0.000000 10 H 4.422288 4.458678 2.207912 1.088797 0.000000 11 H 3.750528 4.174718 2.200757 1.090896 1.778889 12 H 2.583680 2.323477 1.090948 2.168747 2.317554 13 H 3.383643 4.285209 2.764913 2.838597 3.926172 14 H 3.853514 4.938598 4.691157 5.081340 6.129474 15 H 3.395059 4.286102 5.408987 6.256984 7.159351 16 H 2.146223 2.462437 4.662782 5.850208 6.495069 17 H 4.514200 4.895901 2.253885 1.099133 1.760242 18 B 3.642532 3.814593 1.554889 2.305932 2.832026 19 H 4.032707 4.441521 2.386660 2.977256 3.716342 20 H 4.556126 4.496108 2.386562 2.869375 2.976344 11 12 13 14 15 11 H 0.000000 12 H 2.762171 0.000000 13 H 2.620830 3.786355 0.000000 14 H 4.607404 5.507681 2.453913 0.000000 15 H 5.829252 5.842450 4.282335 2.480929 0.000000 16 H 5.650364 4.634473 4.942110 4.285601 2.482382 17 H 1.751905 3.040546 2.752481 5.179587 6.704591 18 B 3.222807 2.220161 3.177225 5.286536 6.271298 19 H 3.713834 3.259070 2.810067 4.818795 6.080070 20 H 3.928732 2.631321 4.317589 6.478430 7.396330 16 17 18 19 20 16 H 0.000000 17 H 6.582340 0.000000 18 B 5.694885 2.287544 0.000000 19 H 5.919915 2.618958 1.191820 0.000000 20 H 6.601497 2.805021 1.192741 2.059853 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6347425 1.0929668 0.9710701 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4585621376 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.94D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000062 -0.000055 -0.000010 Rot= 1.000000 -0.000040 0.000013 0.000009 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400086706 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15846696D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.12D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.47D-04 4.20D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.22D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.73D-09 7.02D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.57D-12 2.28D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.36D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 341 with 63 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 0.000117714 -0.000068554 -0.000007658 2 6 0.000089952 -0.000056911 -0.000009077 3 6 0.000072021 0.000057195 0.000017727 4 6 0.000082270 0.000137341 0.000043530 5 6 0.000115078 0.000121748 0.000045035 6 6 0.000133829 0.000031721 0.000016236 7 1 0.000012983 0.000000799 0.000001298 8 6 0.000214455 -0.000002268 0.000125098 9 6 -0.000328346 -0.000569581 0.000133782 10 1 0.000171756 0.000219911 0.000049357 11 1 -0.000086137 -0.000215792 -0.000333458 12 1 0.000016288 -0.000008998 0.000010540 13 1 0.000005824 0.000013079 0.000004806 14 1 0.000003996 0.000004815 0.000001501 15 1 0.000006871 -0.000011420 -0.000002372 16 1 0.000011102 -0.000012687 -0.000002211 17 1 -0.000245855 -0.000181553 0.000285315 18 5 -0.000304767 0.000424197 -0.000297908 19 1 -0.000070466 0.000085383 -0.000059811 20 1 -0.000018569 0.000031576 -0.000021730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569581 RMS 0.000154286 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000007( 1) 3 C 2 -0.000333( 2) 1 -0.001517( 20) 4 C 3 -0.000377( 3) 2 -0.002101( 21) 1 -0.003252( 38) 0 5 C 4 0.000075( 4) 3 -0.001435( 22) 2 -0.001781( 39) 0 6 C 1 0.000112( 5) 2 -0.000272( 23) 3 -0.002047( 40) 0 7 H 6 -0.000001( 6) 1 0.000027( 24) 2 0.000002( 41) 0 8 C 5 -0.000489( 7) 6 -0.000079( 25) 1 0.000098( 42) 0 9 C 8 -0.000097( 8) 5 -0.001322( 26) 6 0.001924( 43) 0 10 H 9 -0.000000( 9) 8 0.000192( 27) 5 0.000472( 44) 0 11 H 9 -0.000251( 10) 8 0.000060( 28) 5 0.000561( 45) 0 12 H 8 -0.000013( 11) 5 0.000030( 29) 6 -0.000016( 46) 0 13 H 4 0.000008( 12) 5 0.000002( 30) 6 0.000023( 47) 0 14 H 3 0.000002( 13) 4 -0.000008( 31) 5 0.000009( 48) 0 15 H 2 -0.000007( 14) 1 0.000003( 32) 6 0.000020( 49) 0 16 H 1 -0.000009( 15) 2 0.000015( 33) 3 -0.000022( 50) 0 17 H 9 -0.000229( 16) 2 -0.000767( 34) 3 0.000782( 51) 0 18 B 8 0.000069( 17) 2 -0.000714( 35) 3 -0.002191( 52) 0 19 H 18 0.000032( 18) 1 -0.000070( 36) 2 -0.000196( 53) 0 20 H 18 0.000026( 19) 19 -0.000064( 37) 1 -0.000034( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003251755 RMS 0.000860987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt150 Step number 1 out of a maximum of 20 Point Number: 150 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 5.87194 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309358 -0.110159 -0.266343 2 6 0 -2.321590 -0.110611 1.123778 3 6 0 -1.114275 -0.066717 1.814492 4 6 0 0.090417 -0.018719 1.122040 5 6 0 0.119752 -0.018854 -0.276190 6 6 0 -1.100961 -0.067839 -0.955027 7 1 0 -1.104562 -0.074027 -2.040116 8 6 0 1.410952 0.059676 -1.055871 9 6 0 2.553287 -0.888542 -0.525171 10 1 0 3.133870 -1.288042 -1.355162 11 1 0 2.116682 -1.712666 0.040829 12 1 0 1.214008 -0.217149 -2.092643 13 1 0 1.018684 0.025757 1.680751 14 1 0 -1.109751 -0.067157 2.898481 15 1 0 -3.260149 -0.146628 1.663784 16 1 0 -3.241374 -0.147417 -0.818524 17 1 0 3.258962 -0.388934 0.153164 18 5 0 2.247480 1.364130 -0.926553 19 1 0 2.197400 2.009465 0.074192 20 1 0 3.037530 1.652624 -1.772285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390174 0.000000 3 C 2.399997 1.391626 0.000000 4 C 2.773967 2.413757 1.390351 0.000000 5 C 2.430845 2.815755 2.428181 1.398538 0.000000 6 C 1.391511 2.411056 2.769551 2.394995 1.397626 7 H 2.144554 3.390091 3.854627 3.380867 2.147888 8 C 3.806955 4.325706 3.825144 2.548186 1.510386 9 C 4.931348 5.204674 4.427237 3.087981 2.596237 10 H 5.674652 6.106843 5.439217 4.124357 3.443825 11 H 4.717225 4.841241 4.036596 2.853808 2.637656 12 H 3.970004 4.780917 4.550740 3.411161 2.129840 13 H 3.858175 3.389136 2.139148 1.084350 2.153993 14 H 3.384822 2.149422 1.083999 2.144410 3.404783 15 H 2.151911 1.083419 2.152644 3.396490 3.899174 16 H 1.083948 2.149394 3.385829 3.857873 3.407025 17 H 5.591055 5.671165 4.689247 3.333985 3.189976 18 B 4.834685 5.220643 4.567499 3.280537 2.619703 19 H 4.991958 5.100747 4.278594 3.106589 2.924632 20 H 5.827906 6.341636 5.749660 4.456005 3.680431 6 7 8 9 10 6 C 0.000000 7 H 1.085113 0.000000 8 C 2.517168 2.704519 0.000000 9 C 3.769862 4.042073 1.576607 0.000000 10 H 4.425245 4.461759 2.207797 1.088836 0.000000 11 H 3.748387 4.170357 2.200455 1.090945 1.778699 12 H 2.583707 2.323577 1.091015 2.168273 2.318741 13 H 3.383634 4.285204 2.764801 2.838492 3.926429 14 H 3.853518 4.938604 4.691155 5.080740 6.131261 15 H 3.395066 4.286105 5.409091 6.256037 7.162426 16 H 2.146237 2.462445 4.662977 5.849224 6.498672 17 H 4.510002 4.893872 2.253478 1.098965 1.760424 18 B 3.641895 3.813726 1.555025 2.308496 2.829030 19 H 4.031584 4.440067 2.386886 2.980660 3.713972 20 H 4.555767 4.495552 2.386732 2.871813 2.971665 11 12 13 14 15 11 H 0.000000 12 H 2.757371 0.000000 13 H 2.630030 3.786245 0.000000 14 H 4.613431 5.507602 2.453923 0.000000 15 H 5.830675 5.842414 4.282338 2.480928 0.000000 16 H 5.647765 4.634508 4.942110 4.285602 2.482379 17 H 1.752054 3.042203 2.743052 5.169716 6.696230 18 B 3.227942 2.219972 3.177926 5.286821 6.271061 19 H 3.723156 3.258842 2.811672 4.819359 6.079505 20 H 3.931988 2.631334 4.318089 6.478707 7.396258 16 17 18 19 20 16 H 0.000000 17 H 6.576996 0.000000 18 B 5.694204 2.293931 0.000000 19 H 5.918559 2.624018 1.191829 0.000000 20 H 6.601094 2.815022 1.192758 2.059765 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6326972 1.0930864 0.9713271 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4533207795 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.95D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000063 -0.000054 -0.000010 Rot= 1.000000 -0.000040 0.000013 0.000008 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400115162 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15564108D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.30D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.13D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.47D-04 4.20D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.23D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.72D-09 6.97D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.53D-12 2.26D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.29D-15 7.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 340 with 63 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 0.000121176 -0.000065624 -0.000008961 2 6 0.000090687 -0.000054680 -0.000010461 3 6 0.000071568 0.000056454 0.000018514 4 6 0.000083112 0.000134915 0.000046674 5 6 0.000119016 0.000119765 0.000048301 6 6 0.000138811 0.000032339 0.000017232 7 1 0.000013559 0.000000923 0.000001381 8 6 0.000221156 -0.000004404 0.000130670 9 6 -0.000334194 -0.000580051 0.000136352 10 1 0.000174823 0.000223757 0.000053463 11 1 -0.000085250 -0.000217650 -0.000340873 12 1 0.000016820 -0.000009144 0.000010938 13 1 0.000005749 0.000012756 0.000005284 14 1 0.000003799 0.000004700 0.000001567 15 1 0.000006842 -0.000011069 -0.000002636 16 1 0.000011477 -0.000012210 -0.000002477 17 1 -0.000251675 -0.000186701 0.000288375 18 5 -0.000314944 0.000435266 -0.000308178 19 1 -0.000071001 0.000086711 -0.000061037 20 1 -0.000021532 0.000033947 -0.000024129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580051 RMS 0.000157571 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000014( 1) 3 C 2 -0.000343( 2) 1 -0.001570( 20) 4 C 3 -0.000379( 3) 2 -0.002147( 21) 1 -0.003327( 38) 0 5 C 4 0.000087( 4) 3 -0.001455( 22) 2 -0.001815( 39) 0 6 C 1 0.000109( 5) 2 -0.000295( 23) 3 -0.002082( 40) 0 7 H 6 -0.000002( 6) 1 0.000028( 24) 2 0.000002( 41) 0 8 C 5 -0.000497( 7) 6 -0.000102( 25) 1 0.000101( 42) 0 9 C 8 -0.000098( 8) 5 -0.001345( 26) 6 0.001954( 43) 0 10 H 9 -0.000002( 9) 8 0.000201( 27) 5 0.000480( 44) 0 11 H 9 -0.000257( 10) 8 0.000065( 28) 5 0.000567( 45) 0 12 H 8 -0.000013( 11) 5 0.000031( 29) 6 -0.000017( 46) 0 13 H 4 0.000008( 12) 5 0.000003( 30) 6 0.000022( 47) 0 14 H 3 0.000002( 13) 4 -0.000008( 31) 5 0.000008( 48) 0 15 H 2 -0.000007( 14) 1 0.000002( 32) 6 0.000019( 49) 0 16 H 1 -0.000009( 15) 2 0.000016( 33) 3 -0.000022( 50) 0 17 H 9 -0.000236( 16) 2 -0.000779( 34) 3 0.000792( 51) 0 18 B 8 0.000068( 17) 2 -0.000730( 35) 3 -0.002264( 52) 0 19 H 18 0.000032( 18) 1 -0.000069( 36) 2 -0.000196( 53) 0 20 H 18 0.000028( 19) 19 -0.000070( 37) 1 -0.000039( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003327221 RMS 0.000880126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 20 Point Number: 151 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 5.91109 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309072 -0.110309 -0.266365 2 6 0 -2.321378 -0.110736 1.123752 3 6 0 -1.114109 -0.066586 1.814536 4 6 0 0.090612 -0.018407 1.122152 5 6 0 0.120034 -0.018577 -0.276074 6 6 0 -1.100631 -0.067763 -0.954985 7 1 0 -1.104177 -0.074000 -2.040076 8 6 0 1.411475 0.059664 -1.055563 9 6 0 2.552471 -0.889866 -0.524879 10 1 0 3.139078 -1.281998 -1.354201 11 1 0 2.113908 -1.719396 0.031728 12 1 0 1.214478 -0.217406 -2.092330 13 1 0 1.018847 0.026105 1.680904 14 1 0 -1.109649 -0.067028 2.898526 15 1 0 -3.259960 -0.146930 1.663707 16 1 0 -3.241050 -0.147749 -0.818597 17 1 0 3.252374 -0.393789 0.161705 18 5 0 2.246665 1.365250 -0.927351 19 1 0 2.195427 2.011898 0.072499 20 1 0 3.036899 1.653595 -1.772986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390172 0.000000 3 C 2.400000 1.391629 0.000000 4 C 2.773970 2.413756 1.390348 0.000000 5 C 2.430857 2.815758 2.428181 1.398536 0.000000 6 C 1.391523 2.411061 2.769555 2.394994 1.397628 7 H 2.144561 3.390093 3.854632 3.380873 2.147899 8 C 3.807124 4.325810 3.825177 2.548179 1.510478 9 C 4.930430 5.203790 4.426564 3.087541 2.595727 10 H 5.677903 6.109720 5.441298 4.125789 3.445754 11 H 4.716013 4.842733 4.041074 2.859391 2.638761 12 H 3.970015 4.780882 4.550678 3.411096 2.129819 13 H 3.858174 3.389136 2.139147 1.084345 2.153978 14 H 3.384823 2.149423 1.083999 2.144410 3.404783 15 H 2.151908 1.083420 2.152645 3.396488 3.899177 16 H 1.083949 2.149392 3.385832 3.857876 3.407037 17 H 5.585095 5.663246 4.680287 3.325674 3.184963 18 B 4.834140 5.220399 4.567592 3.280782 2.619484 19 H 4.990901 5.100218 4.278764 3.107114 2.924310 20 H 5.827578 6.341536 5.749800 4.456234 3.680354 6 7 8 9 10 6 C 0.000000 7 H 1.085115 0.000000 8 C 2.517346 2.704743 0.000000 9 C 3.769085 4.041354 1.576422 0.000000 10 H 4.428191 4.464851 2.207681 1.088876 0.000000 11 H 3.746300 4.166026 2.200152 1.090994 1.778508 12 H 2.583733 2.323673 1.091083 2.167794 2.319973 13 H 3.383624 4.285201 2.764694 2.838395 3.926624 14 H 3.853522 4.938610 4.691155 5.080147 6.132986 15 H 3.395073 4.286109 5.409197 6.255096 7.165461 16 H 2.146251 2.462453 4.663171 5.848239 6.502263 17 H 4.505768 4.891793 2.253058 1.098797 1.760603 18 B 3.641247 3.812839 1.555164 2.311071 2.826044 19 H 4.030473 4.438618 2.387116 2.984054 3.711564 20 H 4.555365 4.494934 2.386904 2.874306 2.967074 11 12 13 14 15 11 H 0.000000 12 H 2.752557 0.000000 13 H 2.639264 3.786141 0.000000 14 H 4.619542 5.507524 2.453930 0.000000 15 H 5.832192 5.842378 4.282339 2.480927 0.000000 16 H 5.645238 4.634542 4.942110 4.285602 2.482376 17 H 1.752207 3.043815 2.733664 5.159865 6.687858 18 B 3.233032 2.219772 3.178653 5.287116 6.270820 19 H 3.732407 3.258611 2.813304 4.819947 6.078958 20 H 3.935222 2.631320 4.318635 6.478998 7.396160 16 17 18 19 20 16 H 0.000000 17 H 6.571612 0.000000 18 B 5.693506 2.300372 0.000000 19 H 5.917213 2.629150 1.191838 0.000000 20 H 6.600632 2.825109 1.192775 2.059677 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6306428 1.0932056 0.9715843 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4480473023 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.95D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000063 -0.000053 -0.000011 Rot= 1.000000 -0.000040 0.000013 0.000008 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400144154 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15529141D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.14D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.47D-04 4.20D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.16D-06 1.23D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.70D-09 6.92D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.49D-12 2.24D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.22D-15 7.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 340 with 63 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 0.000124654 -0.000062811 -0.000010305 2 6 0.000091368 -0.000052553 -0.000011889 3 6 0.000071020 0.000055793 0.000019311 4 6 0.000083878 0.000132667 0.000049886 5 6 0.000122954 0.000117818 0.000051626 6 6 0.000143831 0.000032921 0.000018246 7 1 0.000014143 0.000001040 0.000001465 8 6 0.000227786 -0.000006469 0.000136233 9 6 -0.000340048 -0.000590438 0.000138637 10 1 0.000177756 0.000227475 0.000057658 11 1 -0.000084229 -0.000219301 -0.000348176 12 1 0.000017338 -0.000009243 0.000011326 13 1 0.000005660 0.000012454 0.000005778 14 1 0.000003589 0.000004597 0.000001634 15 1 0.000006806 -0.000010735 -0.000002908 16 1 0.000011856 -0.000011752 -0.000002751 17 1 -0.000257426 -0.000191853 0.000291161 18 5 -0.000324920 0.000446090 -0.000318179 19 1 -0.000071437 0.000087937 -0.000062181 20 1 -0.000024578 0.000036364 -0.000026574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590438 RMS 0.000160817 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000022( 1) 3 C 2 -0.000353( 2) 1 -0.001623( 20) 4 C 3 -0.000380( 3) 2 -0.002193( 21) 1 -0.003402( 38) 0 5 C 4 0.000099( 4) 3 -0.001473( 22) 2 -0.001849( 39) 0 6 C 1 0.000106( 5) 2 -0.000317( 23) 3 -0.002115( 40) 0 7 H 6 -0.000002( 6) 1 0.000029( 24) 2 0.000002( 41) 0 8 C 5 -0.000506( 7) 6 -0.000125( 25) 1 0.000103( 42) 0 9 C 8 -0.000099( 8) 5 -0.001366( 26) 6 0.001983( 43) 0 10 H 9 -0.000004( 9) 8 0.000209( 27) 5 0.000487( 44) 0 11 H 9 -0.000263( 10) 8 0.000071( 28) 5 0.000573( 45) 0 12 H 8 -0.000014( 11) 5 0.000032( 29) 6 -0.000017( 46) 0 13 H 4 0.000008( 12) 5 0.000004( 30) 6 0.000022( 47) 0 14 H 3 0.000002( 13) 4 -0.000007( 31) 5 0.000008( 48) 0 15 H 2 -0.000007( 14) 1 0.000002( 32) 6 0.000019( 49) 0 16 H 1 -0.000009( 15) 2 0.000017( 33) 3 -0.000021( 50) 0 17 H 9 -0.000243( 16) 2 -0.000790( 34) 3 0.000801( 51) 0 18 B 8 0.000067( 17) 2 -0.000746( 35) 3 -0.002336( 52) 0 19 H 18 0.000032( 18) 1 -0.000067( 36) 2 -0.000195( 53) 0 20 H 18 0.000031( 19) 19 -0.000075( 37) 1 -0.000045( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003401943 RMS 0.000899030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt152 Step number 1 out of a maximum of 20 Point Number: 152 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 5.95023 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308782 -0.110449 -0.266390 2 6 0 -2.321168 -0.110854 1.123723 3 6 0 -1.113947 -0.066459 1.814581 4 6 0 0.090805 -0.018106 1.122270 5 6 0 0.120320 -0.018310 -0.275952 6 6 0 -1.100296 -0.067687 -0.954942 7 1 0 -1.103783 -0.073970 -2.040035 8 6 0 1.412004 0.059648 -1.055247 9 6 0 2.551657 -0.891191 -0.524588 10 1 0 3.144275 -1.275957 -1.353140 11 1 0 2.111214 -1.726050 0.022581 12 1 0 1.214953 -0.217661 -2.092013 13 1 0 1.019004 0.026440 1.681068 14 1 0 -1.109554 -0.066904 2.898571 15 1 0 -3.259775 -0.147219 1.663624 16 1 0 -3.240722 -0.148064 -0.818676 17 1 0 3.245740 -0.398703 0.170171 18 5 0 2.245839 1.366377 -0.928159 19 1 0 2.193477 2.014320 0.070805 20 1 0 3.036194 1.654615 -1.773741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390169 0.000000 3 C 2.400002 1.391631 0.000000 4 C 2.773973 2.413755 1.390345 0.000000 5 C 2.430869 2.815762 2.428181 1.398533 0.000000 6 C 1.391536 2.411066 2.769558 2.394993 1.397631 7 H 2.144567 3.390096 3.854637 3.380878 2.147910 8 C 3.807293 4.325916 3.825212 2.548175 1.510571 9 C 4.929512 5.202910 4.425895 3.087104 2.595214 10 H 5.681133 6.112559 5.443326 4.127169 3.447653 11 H 4.714875 4.844314 4.045636 2.865039 2.639916 12 H 3.970026 4.780849 4.550618 3.411034 2.129799 13 H 3.858173 3.389135 2.139144 1.084340 2.153964 14 H 3.384823 2.149425 1.083999 2.144409 3.404783 15 H 2.151905 1.083420 2.152647 3.396486 3.899182 16 H 1.083949 2.149390 3.385834 3.857879 3.407050 17 H 5.579104 5.655314 4.671332 3.317373 3.179933 18 B 4.833584 5.220152 4.567692 3.281040 2.619267 19 H 4.989859 5.099708 4.278955 3.107663 2.924005 20 H 5.827206 6.341412 5.749941 4.456478 3.680268 6 7 8 9 10 6 C 0.000000 7 H 1.085116 0.000000 8 C 2.517524 2.704967 0.000000 9 C 3.768305 4.040628 1.576231 0.000000 10 H 4.431124 4.467952 2.207565 1.088917 0.000000 11 H 3.744265 4.161726 2.199847 1.091042 1.778316 12 H 2.583758 2.323766 1.091152 2.167312 2.321251 13 H 3.383614 4.285198 2.764593 2.838307 3.926758 14 H 3.853525 4.938615 4.691157 5.079560 6.134649 15 H 3.395080 4.286112 5.409304 6.254159 7.168457 16 H 2.146265 2.462461 4.663365 5.847254 6.505842 17 H 4.501498 4.889664 2.252626 1.098629 1.760780 18 B 3.640588 3.811934 1.555305 2.313657 2.823070 19 H 4.029374 4.437176 2.387349 2.987437 3.709119 20 H 4.554921 4.494256 2.387079 2.876854 2.962573 11 12 13 14 15 11 H 0.000000 12 H 2.747732 0.000000 13 H 2.648533 3.786043 0.000000 14 H 4.625736 5.507449 2.453933 0.000000 15 H 5.833803 5.842343 4.282338 2.480926 0.000000 16 H 5.642781 4.634574 4.942109 4.285602 2.482373 17 H 1.752365 3.045382 2.724318 5.150034 6.679474 18 B 3.238076 2.219563 3.179405 5.287421 6.270574 19 H 3.741586 3.258379 2.814960 4.820558 6.078428 20 H 3.938433 2.631279 4.319226 6.479302 7.396034 16 17 18 19 20 16 H 0.000000 17 H 6.566189 0.000000 18 B 5.692791 2.306868 0.000000 19 H 5.915877 2.634353 1.191848 0.000000 20 H 6.600112 2.835281 1.192791 2.059589 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6285798 1.0933247 0.9718416 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4427492679 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.96D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000063 -0.000052 -0.000012 Rot= 1.000000 -0.000041 0.000013 0.000008 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400173668 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15757889D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.15D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.48D-04 4.19D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.15D-06 1.24D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.69D-09 6.87D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.46D-12 2.22D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.15D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 340 with 63 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 0.000128131 -0.000060112 -0.000011688 2 6 0.000091984 -0.000050520 -0.000013361 3 6 0.000070369 0.000055209 0.000020114 4 6 0.000084556 0.000130575 0.000053156 5 6 0.000126872 0.000115888 0.000055002 6 6 0.000148869 0.000033458 0.000019274 7 1 0.000014733 0.000001150 0.000001550 8 6 0.000234310 -0.000008466 0.000141770 9 6 -0.000345842 -0.000600658 0.000140612 10 1 0.000180527 0.000231032 0.000061931 11 1 -0.000083063 -0.000220718 -0.000355319 12 1 0.000017837 -0.000009294 0.000011705 13 1 0.000005557 0.000012172 0.000006286 14 1 0.000003368 0.000004506 0.000001702 15 1 0.000006763 -0.000010417 -0.000003187 16 1 0.000012237 -0.000011312 -0.000003031 17 1 -0.000263071 -0.000196984 0.000293632 18 5 -0.000334665 0.000456616 -0.000327857 19 1 -0.000071766 0.000089051 -0.000063232 20 1 -0.000027705 0.000038821 -0.000029059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600658 RMS 0.000164001 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000030( 1) 3 C 2 -0.000364( 2) 1 -0.001677( 20) 4 C 3 -0.000381( 3) 2 -0.002238( 21) 1 -0.003475( 38) 0 5 C 4 0.000112( 4) 3 -0.001490( 22) 2 -0.001882( 39) 0 6 C 1 0.000103( 5) 2 -0.000341( 23) 3 -0.002147( 40) 0 7 H 6 -0.000002( 6) 1 0.000030( 24) 2 0.000002( 41) 0 8 C 5 -0.000514( 7) 6 -0.000150( 25) 1 0.000105( 42) 0 9 C 8 -0.000100( 8) 5 -0.001386( 26) 6 0.002012( 43) 0 10 H 9 -0.000007( 9) 8 0.000218( 27) 5 0.000495( 44) 0 11 H 9 -0.000269( 10) 8 0.000076( 28) 5 0.000578( 45) 0 12 H 8 -0.000014( 11) 5 0.000033( 29) 6 -0.000017( 46) 0 13 H 4 0.000008( 12) 5 0.000005( 30) 6 0.000021( 47) 0 14 H 3 0.000002( 13) 4 -0.000007( 31) 5 0.000008( 48) 0 15 H 2 -0.000007( 14) 1 0.000001( 32) 6 0.000018( 49) 0 16 H 1 -0.000009( 15) 2 0.000018( 33) 3 -0.000020( 50) 0 17 H 9 -0.000250( 16) 2 -0.000800( 34) 3 0.000810( 51) 0 18 B 8 0.000066( 17) 2 -0.000762( 35) 3 -0.002406( 52) 0 19 H 18 0.000032( 18) 1 -0.000065( 36) 2 -0.000194( 53) 0 20 H 18 0.000033( 19) 19 -0.000081( 37) 1 -0.000051( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003475439 RMS 0.000917582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 20 Point Number: 153 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 5.98938 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308490 -0.110582 -0.266418 2 6 0 -2.320960 -0.110965 1.123691 3 6 0 -1.113790 -0.066336 1.814628 4 6 0 0.090996 -0.017814 1.122394 5 6 0 0.120611 -0.018051 -0.275824 6 6 0 -1.099955 -0.067611 -0.954898 7 1 0 -1.103380 -0.073938 -2.039992 8 6 0 1.412539 0.059628 -1.054924 9 6 0 2.550843 -0.892516 -0.524297 10 1 0 3.149460 -1.269919 -1.351979 11 1 0 2.108599 -1.732629 0.013389 12 1 0 1.215434 -0.217913 -2.091691 13 1 0 1.019157 0.026762 1.681243 14 1 0 -1.109467 -0.066785 2.898618 15 1 0 -3.259595 -0.147494 1.663535 16 1 0 -3.240389 -0.148361 -0.818761 17 1 0 3.239063 -0.403676 0.178561 18 5 0 2.245004 1.367510 -0.928977 19 1 0 2.191554 2.016730 0.069111 20 1 0 3.035416 1.655684 -1.774551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390165 0.000000 3 C 2.400004 1.391634 0.000000 4 C 2.773975 2.413754 1.390342 0.000000 5 C 2.430881 2.815767 2.428181 1.398531 0.000000 6 C 1.391548 2.411071 2.769560 2.394991 1.397634 7 H 2.144574 3.390098 3.854642 3.380883 2.147922 8 C 3.807462 4.326023 3.825249 2.548173 1.510665 9 C 4.928594 5.202033 4.425232 3.086672 2.594698 10 H 5.684340 6.115359 5.445302 4.128497 3.449523 11 H 4.713810 4.845983 4.050282 2.870750 2.641121 12 H 3.970036 4.780816 4.550559 3.410974 2.129779 13 H 3.858171 3.389131 2.139140 1.084335 2.153951 14 H 3.384823 2.149426 1.083999 2.144407 3.404783 15 H 2.151902 1.083421 2.152648 3.396485 3.899187 16 H 1.083949 2.149388 3.385837 3.857881 3.407064 17 H 5.573083 5.647371 4.662385 3.309084 3.174888 18 B 4.833017 5.219901 4.567798 3.281310 2.619052 19 H 4.988830 5.099216 4.279168 3.108234 2.923716 20 H 5.826791 6.341264 5.750084 4.456736 3.680172 6 7 8 9 10 6 C 0.000000 7 H 1.085118 0.000000 8 C 2.517702 2.705189 0.000000 9 C 3.767521 4.039895 1.576033 0.000000 10 H 4.434045 4.471061 2.207450 1.088959 0.000000 11 H 3.742283 4.157456 2.199540 1.091089 1.778123 12 H 2.583780 2.323855 1.091221 2.166825 2.322574 13 H 3.383605 4.285195 2.764497 2.838229 3.926832 14 H 3.853528 4.938619 4.691161 5.078981 6.136250 15 H 3.395087 4.286116 5.409413 6.253228 7.171412 16 H 2.146278 2.462469 4.663558 5.846268 6.509408 17 H 4.497193 4.887485 2.252182 1.098463 1.760954 18 B 3.639918 3.811011 1.555448 2.316252 2.820108 19 H 4.028288 4.435741 2.387586 2.990808 3.706635 20 H 4.554435 4.493517 2.387256 2.879457 2.958163 11 12 13 14 15 11 H 0.000000 12 H 2.742895 0.000000 13 H 2.657834 3.785951 0.000000 14 H 4.632012 5.507376 2.453934 0.000000 15 H 5.835507 5.842309 4.282335 2.480926 0.000000 16 H 5.640395 4.634604 4.942107 4.285603 2.482370 17 H 1.752526 3.046904 2.715016 5.140225 6.671081 18 B 3.243073 2.219343 3.180182 5.287737 6.270324 19 H 3.750691 3.258144 2.816639 4.821190 6.077917 20 H 3.941622 2.631212 4.319861 6.479619 7.395881 16 17 18 19 20 16 H 0.000000 17 H 6.560727 0.000000 18 B 5.692061 2.313415 0.000000 19 H 5.914553 2.639624 1.191857 0.000000 20 H 6.599534 2.845537 1.192808 2.059502 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6265085 1.0934436 0.9720991 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4374334517 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.96D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000063 -0.000051 -0.000013 Rot= 1.000000 -0.000041 0.000013 0.000008 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400203685 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15935106D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.16D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.48D-04 4.19D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.15D-06 1.25D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.68D-09 6.82D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.42D-12 2.20D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.08D-15 7.40D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 340 with 63 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 0.000131591 -0.000057523 -0.000013109 2 6 0.000092525 -0.000048569 -0.000014873 3 6 0.000069607 0.000054700 0.000020922 4 6 0.000085137 0.000128620 0.000056478 5 6 0.000130753 0.000113958 0.000058421 6 6 0.000153904 0.000033944 0.000020312 7 1 0.000015327 0.000001253 0.000001637 8 6 0.000240697 -0.000010395 0.000147264 9 6 -0.000351516 -0.000610634 0.000142252 10 1 0.000183115 0.000234400 0.000066267 11 1 -0.000081743 -0.000221880 -0.000362260 12 1 0.000018316 -0.000009295 0.000012074 13 1 0.000005442 0.000011912 0.000006804 14 1 0.000003134 0.000004428 0.000001770 15 1 0.000006712 -0.000010112 -0.000003473 16 1 0.000012619 -0.000010888 -0.000003317 17 1 -0.000268579 -0.000202070 0.000295759 18 5 -0.000344150 0.000466795 -0.000337165 19 1 -0.000071982 0.000090046 -0.000064183 20 1 -0.000030910 0.000041311 -0.000031579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610634 RMS 0.000167102 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000038( 1) 3 C 2 -0.000373( 2) 1 -0.001731( 20) 4 C 3 -0.000381( 3) 2 -0.002281( 21) 1 -0.003547( 38) 0 5 C 4 0.000125( 4) 3 -0.001506( 22) 2 -0.001915( 39) 0 6 C 1 0.000099( 5) 2 -0.000365( 23) 3 -0.002178( 40) 0 7 H 6 -0.000002( 6) 1 0.000031( 24) 2 0.000002( 41) 0 8 C 5 -0.000522( 7) 6 -0.000176( 25) 1 0.000107( 42) 0 9 C 8 -0.000101( 8) 5 -0.001405( 26) 6 0.002040( 43) 0 10 H 9 -0.000009( 9) 8 0.000226( 27) 5 0.000501( 44) 0 11 H 9 -0.000275( 10) 8 0.000082( 28) 5 0.000583( 45) 0 12 H 8 -0.000014( 11) 5 0.000034( 29) 6 -0.000017( 46) 0 13 H 4 0.000008( 12) 5 0.000006( 30) 6 0.000021( 47) 0 14 H 3 0.000002( 13) 4 -0.000006( 31) 5 0.000008( 48) 0 15 H 2 -0.000008( 14) 1 0.000001( 32) 6 0.000018( 49) 0 16 H 1 -0.000009( 15) 2 0.000019( 33) 3 -0.000019( 50) 0 17 H 9 -0.000257( 16) 2 -0.000809( 34) 3 0.000817( 51) 0 18 B 8 0.000066( 17) 2 -0.000777( 35) 3 -0.002474( 52) 0 19 H 18 0.000032( 18) 1 -0.000062( 36) 2 -0.000193( 53) 0 20 H 18 0.000035( 19) 19 -0.000087( 37) 1 -0.000057( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003547294 RMS 0.000935674 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 Step number 1 out of a maximum of 20 Point Number: 154 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 6.02852 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308195 -0.110706 -0.266449 2 6 0 -2.320754 -0.111071 1.123656 3 6 0 -1.113637 -0.066215 1.814675 4 6 0 0.091185 -0.017531 1.122522 5 6 0 0.120905 -0.017801 -0.275691 6 6 0 -1.099609 -0.067535 -0.954852 7 1 0 -1.102968 -0.073904 -2.039948 8 6 0 1.413079 0.059604 -1.054595 9 6 0 2.550030 -0.893842 -0.524007 10 1 0 3.154632 -1.263886 -1.350719 11 1 0 2.106062 -1.739133 0.004153 12 1 0 1.215920 -0.218159 -2.091365 13 1 0 1.019303 0.027073 1.681429 14 1 0 -1.109388 -0.066669 2.898666 15 1 0 -3.259419 -0.147757 1.663440 16 1 0 -3.240052 -0.148643 -0.818852 17 1 0 3.232342 -0.408706 0.186872 18 5 0 2.244160 1.368650 -0.929804 19 1 0 2.189657 2.019125 0.067421 20 1 0 3.034566 1.656803 -1.775414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390162 0.000000 3 C 2.400005 1.391637 0.000000 4 C 2.773976 2.413753 1.390338 0.000000 5 C 2.430893 2.815772 2.428181 1.398529 0.000000 6 C 1.391561 2.411076 2.769562 2.394989 1.397637 7 H 2.144580 3.390100 3.854645 3.380887 2.147933 8 C 3.807631 4.326132 3.825288 2.548174 1.510760 9 C 4.927675 5.201160 4.424574 3.086244 2.594178 10 H 5.687525 6.118118 5.447224 4.129774 3.451364 11 H 4.712818 4.847739 4.055010 2.876524 2.642374 12 H 3.970044 4.780784 4.550502 3.410917 2.129759 13 H 3.858167 3.389127 2.139133 1.084329 2.153938 14 H 3.384823 2.149428 1.083999 2.144405 3.404783 15 H 2.151899 1.083422 2.152650 3.396483 3.899193 16 H 1.083949 2.149386 3.385838 3.857883 3.407077 17 H 5.567032 5.639418 4.653447 3.300807 3.169828 18 B 4.832439 5.219647 4.567909 3.281591 2.618839 19 H 4.987817 5.098743 4.279403 3.108825 2.923444 20 H 5.826333 6.341091 5.750227 4.457008 3.680066 6 7 8 9 10 6 C 0.000000 7 H 1.085120 0.000000 8 C 2.517879 2.705409 0.000000 9 C 3.766732 4.039154 1.575830 0.000000 10 H 4.436951 4.474176 2.207334 1.089003 0.000000 11 H 3.740354 4.153216 2.199232 1.091135 1.777930 12 H 2.583800 2.323939 1.091291 2.166335 2.323942 13 H 3.383595 4.285193 2.764406 2.838161 3.926847 14 H 3.853530 4.938623 4.691167 5.078409 6.137789 15 H 3.395094 4.286119 5.409523 6.252300 7.174325 16 H 2.146292 2.462476 4.663750 5.845280 6.512958 17 H 4.492853 4.885257 2.251726 1.098297 1.761124 18 B 3.639237 3.810072 1.555593 2.318857 2.817158 19 H 4.027215 4.434315 2.387827 2.994167 3.704114 20 H 4.553906 4.492717 2.387435 2.882114 2.953846 11 12 13 14 15 11 H 0.000000 12 H 2.738048 0.000000 13 H 2.667168 3.785865 0.000000 14 H 4.638368 5.507305 2.453931 0.000000 15 H 5.837302 5.842275 4.282330 2.480926 0.000000 16 H 5.638078 4.634631 4.942104 4.285602 2.482368 17 H 1.752692 3.048382 2.705761 5.130441 6.662680 18 B 3.248024 2.219114 3.180981 5.288062 6.270070 19 H 3.759720 3.257907 2.818337 4.821844 6.077423 20 H 3.944788 2.631118 4.320540 6.479948 7.395701 16 17 18 19 20 16 H 0.000000 17 H 6.555227 0.000000 18 B 5.691315 2.320014 0.000000 19 H 5.913242 2.644962 1.191866 0.000000 20 H 6.598899 2.855873 1.192825 2.059415 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6244291 1.0935623 0.9723567 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4321057697 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.97D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000063 -0.000051 -0.000014 Rot= 1.000000 -0.000041 0.000013 0.000008 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400234187 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16066530D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.17D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.48D-04 4.19D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.15D-06 1.25D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.67D-09 6.77D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.38D-12 2.18D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 5.02D-15 7.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 340 with 63 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 0.000135019 -0.000055038 -0.000014565 2 6 0.000092983 -0.000046694 -0.000016423 3 6 0.000068731 0.000054264 0.000021733 4 6 0.000085616 0.000126790 0.000059840 5 6 0.000134580 0.000112011 0.000061874 6 6 0.000158918 0.000034368 0.000021358 7 1 0.000015924 0.000001346 0.000001724 8 6 0.000246917 -0.000012255 0.000152702 9 6 -0.000357019 -0.000620305 0.000143540 10 1 0.000185500 0.000237555 0.000070653 11 1 -0.000080266 -0.000222774 -0.000368965 12 1 0.000018771 -0.000009247 0.000012430 13 1 0.000005318 0.000011678 0.000007330 14 1 0.000002888 0.000004363 0.000001838 15 1 0.000006653 -0.000009819 -0.000003765 16 1 0.000013000 -0.000010481 -0.000003608 17 1 -0.000273922 -0.000207091 0.000297521 18 5 -0.000353347 0.000476583 -0.000346061 19 1 -0.000072077 0.000090918 -0.000065030 20 1 -0.000034186 0.000043828 -0.000034127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620305 RMS 0.000170101 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000047( 1) 3 C 2 -0.000383( 2) 1 -0.001784( 20) 4 C 3 -0.000381( 3) 2 -0.002323( 21) 1 -0.003617( 38) 0 5 C 4 0.000139( 4) 3 -0.001520( 22) 2 -0.001947( 39) 0 6 C 1 0.000095( 5) 2 -0.000390( 23) 3 -0.002208( 40) 0 7 H 6 -0.000002( 6) 1 0.000033( 24) 2 0.000003( 41) 0 8 C 5 -0.000529( 7) 6 -0.000203( 25) 1 0.000108( 42) 0 9 C 8 -0.000102( 8) 5 -0.001423( 26) 6 0.002068( 43) 0 10 H 9 -0.000011( 9) 8 0.000235( 27) 5 0.000507( 44) 0 11 H 9 -0.000281( 10) 8 0.000088( 28) 5 0.000587( 45) 0 12 H 8 -0.000015( 11) 5 0.000035( 29) 6 -0.000017( 46) 0 13 H 4 0.000009( 12) 5 0.000007( 30) 6 0.000020( 47) 0 14 H 3 0.000002( 13) 4 -0.000006( 31) 5 0.000008( 48) 0 15 H 2 -0.000008( 14) 1 0.000000( 32) 6 0.000017( 49) 0 16 H 1 -0.000009( 15) 2 0.000020( 33) 3 -0.000018( 50) 0 17 H 9 -0.000263( 16) 2 -0.000818( 34) 3 0.000824( 51) 0 18 B 8 0.000065( 17) 2 -0.000792( 35) 3 -0.002541( 52) 0 19 H 18 0.000032( 18) 1 -0.000060( 36) 2 -0.000191( 53) 0 20 H 18 0.000037( 19) 19 -0.000093( 37) 1 -0.000064( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003617174 RMS 0.000953220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 20 Point Number: 155 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 6.06767 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307896 -0.110824 -0.266482 2 6 0 -2.320551 -0.111171 1.123619 3 6 0 -1.113488 -0.066097 1.814723 4 6 0 0.091372 -0.017257 1.122657 5 6 0 0.121203 -0.017559 -0.275552 6 6 0 -1.099257 -0.067460 -0.954804 7 1 0 -1.102546 -0.073868 -2.039902 8 6 0 1.413624 0.059576 -1.054258 9 6 0 2.549217 -0.895169 -0.523719 10 1 0 3.159789 -1.257859 -1.349361 11 1 0 2.103603 -1.745560 -0.005126 12 1 0 1.216410 -0.218401 -2.091035 13 1 0 1.019444 0.027373 1.681626 14 1 0 -1.109316 -0.066556 2.898714 15 1 0 -3.259247 -0.148008 1.663338 16 1 0 -3.239709 -0.148910 -0.818950 17 1 0 3.225580 -0.413795 0.195104 18 5 0 2.243306 1.369795 -0.930639 19 1 0 2.187787 2.021506 0.065734 20 1 0 3.033641 1.657970 -1.776331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390159 0.000000 3 C 2.400006 1.391639 0.000000 4 C 2.773977 2.413751 1.390334 0.000000 5 C 2.430906 2.815778 2.428182 1.398526 0.000000 6 C 1.391573 2.411081 2.769564 2.394986 1.397640 7 H 2.144587 3.390102 3.854649 3.380891 2.147945 8 C 3.807800 4.326242 3.825329 2.548178 1.510856 9 C 4.926756 5.200290 4.423922 3.085820 2.593654 10 H 5.690685 6.120837 5.449094 4.130998 3.453175 11 H 4.711900 4.849581 4.059818 2.882360 2.643677 12 H 3.970050 4.780752 4.550447 3.410862 2.129740 13 H 3.858163 3.389120 2.139124 1.084323 2.153927 14 H 3.384823 2.149429 1.083999 2.144403 3.404782 15 H 2.151896 1.083422 2.152652 3.396480 3.899199 16 H 1.083949 2.149384 3.385840 3.857884 3.407091 17 H 5.560954 5.631455 4.644520 3.292545 3.164755 18 B 4.831851 5.219390 4.568027 3.281883 2.618628 19 H 4.986819 5.098288 4.279657 3.109436 2.923188 20 H 5.825830 6.340895 5.750370 4.457293 3.679950 6 7 8 9 10 6 C 0.000000 7 H 1.085122 0.000000 8 C 2.518055 2.705627 0.000000 9 C 3.765939 4.038406 1.575620 0.000000 10 H 4.439842 4.477296 2.207218 1.089048 0.000000 11 H 3.738478 4.149007 2.198923 1.091181 1.777737 12 H 2.583818 2.324018 1.091362 2.165841 2.325355 13 H 3.383585 4.285191 2.764322 2.838105 3.926803 14 H 3.853531 4.938626 4.691175 5.077846 6.139267 15 H 3.395101 4.286122 5.409634 6.251378 7.177196 16 H 2.146306 2.462483 4.663942 5.844291 6.516493 17 H 4.488479 4.882978 2.251259 1.098132 1.761292 18 B 3.638546 3.809115 1.555741 2.321471 2.814221 19 H 4.026156 4.432898 2.388070 2.997512 3.701556 20 H 4.553335 4.491857 2.387616 2.884827 2.949624 11 12 13 14 15 11 H 0.000000 12 H 2.733193 0.000000 13 H 2.676532 3.785785 0.000000 14 H 4.644803 5.507236 2.453925 0.000000 15 H 5.839187 5.842241 4.282323 2.480926 0.000000 16 H 5.635831 4.634655 4.942099 4.285602 2.482365 17 H 1.752861 3.049815 2.696555 5.120684 6.654271 18 B 3.252926 2.218874 3.181802 5.288395 6.269811 19 H 3.768672 3.257669 2.820053 4.822517 6.076949 20 H 3.947931 2.630996 4.321262 6.480288 7.395494 16 17 18 19 20 16 H 0.000000 17 H 6.549689 0.000000 18 B 5.690554 2.326661 0.000000 19 H 5.911944 2.650365 1.191876 0.000000 20 H 6.598206 2.866288 1.192841 2.059328 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6223419 1.0936809 0.9726145 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4267713295 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.98D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000064 -0.000050 -0.000015 Rot= 1.000000 -0.000041 0.000013 0.000008 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400265149 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16158262D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.29D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.18D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.48D-04 4.19D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.15D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.66D-09 6.72D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.35D-12 2.16D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.95D-15 7.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 340 with 63 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 0.000138401 -0.000052656 -0.000016053 2 6 0.000093354 -0.000044887 -0.000018009 3 6 0.000067739 0.000053899 0.000022545 4 6 0.000085991 0.000125081 0.000063235 5 6 0.000138336 0.000110035 0.000065355 6 6 0.000163892 0.000034722 0.000022407 7 1 0.000016520 0.000001429 0.000001812 8 6 0.000252944 -0.000014041 0.000158073 9 6 -0.000362312 -0.000629622 0.000144464 10 1 0.000187671 0.000240478 0.000075075 11 1 -0.000078631 -0.000223389 -0.000375407 12 1 0.000019200 -0.000009149 0.000012774 13 1 0.000005186 0.000011475 0.000007859 14 1 0.000002630 0.000004312 0.000001906 15 1 0.000006585 -0.000009537 -0.000004063 16 1 0.000013378 -0.000010089 -0.000003905 17 1 -0.000279080 -0.000212031 0.000298905 18 5 -0.000362229 0.000485943 -0.000354509 19 1 -0.000072048 0.000091669 -0.000065769 20 1 -0.000037527 0.000046359 -0.000036697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629622 RMS 0.000172985 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000056( 1) 3 C 2 -0.000393( 2) 1 -0.001838( 20) 4 C 3 -0.000380( 3) 2 -0.002363( 21) 1 -0.003685( 38) 0 5 C 4 0.000152( 4) 3 -0.001532( 22) 2 -0.001979( 39) 0 6 C 1 0.000090( 5) 2 -0.000415( 23) 3 -0.002236( 40) 0 7 H 6 -0.000002( 6) 1 0.000034( 24) 2 0.000003( 41) 0 8 C 5 -0.000536( 7) 6 -0.000232( 25) 1 0.000109( 42) 0 9 C 8 -0.000103( 8) 5 -0.001438( 26) 6 0.002094( 43) 0 10 H 9 -0.000014( 9) 8 0.000243( 27) 5 0.000513( 44) 0 11 H 9 -0.000287( 10) 8 0.000093( 28) 5 0.000591( 45) 0 12 H 8 -0.000015( 11) 5 0.000036( 29) 6 -0.000017( 46) 0 13 H 4 0.000009( 12) 5 0.000008( 30) 6 0.000020( 47) 0 14 H 3 0.000002( 13) 4 -0.000005( 31) 5 0.000008( 48) 0 15 H 2 -0.000008( 14) 1 -0.000000( 32) 6 0.000017( 49) 0 16 H 1 -0.000010( 15) 2 0.000021( 33) 3 -0.000018( 50) 0 17 H 9 -0.000270( 16) 2 -0.000825( 34) 3 0.000830( 51) 0 18 B 8 0.000064( 17) 2 -0.000807( 35) 3 -0.002604( 52) 0 19 H 18 0.000032( 18) 1 -0.000057( 36) 2 -0.000188( 53) 0 20 H 18 0.000040( 19) 19 -0.000098( 37) 1 -0.000070( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003684827 RMS 0.000970151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt156 Step number 1 out of a maximum of 20 Point Number: 156 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 6.10681 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307595 -0.110935 -0.266519 2 6 0 -2.320350 -0.111265 1.123578 3 6 0 -1.113343 -0.065981 1.814773 4 6 0 0.091557 -0.016989 1.122796 5 6 0 0.121505 -0.017324 -0.275407 6 6 0 -1.098899 -0.067385 -0.954754 7 1 0 -1.102115 -0.073831 -2.039854 8 6 0 1.414175 0.059544 -1.053914 9 6 0 2.548405 -0.896497 -0.523433 10 1 0 3.164930 -1.251839 -1.347907 11 1 0 2.101223 -1.751911 -0.014446 12 1 0 1.216904 -0.218636 -2.090701 13 1 0 1.019580 0.027664 1.681834 14 1 0 -1.109252 -0.066446 2.898764 15 1 0 -3.259079 -0.148249 1.663230 16 1 0 -3.239362 -0.149164 -0.819054 17 1 0 3.218776 -0.418941 0.203256 18 5 0 2.242444 1.370946 -0.931482 19 1 0 2.185946 2.023870 0.064052 20 1 0 3.032644 1.659187 -1.777302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390156 0.000000 3 C 2.400007 1.391641 0.000000 4 C 2.773978 2.413749 1.390330 0.000000 5 C 2.430920 2.815785 2.428183 1.398524 0.000000 6 C 1.391586 2.411086 2.769565 2.394983 1.397643 7 H 2.144593 3.390104 3.854652 3.380894 2.147956 8 C 3.807969 4.326353 3.825372 2.548184 1.510952 9 C 4.925835 5.199424 4.423275 3.085402 2.593126 10 H 5.693820 6.123515 5.450910 4.132172 3.454955 11 H 4.711053 4.851508 4.064707 2.888258 2.645029 12 H 3.970054 4.780720 4.550393 3.410811 2.129722 13 H 3.858157 3.389112 2.139112 1.084317 2.153916 14 H 3.384822 2.149430 1.083999 2.144400 3.404782 15 H 2.151894 1.083423 2.152653 3.396478 3.899206 16 H 1.083950 2.149381 3.385841 3.857885 3.407105 17 H 5.554848 5.623484 4.635604 3.284298 3.159668 18 B 4.831253 5.219130 4.568149 3.282185 2.618418 19 H 4.985837 5.097853 4.279931 3.110066 2.922947 20 H 5.825285 6.340674 5.750514 4.457592 3.679824 6 7 8 9 10 6 C 0.000000 7 H 1.085124 0.000000 8 C 2.518230 2.705842 0.000000 9 C 3.765141 4.037649 1.575406 0.000000 10 H 4.442717 4.480421 2.207102 1.089095 0.000000 11 H 3.736655 4.144829 2.198613 1.091225 1.777543 12 H 2.583833 2.324092 1.091433 2.165345 2.326813 13 H 3.383576 4.285190 2.764243 2.838060 3.926702 14 H 3.853533 4.938629 4.691186 5.077290 6.140684 15 H 3.395109 4.286125 5.409747 6.250460 7.180024 16 H 2.146319 2.462489 4.664132 5.843299 6.520010 17 H 4.484071 4.880650 2.250780 1.097969 1.761455 18 B 3.637844 3.808142 1.555890 2.324095 2.811297 19 H 4.025111 4.431491 2.388316 3.000844 3.698961 20 H 4.552722 4.490937 2.387800 2.887593 2.945497 11 12 13 14 15 11 H 0.000000 12 H 2.728330 0.000000 13 H 2.685928 3.785713 0.000000 14 H 4.651316 5.507170 2.453915 0.000000 15 H 5.841162 5.842206 4.282314 2.480926 0.000000 16 H 5.633653 4.634675 4.942094 4.285602 2.482363 17 H 1.753034 3.051205 2.687399 5.110953 6.645857 18 B 3.257781 2.218624 3.182644 5.288738 6.269549 19 H 3.777548 3.257428 2.821784 4.823209 6.076493 20 H 3.951050 2.630846 4.322027 6.480640 7.395259 16 17 18 19 20 16 H 0.000000 17 H 6.544115 0.000000 18 B 5.689778 2.333356 0.000000 19 H 5.910661 2.655832 1.191885 0.000000 20 H 6.597456 2.876781 1.192858 2.059242 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6202472 1.0937992 0.9728726 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4214345919 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.98D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000064 -0.000049 -0.000016 Rot= 1.000000 -0.000041 0.000012 0.000008 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400296549 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16216099D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.19D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.49D-04 4.18D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.14D-06 1.27D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.65D-09 6.68D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.31D-12 2.14D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.89D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 340 with 63 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 0.000141723 -0.000050374 -0.000017571 2 6 0.000093635 -0.000043146 -0.000019625 3 6 0.000066637 0.000053608 0.000023357 4 6 0.000086263 0.000123498 0.000066651 5 6 0.000142007 0.000108021 0.000068853 6 6 0.000168807 0.000034994 0.000023456 7 1 0.000017115 0.000001502 0.000001901 8 6 0.000258754 -0.000015751 0.000163363 9 6 -0.000367368 -0.000638553 0.000145018 10 1 0.000189620 0.000243156 0.000079523 11 1 -0.000076846 -0.000223722 -0.000381568 12 1 0.000019602 -0.000009001 0.000013105 13 1 0.000005049 0.000011311 0.000008387 14 1 0.000002360 0.000004276 0.000001974 15 1 0.000006509 -0.000009264 -0.000004366 16 1 0.000013753 -0.000009711 -0.000004205 17 1 -0.000284039 -0.000216877 0.000299912 18 5 -0.000370768 0.000494840 -0.000362482 19 1 -0.000071890 0.000092298 -0.000066402 20 1 -0.000040924 0.000048894 -0.000039281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638553 RMS 0.000175741 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000066( 1) 3 C 2 -0.000402( 2) 1 -0.001890( 20) 4 C 3 -0.000378( 3) 2 -0.002402( 21) 1 -0.003750( 38) 0 5 C 4 0.000167( 4) 3 -0.001542( 22) 2 -0.002009( 39) 0 6 C 1 0.000085( 5) 2 -0.000441( 23) 3 -0.002262( 40) 0 7 H 6 -0.000002( 6) 1 0.000035( 24) 2 0.000003( 41) 0 8 C 5 -0.000543( 7) 6 -0.000261( 25) 1 0.000109( 42) 0 9 C 8 -0.000105( 8) 5 -0.001452( 26) 6 0.002118( 43) 0 10 H 9 -0.000017( 9) 8 0.000251( 27) 5 0.000518( 44) 0 11 H 9 -0.000293( 10) 8 0.000099( 28) 5 0.000593( 45) 0 12 H 8 -0.000016( 11) 5 0.000036( 29) 6 -0.000016( 46) 0 13 H 4 0.000009( 12) 5 0.000009( 30) 6 0.000020( 47) 0 14 H 3 0.000002( 13) 4 -0.000005( 31) 5 0.000008( 48) 0 15 H 2 -0.000008( 14) 1 -0.000001( 32) 6 0.000016( 49) 0 16 H 1 -0.000010( 15) 2 0.000022( 33) 3 -0.000017( 50) 0 17 H 9 -0.000277( 16) 2 -0.000832( 34) 3 0.000835( 51) 0 18 B 8 0.000063( 17) 2 -0.000821( 35) 3 -0.002665( 52) 0 19 H 18 0.000032( 18) 1 -0.000054( 36) 2 -0.000186( 53) 0 20 H 18 0.000042( 19) 19 -0.000104( 37) 1 -0.000076( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003750078 RMS 0.000986416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt157 Step number 1 out of a maximum of 20 Point Number: 157 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 6.14596 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307290 -0.111039 -0.266558 2 6 0 -2.320151 -0.111355 1.123535 3 6 0 -1.113203 -0.065867 1.814823 4 6 0 0.091741 -0.016729 1.122942 5 6 0 0.121811 -0.017097 -0.275257 6 6 0 -1.098535 -0.067310 -0.954704 7 1 0 -1.101674 -0.073792 -2.039805 8 6 0 1.414731 0.059510 -1.053564 9 6 0 2.547593 -0.897827 -0.523150 10 1 0 3.170054 -1.245827 -1.346356 11 1 0 2.098922 -1.758186 -0.023807 12 1 0 1.217401 -0.218864 -2.090363 13 1 0 1.019710 0.027948 1.682053 14 1 0 -1.109196 -0.066338 2.898815 15 1 0 -3.258916 -0.148480 1.663116 16 1 0 -3.239010 -0.149405 -0.819164 17 1 0 3.211933 -0.424146 0.211327 18 5 0 2.241574 1.372102 -0.932331 19 1 0 2.184134 2.026218 0.062377 20 1 0 3.031572 1.660452 -1.778325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390152 0.000000 3 C 2.400007 1.391643 0.000000 4 C 2.773978 2.413747 1.390326 0.000000 5 C 2.430933 2.815792 2.428183 1.398522 0.000000 6 C 1.391598 2.411091 2.769566 2.394979 1.397646 7 H 2.144599 3.390106 3.854654 3.380897 2.147967 8 C 3.808137 4.326464 3.825417 2.548193 1.511050 9 C 4.924912 5.198561 4.422635 3.084989 2.592596 10 H 5.696930 6.126152 5.452674 4.133295 3.456706 11 H 4.710278 4.853519 4.069674 2.894215 2.646429 12 H 3.970056 4.780687 4.550341 3.410762 2.129703 13 H 3.858151 3.389102 2.139099 1.084310 2.153906 14 H 3.384821 2.149432 1.083999 2.144397 3.404781 15 H 2.151891 1.083423 2.152655 3.396476 3.899214 16 H 1.083950 2.149379 3.385842 3.857885 3.407119 17 H 5.548715 5.615506 4.626701 3.276069 3.154569 18 B 4.830645 5.218867 4.568276 3.282496 2.618209 19 H 4.984873 5.097436 4.280224 3.110713 2.922723 20 H 5.824695 6.340429 5.750657 4.457902 3.679687 6 7 8 9 10 6 C 0.000000 7 H 1.085126 0.000000 8 C 2.518405 2.706056 0.000000 9 C 3.764338 4.036883 1.575185 0.000000 10 H 4.445576 4.483548 2.206987 1.089142 0.000000 11 H 3.734884 4.140682 2.198303 1.091269 1.777350 12 H 2.583844 2.324159 1.091505 2.164846 2.328316 13 H 3.383566 4.285190 2.764170 2.838028 3.926544 14 H 3.853533 4.938632 4.691198 5.076743 6.142040 15 H 3.395116 4.286128 5.409860 6.249546 7.182809 16 H 2.146332 2.462495 4.664321 5.842305 6.523509 17 H 4.479631 4.878273 2.250290 1.097806 1.761616 18 B 3.637133 3.807154 1.556042 2.326726 2.808389 19 H 4.024081 4.430096 2.388566 3.004161 3.696330 20 H 4.552066 4.489956 2.387985 2.890414 2.941468 11 12 13 14 15 11 H 0.000000 12 H 2.723462 0.000000 13 H 2.695354 3.785646 0.000000 14 H 4.657906 5.507106 2.453903 0.000000 15 H 5.843226 5.842172 4.282303 2.480926 0.000000 16 H 5.631543 4.634692 4.942088 4.285601 2.482360 17 H 1.753210 3.052552 2.678295 5.101252 6.637437 18 B 3.262587 2.218364 3.183506 5.289088 6.269283 19 H 3.786345 3.257185 2.823530 4.823919 6.076057 20 H 3.954144 2.630668 4.322832 6.481003 7.394998 16 17 18 19 20 16 H 0.000000 17 H 6.538506 0.000000 18 B 5.688989 2.340098 0.000000 19 H 5.909394 2.661361 1.191894 0.000000 20 H 6.596649 2.887351 1.192874 2.059156 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6181452 1.0939175 0.9731309 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4160995851 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 1.99D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000064 -0.000048 -0.000016 Rot= 1.000000 -0.000041 0.000012 0.000008 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400328360 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16245136D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.21D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.49D-04 4.18D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.14D-06 1.28D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.64D-09 6.63D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.28D-12 2.12D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.83D-15 7.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 340 with 63 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 0.000144973 -0.000048191 -0.000019114 2 6 0.000093828 -0.000041468 -0.000021268 3 6 0.000065432 0.000053392 0.000024168 4 6 0.000086436 0.000122051 0.000070074 5 6 0.000145578 0.000105965 0.000072357 6 6 0.000173648 0.000035175 0.000024500 7 1 0.000017706 0.000001564 0.000001989 8 6 0.000264328 -0.000017379 0.000168558 9 6 -0.000372174 -0.000647080 0.000145204 10 1 0.000191347 0.000245584 0.000083986 11 1 -0.000074917 -0.000223773 -0.000387437 12 1 0.000019976 -0.000008804 0.000013422 13 1 0.000004909 0.000011192 0.000008910 14 1 0.000002080 0.000004257 0.000002042 15 1 0.000006425 -0.000009000 -0.000004672 16 1 0.000014123 -0.000009346 -0.000004508 17 1 -0.000288790 -0.000221620 0.000300547 18 5 -0.000378940 0.000503248 -0.000369956 19 1 -0.000071604 0.000092811 -0.000066930 20 1 -0.000044365 0.000051421 -0.000041872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647080 RMS 0.000178364 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000076( 1) 3 C 2 -0.000411( 2) 1 -0.001942( 20) 4 C 3 -0.000376( 3) 2 -0.002438( 21) 1 -0.003813( 38) 0 5 C 4 0.000181( 4) 3 -0.001551( 22) 2 -0.002038( 39) 0 6 C 1 0.000080( 5) 2 -0.000467( 23) 3 -0.002287( 40) 0 7 H 6 -0.000002( 6) 1 0.000036( 24) 2 0.000003( 41) 0 8 C 5 -0.000549( 7) 6 -0.000291( 25) 1 0.000109( 42) 0 9 C 8 -0.000106( 8) 5 -0.001464( 26) 6 0.002142( 43) 0 10 H 9 -0.000019( 9) 8 0.000259( 27) 5 0.000523( 44) 0 11 H 9 -0.000298( 10) 8 0.000105( 28) 5 0.000595( 45) 0 12 H 8 -0.000016( 11) 5 0.000037( 29) 6 -0.000016( 46) 0 13 H 4 0.000009( 12) 5 0.000010( 30) 6 0.000019( 47) 0 14 H 3 0.000002( 13) 4 -0.000004( 31) 5 0.000008( 48) 0 15 H 2 -0.000008( 14) 1 -0.000002( 32) 6 0.000016( 49) 0 16 H 1 -0.000010( 15) 2 0.000023( 33) 3 -0.000016( 50) 0 17 H 9 -0.000283( 16) 2 -0.000838( 34) 3 0.000838( 51) 0 18 B 8 0.000062( 17) 2 -0.000835( 35) 3 -0.002723( 52) 0 19 H 18 0.000032( 18) 1 -0.000051( 36) 2 -0.000183( 53) 0 20 H 18 0.000045( 19) 19 -0.000110( 37) 1 -0.000083( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003812812 RMS 0.001001977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt158 Step number 1 out of a maximum of 20 Point Number: 158 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 6.18510 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306983 -0.111138 -0.266599 2 6 0 -2.319954 -0.111441 1.123489 3 6 0 -1.113067 -0.065755 1.814875 4 6 0 0.091922 -0.016474 1.123092 5 6 0 0.122121 -0.016877 -0.275101 6 6 0 -1.098166 -0.067236 -0.954651 7 1 0 -1.101224 -0.073753 -2.039755 8 6 0 1.415291 0.059473 -1.053207 9 6 0 2.546780 -0.899158 -0.522870 10 1 0 3.175161 -1.239825 -1.344710 11 1 0 2.096698 -1.764385 -0.033208 12 1 0 1.217902 -0.219083 -2.090021 13 1 0 1.019834 0.028225 1.682282 14 1 0 -1.109148 -0.066232 2.898867 15 1 0 -3.258757 -0.148702 1.662995 16 1 0 -3.238652 -0.149634 -0.819281 17 1 0 3.205051 -0.429408 0.219315 18 5 0 2.240697 1.373263 -0.933187 19 1 0 2.182352 2.028549 0.060710 20 1 0 3.030428 1.661765 -1.779401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390149 0.000000 3 C 2.400006 1.391645 0.000000 4 C 2.773977 2.413745 1.390321 0.000000 5 C 2.430946 2.815799 2.428184 1.398520 0.000000 6 C 1.391611 2.411096 2.769566 2.394974 1.397649 7 H 2.144605 3.390107 3.854656 3.380899 2.147978 8 C 3.808304 4.326577 3.825464 2.548205 1.511148 9 C 4.923989 5.197701 4.422001 3.084582 2.592062 10 H 5.700013 6.128747 5.454385 4.134367 3.458427 11 H 4.709575 4.855613 4.074720 2.900232 2.647877 12 H 3.970054 4.780654 4.550290 3.410715 2.129685 13 H 3.858144 3.389091 2.139084 1.084302 2.153897 14 H 3.384819 2.149433 1.083999 2.144393 3.404781 15 H 2.151888 1.083424 2.152657 3.396473 3.899222 16 H 1.083950 2.149377 3.385842 3.857885 3.407133 17 H 5.542555 5.607522 4.617813 3.267858 3.149458 18 B 4.830028 5.218601 4.568408 3.282817 2.618001 19 H 4.983927 5.097040 4.280537 3.111378 2.922515 20 H 5.824063 6.340158 5.750800 4.458225 3.679539 6 7 8 9 10 6 C 0.000000 7 H 1.085127 0.000000 8 C 2.518578 2.706266 0.000000 9 C 3.763530 4.036109 1.574959 0.000000 10 H 4.448418 4.486678 2.206873 1.089191 0.000000 11 H 3.733165 4.136565 2.197991 1.091311 1.777156 12 H 2.583852 2.324219 1.091577 2.164344 2.329864 13 H 3.383556 4.285189 2.764102 2.838009 3.926330 14 H 3.853534 4.938634 4.691213 5.076205 6.143335 15 H 3.395124 4.286131 5.409974 6.248636 7.185550 16 H 2.146345 2.462501 4.664509 5.841308 6.526989 17 H 4.475157 4.875848 2.249790 1.097644 1.761773 18 B 3.636413 3.806150 1.556195 2.329366 2.805496 19 H 4.023068 4.428713 2.388819 3.007464 3.693663 20 H 4.551367 4.488915 2.388172 2.893288 2.937538 11 12 13 14 15 11 H 0.000000 12 H 2.718588 0.000000 13 H 2.704809 3.785586 0.000000 14 H 4.664572 5.507044 2.453888 0.000000 15 H 5.845377 5.842137 4.282291 2.480927 0.000000 16 H 5.629502 4.634704 4.942081 4.285600 2.482358 17 H 1.753390 3.053855 2.669245 5.091581 6.629013 18 B 3.267343 2.218094 3.184385 5.289446 6.269013 19 H 3.795063 3.256941 2.825286 4.824647 6.075641 20 H 3.957214 2.630461 4.323677 6.481377 7.394709 16 17 18 19 20 16 H 0.000000 17 H 6.532860 0.000000 18 B 5.688186 2.346884 0.000000 19 H 5.908144 2.666950 1.191904 0.000000 20 H 6.595784 2.897994 1.192890 2.059070 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6160361 1.0940355 0.9733895 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4107701444 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.00D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000064 -0.000047 -0.000017 Rot= 1.000000 -0.000041 0.000012 0.000008 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400360558 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16249640D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.22D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.49D-04 4.17D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.14D-06 1.28D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.63D-09 6.58D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.25D-12 2.11D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.77D-15 7.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 340 with 63 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 0.000148141 -0.000046107 -0.000020677 2 6 0.000093937 -0.000039852 -0.000022931 3 6 0.000064133 0.000053258 0.000024974 4 6 0.000086517 0.000120755 0.000073492 5 6 0.000149038 0.000103867 0.000075854 6 6 0.000178396 0.000035254 0.000025535 7 1 0.000018291 0.000001612 0.000002076 8 6 0.000269649 -0.000018920 0.000173645 9 6 -0.000376722 -0.000655192 0.000145028 10 1 0.000192854 0.000247761 0.000088456 11 1 -0.000072855 -0.000223544 -0.000393007 12 1 0.000020321 -0.000008558 0.000013725 13 1 0.000004765 0.000011123 0.000009423 14 1 0.000001790 0.000004256 0.000002110 15 1 0.000006334 -0.000008744 -0.000004980 16 1 0.000014486 -0.000008995 -0.000004814 17 1 -0.000293329 -0.000226252 0.000300821 18 5 -0.000386718 0.000511140 -0.000376912 19 1 -0.000071190 0.000093212 -0.000067356 20 1 -0.000047838 0.000053926 -0.000044461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655192 RMS 0.000180847 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000086( 1) 3 C 2 -0.000420( 2) 1 -0.001993( 20) 4 C 3 -0.000373( 3) 2 -0.002472( 21) 1 -0.003873( 38) 0 5 C 4 0.000196( 4) 3 -0.001558( 22) 2 -0.002066( 39) 0 6 C 1 0.000074( 5) 2 -0.000493( 23) 3 -0.002309( 40) 0 7 H 6 -0.000002( 6) 1 0.000037( 24) 2 0.000003( 41) 0 8 C 5 -0.000554( 7) 6 -0.000322( 25) 1 0.000108( 42) 0 9 C 8 -0.000107( 8) 5 -0.001474( 26) 6 0.002164( 43) 0 10 H 9 -0.000022( 9) 8 0.000267( 27) 5 0.000527( 44) 0 11 H 9 -0.000303( 10) 8 0.000111( 28) 5 0.000597( 45) 0 12 H 8 -0.000016( 11) 5 0.000037( 29) 6 -0.000016( 46) 0 13 H 4 0.000009( 12) 5 0.000011( 30) 6 0.000019( 47) 0 14 H 3 0.000002( 13) 4 -0.000004( 31) 5 0.000008( 48) 0 15 H 2 -0.000008( 14) 1 -0.000002( 32) 6 0.000015( 49) 0 16 H 1 -0.000010( 15) 2 0.000023( 33) 3 -0.000016( 50) 0 17 H 9 -0.000289( 16) 2 -0.000843( 34) 3 0.000841( 51) 0 18 B 8 0.000060( 17) 2 -0.000848( 35) 3 -0.002779( 52) 0 19 H 18 0.000031( 18) 1 -0.000047( 36) 2 -0.000179( 53) 0 20 H 18 0.000047( 19) 19 -0.000116( 37) 1 -0.000090( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003872946 RMS 0.001016803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt159 Step number 1 out of a maximum of 20 Point Number: 159 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 6.22425 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306672 -0.111232 -0.266644 2 6 0 -2.319759 -0.111522 1.123439 3 6 0 -1.112936 -0.065645 1.814928 4 6 0 0.092102 -0.016224 1.123248 5 6 0 0.122434 -0.016663 -0.274940 6 6 0 -1.097790 -0.067163 -0.954597 7 1 0 -1.100765 -0.073712 -2.039702 8 6 0 1.415857 0.059433 -1.052843 9 6 0 2.545968 -0.900491 -0.522593 10 1 0 3.180248 -1.233834 -1.342970 11 1 0 2.094552 -1.770506 -0.042647 12 1 0 1.218405 -0.219294 -2.089677 13 1 0 1.019954 0.028499 1.682521 14 1 0 -1.109107 -0.066126 2.898920 15 1 0 -3.258602 -0.148915 1.662869 16 1 0 -3.238290 -0.149852 -0.819404 17 1 0 3.198130 -0.434729 0.227221 18 5 0 2.239811 1.374429 -0.934049 19 1 0 2.180603 2.030863 0.059051 20 1 0 3.029210 1.663126 -1.780529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390145 0.000000 3 C 2.400005 1.391647 0.000000 4 C 2.773976 2.413743 1.390316 0.000000 5 C 2.430960 2.815807 2.428186 1.398517 0.000000 6 C 1.391623 2.411101 2.769566 2.394969 1.397652 7 H 2.144611 3.390109 3.854657 3.380901 2.147989 8 C 3.808471 4.326691 3.825512 2.548220 1.511246 9 C 4.923063 5.196844 4.421374 3.084182 2.591525 10 H 5.703069 6.131299 5.456043 4.135390 3.460118 11 H 4.708942 4.857790 4.079842 2.906307 2.649372 12 H 3.970049 4.780620 4.550241 3.410672 2.129667 13 H 3.858135 3.389079 2.139068 1.084295 2.153889 14 H 3.384818 2.149435 1.083999 2.144389 3.404780 15 H 2.151885 1.083424 2.152658 3.396470 3.899230 16 H 1.083950 2.149374 3.385842 3.857884 3.407146 17 H 5.536370 5.599533 4.608939 3.259666 3.144336 18 B 4.829402 5.218332 4.568544 3.283145 2.617795 19 H 4.982999 5.096664 4.280869 3.112060 2.922323 20 H 5.823386 6.339864 5.750941 4.458558 3.679380 6 7 8 9 10 6 C 0.000000 7 H 1.085129 0.000000 8 C 2.518750 2.706474 0.000000 9 C 3.762717 4.035325 1.574728 0.000000 10 H 4.451243 4.489810 2.206760 1.089241 0.000000 11 H 3.731498 4.132479 2.197680 1.091353 1.776961 12 H 2.583856 2.324272 1.091650 2.163840 2.331457 13 H 3.383546 4.285189 2.764039 2.838004 3.926060 14 H 3.853534 4.938635 4.691230 5.075676 6.144570 15 H 3.395131 4.286134 5.410088 6.247731 7.188247 16 H 2.146358 2.462507 4.664695 5.840308 6.530449 17 H 4.470652 4.873374 2.249279 1.097483 1.761927 18 B 3.635683 3.805132 1.556351 2.332013 2.802619 19 H 4.022071 4.427344 2.389075 3.010753 3.690961 20 H 4.550626 4.487814 2.388361 2.896214 2.933709 11 12 13 14 15 11 H 0.000000 12 H 2.713710 0.000000 13 H 2.714293 3.785533 0.000000 14 H 4.671312 5.506984 2.453871 0.000000 15 H 5.847614 5.842100 4.282277 2.480928 0.000000 16 H 5.627528 4.634711 4.942072 4.285600 2.482356 17 H 1.753572 3.055117 2.660250 5.081942 6.620586 18 B 3.272050 2.217814 3.185281 5.289811 6.268740 19 H 3.803702 3.256694 2.827052 4.825392 6.075245 20 H 3.960258 2.630226 4.324561 6.481761 7.394393 16 17 18 19 20 16 H 0.000000 17 H 6.527180 0.000000 18 B 5.687369 2.353715 0.000000 19 H 5.906911 2.672599 1.191914 0.000000 20 H 6.594862 2.908709 1.192906 2.058985 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6139203 1.0941534 0.9736483 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4054501382 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.00D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000064 -0.000046 -0.000018 Rot= 1.000000 -0.000041 0.000012 0.000007 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400393115 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16233055D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.23D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.49D-04 4.17D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.29D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.62D-09 6.53D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.22D-12 2.09D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.72D-15 7.13D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 340 with 63 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 0.000151217 -0.000044127 -0.000022255 2 6 0.000093967 -0.000038297 -0.000024609 3 6 0.000062751 0.000053213 0.000025772 4 6 0.000086510 0.000119624 0.000076888 5 6 0.000152374 0.000101730 0.000079329 6 6 0.000183038 0.000035221 0.000026555 7 1 0.000018869 0.000001645 0.000002162 8 6 0.000274701 -0.000020370 0.000178606 9 6 -0.000381015 -0.000662883 0.000144505 10 1 0.000194145 0.000249688 0.000092927 11 1 -0.000070670 -0.000223038 -0.000398273 12 1 0.000020637 -0.000008265 0.000014012 13 1 0.000004619 0.000011105 0.000009923 14 1 0.000001491 0.000004275 0.000002177 15 1 0.000006236 -0.000008496 -0.000005289 16 1 0.000014842 -0.000008658 -0.000005119 17 1 -0.000297651 -0.000230765 0.000300746 18 5 -0.000394080 0.000518495 -0.000383335 19 1 -0.000070651 0.000093505 -0.000067683 20 1 -0.000051331 0.000056397 -0.000047039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662883 RMS 0.000183187 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000096( 1) 3 C 2 -0.000428( 2) 1 -0.002043( 20) 4 C 3 -0.000370( 3) 2 -0.002504( 21) 1 -0.003930( 38) 0 5 C 4 0.000210( 4) 3 -0.001563( 22) 2 -0.002093( 39) 0 6 C 1 0.000068( 5) 2 -0.000519( 23) 3 -0.002329( 40) 0 7 H 6 -0.000002( 6) 1 0.000039( 24) 2 0.000003( 41) 0 8 C 5 -0.000559( 7) 6 -0.000353( 25) 1 0.000107( 42) 0 9 C 8 -0.000108( 8) 5 -0.001482( 26) 6 0.002185( 43) 0 10 H 9 -0.000025( 9) 8 0.000274( 27) 5 0.000530( 44) 0 11 H 9 -0.000308( 10) 8 0.000117( 28) 5 0.000598( 45) 0 12 H 8 -0.000017( 11) 5 0.000038( 29) 6 -0.000015( 46) 0 13 H 4 0.000009( 12) 5 0.000012( 30) 6 0.000019( 47) 0 14 H 3 0.000002( 13) 4 -0.000003( 31) 5 0.000008( 48) 0 15 H 2 -0.000008( 14) 1 -0.000003( 32) 6 0.000015( 49) 0 16 H 1 -0.000010( 15) 2 0.000024( 33) 3 -0.000015( 50) 0 17 H 9 -0.000295( 16) 2 -0.000847( 34) 3 0.000844( 51) 0 18 B 8 0.000059( 17) 2 -0.000861( 35) 3 -0.002831( 52) 0 19 H 18 0.000031( 18) 1 -0.000044( 36) 2 -0.000175( 53) 0 20 H 18 0.000049( 19) 19 -0.000122( 37) 1 -0.000096( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003930409 RMS 0.001030868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt160 Step number 1 out of a maximum of 20 Point Number: 160 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 6.26340 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306358 -0.111320 -0.266691 2 6 0 -2.319566 -0.111599 1.123387 3 6 0 -1.112808 -0.065535 1.814981 4 6 0 0.092280 -0.015980 1.123409 5 6 0 0.122751 -0.016457 -0.274774 6 6 0 -1.097410 -0.067091 -0.954541 7 1 0 -1.100296 -0.073672 -2.039648 8 6 0 1.416426 0.059390 -1.052473 9 6 0 2.545156 -0.901825 -0.522320 10 1 0 3.185315 -1.227855 -1.341136 11 1 0 2.092483 -1.776550 -0.052124 12 1 0 1.218911 -0.219495 -2.089329 13 1 0 1.020068 0.028770 1.682770 14 1 0 -1.109075 -0.066021 2.898974 15 1 0 -3.258450 -0.149119 1.662736 16 1 0 -3.237923 -0.150060 -0.819533 17 1 0 3.191172 -0.440108 0.235043 18 5 0 2.238919 1.375598 -0.934916 19 1 0 2.178885 2.033158 0.057402 20 1 0 3.027919 1.664533 -1.781709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390141 0.000000 3 C 2.400004 1.391649 0.000000 4 C 2.773974 2.413740 1.390311 0.000000 5 C 2.430974 2.815815 2.428187 1.398515 0.000000 6 C 1.391636 2.411106 2.769566 2.394964 1.397655 7 H 2.144616 3.390110 3.854659 3.380902 2.147999 8 C 3.808637 4.326805 3.825562 2.548236 1.511345 9 C 4.922137 5.195991 4.420753 3.083788 2.590985 10 H 5.706098 6.133809 5.457649 4.136362 3.461779 11 H 4.708379 4.860048 4.085039 2.912439 2.650914 12 H 3.970041 4.780586 4.550193 3.410631 2.129648 13 H 3.858126 3.389066 2.139050 1.084287 2.153881 14 H 3.384816 2.149436 1.083999 2.144385 3.404780 15 H 2.151882 1.083425 2.152660 3.396467 3.899239 16 H 1.083950 2.149372 3.385842 3.857882 3.407160 17 H 5.530160 5.591538 4.600082 3.251494 3.139204 18 B 4.828767 5.218060 4.568684 3.283482 2.617589 19 H 4.982091 5.096309 4.281220 3.112758 2.922148 20 H 5.822666 6.339544 5.751081 4.458902 3.679209 6 7 8 9 10 6 C 0.000000 7 H 1.085131 0.000000 8 C 2.518920 2.706679 0.000000 9 C 3.761898 4.034531 1.574493 0.000000 10 H 4.454050 4.492942 2.206648 1.089293 0.000000 11 H 3.729882 4.128424 2.197368 1.091394 1.776767 12 H 2.583856 2.324318 1.091723 2.163335 2.333095 13 H 3.383536 4.285188 2.763981 2.838014 3.925736 14 H 3.853533 4.938636 4.691249 5.075157 6.145744 15 H 3.395138 4.286137 5.410204 6.246829 7.190899 16 H 2.146371 2.462512 4.664879 5.839305 6.533889 17 H 4.466115 4.870851 2.248759 1.097324 1.762078 18 B 3.634945 3.804100 1.556508 2.334668 2.799758 19 H 4.021092 4.425989 2.389336 3.014027 3.688226 20 H 4.549842 4.486652 2.388551 2.899192 2.929980 11 12 13 14 15 11 H 0.000000 12 H 2.708829 0.000000 13 H 2.723804 3.785486 0.000000 14 H 4.678126 5.506926 2.453851 0.000000 15 H 5.849937 5.842063 4.282262 2.480929 0.000000 16 H 5.625621 4.634714 4.942063 4.285599 2.482354 17 H 1.753756 3.056336 2.651311 5.072335 6.612156 18 B 3.276706 2.217523 3.186192 5.290183 6.268463 19 H 3.812261 3.256447 2.828825 4.826154 6.074870 20 H 3.963276 2.629962 4.325482 6.482154 7.394049 16 17 18 19 20 16 H 0.000000 17 H 6.521466 0.000000 18 B 5.686541 2.360588 0.000000 19 H 5.905698 2.678306 1.191924 0.000000 20 H 6.593884 2.919495 1.192922 2.058900 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6117982 1.0942711 0.9739073 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4001436360 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.01D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000065 -0.000046 -0.000019 Rot= 1.000000 -0.000041 0.000012 0.000007 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400426008 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16324531D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.28D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.24D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.49D-04 4.16D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.30D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.61D-09 6.48D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.19D-12 2.08D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.67D-15 7.10D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 340 with 63 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 0.000154193 -0.000042252 -0.000023841 2 6 0.000093921 -0.000036802 -0.000026294 3 6 0.000061298 0.000053266 0.000026559 4 6 0.000086420 0.000118671 0.000080247 5 6 0.000155577 0.000099559 0.000082768 6 6 0.000187558 0.000035070 0.000027556 7 1 0.000019437 0.000001663 0.000002247 8 6 0.000279470 -0.000021727 0.000183422 9 6 -0.000385050 -0.000670147 0.000143649 10 1 0.000195225 0.000251369 0.000097391 11 1 -0.000068372 -0.000222259 -0.000403228 12 1 0.000020922 -0.000007927 0.000014282 13 1 0.000004469 0.000011139 0.000010410 14 1 0.000001187 0.000004314 0.000002242 15 1 0.000006132 -0.000008256 -0.000005598 16 1 0.000015188 -0.000008334 -0.000005425 17 1 -0.000301752 -0.000235151 0.000300331 18 5 -0.000401004 0.000525288 -0.000389208 19 1 -0.000069991 0.000093693 -0.000067913 20 1 -0.000054829 0.000058821 -0.000049597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670147 RMS 0.000185378 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000106( 1) 3 C 2 -0.000436( 2) 1 -0.002092( 20) 4 C 3 -0.000366( 3) 2 -0.002534( 21) 1 -0.003985( 38) 0 5 C 4 0.000225( 4) 3 -0.001567( 22) 2 -0.002119( 39) 0 6 C 1 0.000062( 5) 2 -0.000546( 23) 3 -0.002347( 40) 0 7 H 6 -0.000002( 6) 1 0.000040( 24) 2 0.000003( 41) 0 8 C 5 -0.000564( 7) 6 -0.000385( 25) 1 0.000106( 42) 0 9 C 8 -0.000109( 8) 5 -0.001489( 26) 6 0.002204( 43) 0 10 H 9 -0.000028( 9) 8 0.000282( 27) 5 0.000533( 44) 0 11 H 9 -0.000313( 10) 8 0.000123( 28) 5 0.000598( 45) 0 12 H 8 -0.000017( 11) 5 0.000039( 29) 6 -0.000014( 46) 0 13 H 4 0.000009( 12) 5 0.000014( 30) 6 0.000019( 47) 0 14 H 3 0.000002( 13) 4 -0.000002( 31) 5 0.000008( 48) 0 15 H 2 -0.000008( 14) 1 -0.000003( 32) 6 0.000015( 49) 0 16 H 1 -0.000010( 15) 2 0.000025( 33) 3 -0.000015( 50) 0 17 H 9 -0.000301( 16) 2 -0.000850( 34) 3 0.000845( 51) 0 18 B 8 0.000058( 17) 2 -0.000873( 35) 3 -0.002880( 52) 0 19 H 18 0.000031( 18) 1 -0.000040( 36) 2 -0.000171( 53) 0 20 H 18 0.000051( 19) 19 -0.000128( 37) 1 -0.000103( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003985109 RMS 0.001044140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt161 Step number 1 out of a maximum of 20 Point Number: 161 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 6.30254 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306041 -0.111405 -0.266742 2 6 0 -2.319375 -0.111672 1.123332 3 6 0 -1.112685 -0.065427 1.815036 4 6 0 0.092455 -0.015739 1.123576 5 6 0 0.123071 -0.016257 -0.274602 6 6 0 -1.097024 -0.067020 -0.954484 7 1 0 -1.099818 -0.073632 -2.039593 8 6 0 1.417000 0.059345 -1.052097 9 6 0 2.544343 -0.903162 -0.522052 10 1 0 3.190362 -1.221889 -1.339208 11 1 0 2.090491 -1.782517 -0.061637 12 1 0 1.219418 -0.219685 -2.088978 13 1 0 1.020178 0.029039 1.683028 14 1 0 -1.109050 -0.065916 2.899029 15 1 0 -3.258303 -0.149317 1.662596 16 1 0 -3.237551 -0.150258 -0.819668 17 1 0 3.184177 -0.445544 0.242781 18 5 0 2.238020 1.376771 -0.935786 19 1 0 2.177201 2.035434 0.055763 20 1 0 3.026555 1.665985 -1.782939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390137 0.000000 3 C 2.400002 1.391651 0.000000 4 C 2.773972 2.413737 1.390306 0.000000 5 C 2.430988 2.815823 2.428188 1.398513 0.000000 6 C 1.391648 2.411111 2.769565 2.394958 1.397658 7 H 2.144622 3.390112 3.854659 3.380903 2.148009 8 C 3.808802 4.326919 3.825614 2.548256 1.511445 9 C 4.921208 5.195141 4.420140 3.083401 2.590442 10 H 5.709099 6.136276 5.459201 4.137285 3.463410 11 H 4.707885 4.862385 4.090311 2.918627 2.652503 12 H 3.970030 4.780550 4.550146 3.410593 2.129630 13 H 3.858116 3.389052 2.139031 1.084279 2.153873 14 H 3.384814 2.149438 1.083999 2.144380 3.404779 15 H 2.151879 1.083425 2.152662 3.396464 3.899247 16 H 1.083950 2.149369 3.385841 3.857880 3.407174 17 H 5.523926 5.583540 4.591241 3.243343 3.134061 18 B 4.828124 5.217785 4.568828 3.283825 2.617385 19 H 4.981204 5.095975 4.281590 3.113471 2.921990 20 H 5.821903 6.339199 5.751220 4.459256 3.679027 6 7 8 9 10 6 C 0.000000 7 H 1.085132 0.000000 8 C 2.519089 2.706881 0.000000 9 C 3.761074 4.033728 1.574252 0.000000 10 H 4.456838 4.496074 2.206537 1.089345 0.000000 11 H 3.728318 4.124399 2.197056 1.091434 1.776572 12 H 2.583851 2.324356 1.091796 2.162828 2.334778 13 H 3.383525 4.285188 2.763928 2.838037 3.925358 14 H 3.853533 4.938637 4.691270 5.074648 6.146859 15 H 3.395146 4.286139 5.410319 6.245932 7.193506 16 H 2.146384 2.462517 4.665062 5.838299 6.537307 17 H 4.461547 4.868281 2.248230 1.097165 1.762226 18 B 3.634198 3.803055 1.556667 2.337328 2.796915 19 H 4.020132 4.424650 2.389600 3.017285 3.685457 20 H 4.549016 4.485432 2.388742 2.902220 2.926353 11 12 13 14 15 11 H 0.000000 12 H 2.703946 0.000000 13 H 2.733343 3.785445 0.000000 14 H 4.685011 5.506871 2.453831 0.000000 15 H 5.852343 5.842025 4.282246 2.480930 0.000000 16 H 5.623781 4.634711 4.942054 4.285597 2.482351 17 H 1.753943 3.057514 2.642429 5.062762 6.603724 18 B 3.281311 2.217222 3.187116 5.290561 6.268182 19 H 3.820740 3.256198 2.830604 4.826933 6.074517 20 H 3.966266 2.629668 4.326439 6.482556 7.393678 16 17 18 19 20 16 H 0.000000 17 H 6.515718 0.000000 18 B 5.685700 2.367502 0.000000 19 H 5.904504 2.684069 1.191934 0.000000 20 H 6.592849 2.930348 1.192938 2.058815 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6096700 1.0943887 0.9741666 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3948550157 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.02D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000065 -0.000045 -0.000020 Rot= 1.000000 -0.000041 0.000012 0.000007 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400459209 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16461066D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.27D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.25D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.50D-04 4.16D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.30D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.59D-09 6.43D-06. 42 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.16D-12 2.07D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.65D-15 7.16D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 339 with 63 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 0.000157060 -0.000040487 -0.000025430 2 6 0.000093805 -0.000035364 -0.000027981 3 6 0.000059782 0.000053424 0.000027331 4 6 0.000086248 0.000117905 0.000083553 5 6 0.000158637 0.000097360 0.000086155 6 6 0.000191941 0.000034795 0.000028533 7 1 0.000019993 0.000001664 0.000002331 8 6 0.000283941 -0.000022987 0.000188073 9 6 -0.000388825 -0.000676971 0.000142475 10 1 0.000196098 0.000252807 0.000101843 11 1 -0.000065970 -0.000221210 -0.000407865 12 1 0.000021178 -0.000007545 0.000014534 13 1 0.000004316 0.000011221 0.000010882 14 1 0.000000878 0.000004375 0.000002307 15 1 0.000006024 -0.000008024 -0.000005906 16 1 0.000015525 -0.000008026 -0.000005728 17 1 -0.000305627 -0.000239399 0.000299583 18 5 -0.000407469 0.000531496 -0.000394516 19 1 -0.000069214 0.000093777 -0.000068049 20 1 -0.000058321 0.000061187 -0.000052124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676971 RMS 0.000187416 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000117( 1) 3 C 2 -0.000444( 2) 1 -0.002138( 20) 4 C 3 -0.000362( 3) 2 -0.002562( 21) 1 -0.004037( 38) 0 5 C 4 0.000239( 4) 3 -0.001570( 22) 2 -0.002144( 39) 0 6 C 1 0.000055( 5) 2 -0.000572( 23) 3 -0.002362( 40) 0 7 H 6 -0.000003( 6) 1 0.000041( 24) 2 0.000003( 41) 0 8 C 5 -0.000568( 7) 6 -0.000417( 25) 1 0.000103( 42) 0 9 C 8 -0.000111( 8) 5 -0.001495( 26) 6 0.002222( 43) 0 10 H 9 -0.000030( 9) 8 0.000289( 27) 5 0.000535( 44) 0 11 H 9 -0.000317( 10) 8 0.000128( 28) 5 0.000597( 45) 0 12 H 8 -0.000017( 11) 5 0.000039( 29) 6 -0.000014( 46) 0 13 H 4 0.000010( 12) 5 0.000014( 30) 6 0.000020( 47) 0 14 H 3 0.000002( 13) 4 -0.000002( 31) 5 0.000008( 48) 0 15 H 2 -0.000008( 14) 1 -0.000004( 32) 6 0.000014( 49) 0 16 H 1 -0.000011( 15) 2 0.000026( 33) 3 -0.000014( 50) 0 17 H 9 -0.000307( 16) 2 -0.000852( 34) 3 0.000845( 51) 0 18 B 8 0.000057( 17) 2 -0.000884( 35) 3 -0.002925( 52) 0 19 H 18 0.000030( 18) 1 -0.000036( 36) 2 -0.000167( 53) 0 20 H 18 0.000054( 19) 19 -0.000134( 37) 1 -0.000110( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004036922 RMS 0.001056581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt162 Step number 1 out of a maximum of 20 Point Number: 162 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 6.34169 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305722 -0.111485 -0.266794 2 6 0 -2.319186 -0.111742 1.123274 3 6 0 -1.112566 -0.065319 1.815092 4 6 0 0.092629 -0.015502 1.123748 5 6 0 0.123394 -0.016062 -0.274424 6 6 0 -1.096632 -0.066950 -0.954426 7 1 0 -1.099331 -0.073592 -2.039536 8 6 0 1.417577 0.059298 -1.051714 9 6 0 2.543529 -0.904501 -0.521788 10 1 0 3.195387 -1.215937 -1.337189 11 1 0 2.088575 -1.788407 -0.071187 12 1 0 1.219927 -0.219864 -2.088625 13 1 0 1.020283 0.029309 1.683296 14 1 0 -1.109032 -0.065810 2.899086 15 1 0 -3.258160 -0.149507 1.662451 16 1 0 -3.237175 -0.150447 -0.819810 17 1 0 3.177145 -0.451038 0.250435 18 5 0 2.237115 1.377947 -0.936661 19 1 0 2.175551 2.037692 0.054135 20 1 0 3.025120 1.667481 -1.784220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390133 0.000000 3 C 2.400001 1.391653 0.000000 4 C 2.773970 2.413734 1.390300 0.000000 5 C 2.431001 2.815832 2.428189 1.398511 0.000000 6 C 1.391660 2.411116 2.769564 2.394952 1.397661 7 H 2.144627 3.390113 3.854660 3.380904 2.148019 8 C 3.808966 4.327034 3.825668 2.548278 1.511545 9 C 4.920278 5.194294 4.419533 3.083021 2.589897 10 H 5.712071 6.138700 5.460702 4.138159 3.465012 11 H 4.707459 4.864801 4.095654 2.924869 2.654137 12 H 3.970014 4.780513 4.550101 3.410558 2.129611 13 H 3.858106 3.389036 2.139011 1.084271 2.153865 14 H 3.384811 2.149439 1.083999 2.144375 3.404778 15 H 2.151876 1.083426 2.152663 3.396461 3.899257 16 H 1.083950 2.149366 3.385840 3.857878 3.407188 17 H 5.517667 5.575538 4.582418 3.235213 3.128910 18 B 4.827473 5.217507 4.568975 3.284175 2.617181 19 H 4.980337 5.095663 4.281979 3.114200 2.921850 20 H 5.821097 6.338829 5.751355 4.459620 3.678833 6 7 8 9 10 6 C 0.000000 7 H 1.085134 0.000000 8 C 2.519256 2.707080 0.000000 9 C 3.760245 4.032915 1.574007 0.000000 10 H 4.459608 4.499206 2.206429 1.089398 0.000000 11 H 3.726804 4.120405 2.196744 1.091474 1.776377 12 H 2.583841 2.324385 1.091870 2.162320 2.336506 13 H 3.383514 4.285187 2.763878 2.838076 3.924926 14 H 3.853531 4.938637 4.691293 5.074149 6.147913 15 H 3.395153 4.286142 5.410435 6.245039 7.196067 16 H 2.146396 2.462522 4.665242 5.837290 6.540703 17 H 4.456948 4.865664 2.247691 1.097008 1.762371 18 B 3.633444 3.801996 1.556828 2.339995 2.794090 19 H 4.019191 4.423328 2.389868 3.020529 3.682655 20 H 4.548148 4.484152 2.388935 2.905297 2.922828 11 12 13 14 15 11 H 0.000000 12 H 2.699061 0.000000 13 H 2.742908 3.785410 0.000000 14 H 4.691966 5.506818 2.453808 0.000000 15 H 5.854833 5.841984 4.282229 2.480932 0.000000 16 H 5.622006 4.634702 4.942043 4.285596 2.482349 17 H 1.754132 3.058651 2.633606 5.053223 6.595291 18 B 3.285864 2.216910 3.188053 5.290944 6.267898 19 H 3.829138 3.255948 2.832386 4.827728 6.074186 20 H 3.969226 2.629344 4.327429 6.482967 7.393280 16 17 18 19 20 16 H 0.000000 17 H 6.509937 0.000000 18 B 5.684848 2.374456 0.000000 19 H 5.903332 2.689889 1.191944 0.000000 20 H 6.591758 2.941268 1.192953 2.058731 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6075362 1.0945061 0.9744262 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3895889825 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.03D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000065 -0.000044 -0.000021 Rot= 1.000000 -0.000041 0.000012 0.000007 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400492693 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16590086D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.27D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.26D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.50D-04 4.15D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.13D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.58D-09 6.38D-06. 42 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.13D-12 2.05D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.61D-15 7.14D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 339 with 63 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 0.000159809 -0.000038837 -0.000027016 2 6 0.000093620 -0.000033980 -0.000029664 3 6 0.000058210 0.000053695 0.000028082 4 6 0.000085996 0.000117327 0.000086794 5 6 0.000161545 0.000095140 0.000089474 6 6 0.000196172 0.000034393 0.000029481 7 1 0.000020536 0.000001647 0.000002412 8 6 0.000288098 -0.000024153 0.000192537 9 6 -0.000392327 -0.000683332 0.000140997 10 1 0.000196762 0.000254003 0.000106273 11 1 -0.000063469 -0.000219893 -0.000412168 12 1 0.000021403 -0.000007122 0.000014767 13 1 0.000004157 0.000011346 0.000011341 14 1 0.000000565 0.000004457 0.000002370 15 1 0.000005912 -0.000007799 -0.000006211 16 1 0.000015850 -0.000007733 -0.000006028 17 1 -0.000309266 -0.000243495 0.000298504 18 5 -0.000413457 0.000537094 -0.000399241 19 1 -0.000068325 0.000093756 -0.000068091 20 1 -0.000061793 0.000063484 -0.000054612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683332 RMS 0.000189294 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000127( 1) 3 C 2 -0.000451( 2) 1 -0.002184( 20) 4 C 3 -0.000357( 3) 2 -0.002588( 21) 1 -0.004086( 38) 0 5 C 4 0.000254( 4) 3 -0.001571( 22) 2 -0.002168( 39) 0 6 C 1 0.000049( 5) 2 -0.000598( 23) 3 -0.002375( 40) 0 7 H 6 -0.000003( 6) 1 0.000042( 24) 2 0.000003( 41) 0 8 C 5 -0.000572( 7) 6 -0.000449( 25) 1 0.000100( 42) 0 9 C 8 -0.000112( 8) 5 -0.001498( 26) 6 0.002238( 43) 0 10 H 9 -0.000033( 9) 8 0.000296( 27) 5 0.000537( 44) 0 11 H 9 -0.000322( 10) 8 0.000134( 28) 5 0.000596( 45) 0 12 H 8 -0.000018( 11) 5 0.000039( 29) 6 -0.000013( 46) 0 13 H 4 0.000010( 12) 5 0.000015( 30) 6 0.000020( 47) 0 14 H 3 0.000002( 13) 4 -0.000001( 31) 5 0.000008( 48) 0 15 H 2 -0.000008( 14) 1 -0.000005( 32) 6 0.000014( 49) 0 16 H 1 -0.000011( 15) 2 0.000027( 33) 3 -0.000014( 50) 0 17 H 9 -0.000313( 16) 2 -0.000853( 34) 3 0.000845( 51) 0 18 B 8 0.000055( 17) 2 -0.000895( 35) 3 -0.002967( 52) 0 19 H 18 0.000030( 18) 1 -0.000032( 36) 2 -0.000162( 53) 0 20 H 18 0.000056( 19) 19 -0.000139( 37) 1 -0.000116( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004085676 RMS 0.001068143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt163 Step number 1 out of a maximum of 20 Point Number: 163 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 6.38083 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305399 -0.111561 -0.266850 2 6 0 -2.318998 -0.111809 1.123213 3 6 0 -1.112451 -0.065211 1.815149 4 6 0 0.092801 -0.015267 1.123925 5 6 0 0.123721 -0.015874 -0.274242 6 6 0 -1.096235 -0.066882 -0.954366 7 1 0 -1.098835 -0.073553 -2.039478 8 6 0 1.418158 0.059250 -1.051326 9 6 0 2.542716 -0.905841 -0.521530 10 1 0 3.200391 -1.210000 -1.335077 11 1 0 2.086735 -1.794218 -0.080770 12 1 0 1.220438 -0.220031 -2.088269 13 1 0 1.020383 0.029580 1.683572 14 1 0 -1.109023 -0.065703 2.899143 15 1 0 -3.258021 -0.149690 1.662299 16 1 0 -3.236793 -0.150628 -0.819957 17 1 0 3.170078 -0.456590 0.258005 18 5 0 2.236205 1.379126 -0.937538 19 1 0 2.173936 2.039931 0.052519 20 1 0 3.023613 1.669020 -1.785550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390129 0.000000 3 C 2.399999 1.391655 0.000000 4 C 2.773967 2.413731 1.390295 0.000000 5 C 2.431015 2.815841 2.428191 1.398508 0.000000 6 C 1.391672 2.411120 2.769563 2.394945 1.397663 7 H 2.144632 3.390114 3.854660 3.380904 2.148029 8 C 3.809128 4.327149 3.825723 2.548302 1.511646 9 C 4.919345 5.193450 4.418934 3.082649 2.589349 10 H 5.715015 6.141080 5.462149 4.138984 3.466584 11 H 4.707101 4.867295 4.101069 2.931165 2.655817 12 H 3.969994 4.780474 4.550056 3.410525 2.129592 13 H 3.858094 3.389020 2.138990 1.084262 2.153858 14 H 3.384809 2.149441 1.083999 2.144370 3.404778 15 H 2.151873 1.083426 2.152665 3.396457 3.899266 16 H 1.083951 2.149363 3.385839 3.857875 3.407201 17 H 5.511385 5.567532 4.573613 3.227106 3.123749 18 B 4.826814 5.217227 4.569124 3.284531 2.616978 19 H 4.979493 5.095373 4.282386 3.114943 2.921727 20 H 5.820248 6.338434 5.751489 4.459992 3.678627 6 7 8 9 10 6 C 0.000000 7 H 1.085136 0.000000 8 C 2.519421 2.707275 0.000000 9 C 3.759410 4.032091 1.573758 0.000000 10 H 4.462360 4.502337 2.206323 1.089453 0.000000 11 H 3.725340 4.116440 2.196432 1.091512 1.776183 12 H 2.583827 2.324406 1.091944 2.161811 2.338280 13 H 3.383503 4.285186 2.763833 2.838131 3.924441 14 H 3.853530 4.938637 4.691318 5.073660 6.148909 15 H 3.395160 4.286144 5.410552 6.244150 7.198583 16 H 2.146408 2.462526 4.665421 5.836277 6.544078 17 H 4.452318 4.862999 2.247145 1.096852 1.762513 18 B 3.632681 3.800926 1.556991 2.342667 2.791283 19 H 4.018270 4.422024 2.390141 3.023757 3.679821 20 H 4.547237 4.482814 2.389127 2.908422 2.919406 11 12 13 14 15 11 H 0.000000 12 H 2.694176 0.000000 13 H 2.752499 3.785381 0.000000 14 H 4.698991 5.506767 2.453785 0.000000 15 H 5.857403 5.841943 4.282210 2.480933 0.000000 16 H 5.620297 4.634688 4.942032 4.285595 2.482347 17 H 1.754323 3.059748 2.624842 5.043720 6.586857 18 B 3.290365 2.216589 3.188999 5.291333 6.267611 19 H 3.837455 3.255697 2.834171 4.828538 6.073877 20 H 3.972157 2.628991 4.328453 6.483386 7.392854 16 17 18 19 20 16 H 0.000000 17 H 6.504122 0.000000 18 B 5.683984 2.381448 0.000000 19 H 5.902182 2.695763 1.191954 0.000000 20 H 6.590612 2.952251 1.192969 2.058646 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6053971 1.0946235 0.9746861 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3843505131 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.03D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000065 -0.000043 -0.000022 Rot= 1.000000 -0.000041 0.000011 0.000007 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400526431 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16711298D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.27D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.27D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.50D-04 4.14D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.32D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.57D-09 6.33D-06. 42 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.10D-12 2.04D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.57D-15 7.12D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 339 with 63 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 0.000162432 -0.000037307 -0.000028593 2 6 0.000093366 -0.000032644 -0.000031338 3 6 0.000056585 0.000054085 0.000028809 4 6 0.000085660 0.000116933 0.000089958 5 6 0.000164292 0.000092904 0.000092714 6 6 0.000200238 0.000033863 0.000030396 7 1 0.000021063 0.000001612 0.000002490 8 6 0.000291923 -0.000025226 0.000196791 9 6 -0.000395533 -0.000689197 0.000139224 10 1 0.000197218 0.000254956 0.000110670 11 1 -0.000060873 -0.000218309 -0.000416122 12 1 0.000021597 -0.000006659 0.000014979 13 1 0.000003992 0.000011506 0.000011787 14 1 0.000000250 0.000004561 0.000002430 15 1 0.000005795 -0.000007582 -0.000006513 16 1 0.000016163 -0.000007458 -0.000006324 17 1 -0.000312655 -0.000247422 0.000297088 18 5 -0.000418952 0.000542054 -0.000403363 19 1 -0.000067329 0.000093627 -0.000068036 20 1 -0.000065232 0.000065703 -0.000057048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689197 RMS 0.000191002 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000138( 1) 3 C 2 -0.000458( 2) 1 -0.002227( 20) 4 C 3 -0.000353( 3) 2 -0.002611( 21) 1 -0.004131( 38) 0 5 C 4 0.000268( 4) 3 -0.001570( 22) 2 -0.002190( 39) 0 6 C 1 0.000042( 5) 2 -0.000623( 23) 3 -0.002385( 40) 0 7 H 6 -0.000003( 6) 1 0.000043( 24) 2 0.000003( 41) 0 8 C 5 -0.000575( 7) 6 -0.000481( 25) 1 0.000097( 42) 0 9 C 8 -0.000113( 8) 5 -0.001500( 26) 6 0.002252( 43) 0 10 H 9 -0.000036( 9) 8 0.000303( 27) 5 0.000538( 44) 0 11 H 9 -0.000326( 10) 8 0.000140( 28) 5 0.000594( 45) 0 12 H 8 -0.000018( 11) 5 0.000040( 29) 6 -0.000012( 46) 0 13 H 4 0.000010( 12) 5 0.000016( 30) 6 0.000020( 47) 0 14 H 3 0.000002( 13) 4 -0.000000( 31) 5 0.000008( 48) 0 15 H 2 -0.000008( 14) 1 -0.000005( 32) 6 0.000013( 49) 0 16 H 1 -0.000011( 15) 2 0.000028( 33) 3 -0.000013( 50) 0 17 H 9 -0.000318( 16) 2 -0.000854( 34) 3 0.000843( 51) 0 18 B 8 0.000054( 17) 2 -0.000905( 35) 3 -0.003006( 52) 0 19 H 18 0.000030( 18) 1 -0.000027( 36) 2 -0.000157( 53) 0 20 H 18 0.000058( 19) 19 -0.000145( 37) 1 -0.000123( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004131151 RMS 0.001078769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt164 Step number 1 out of a maximum of 20 Point Number: 164 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 6.41998 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305073 -0.111634 -0.266909 2 6 0 -2.318813 -0.111872 1.123149 3 6 0 -1.112341 -0.065103 1.815207 4 6 0 0.092971 -0.015035 1.124107 5 6 0 0.124051 -0.015692 -0.274054 6 6 0 -1.095833 -0.066815 -0.954304 7 1 0 -1.098330 -0.073516 -2.039418 8 6 0 1.418743 0.059199 -1.050932 9 6 0 2.541901 -0.907184 -0.521277 10 1 0 3.205372 -1.204078 -1.332873 11 1 0 2.084971 -1.799951 -0.090388 12 1 0 1.220949 -0.220185 -2.087911 13 1 0 1.020478 0.029854 1.683857 14 1 0 -1.109021 -0.065593 2.899201 15 1 0 -3.257885 -0.149868 1.662141 16 1 0 -3.236407 -0.150802 -0.820110 17 1 0 3.162976 -0.462199 0.265489 18 5 0 2.235289 1.380307 -0.938418 19 1 0 2.172357 2.042150 0.050917 20 1 0 3.022035 1.670601 -1.786929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390125 0.000000 3 C 2.399996 1.391657 0.000000 4 C 2.773963 2.413728 1.390289 0.000000 5 C 2.431028 2.815849 2.428192 1.398506 0.000000 6 C 1.391684 2.411125 2.769561 2.394938 1.397666 7 H 2.144638 3.390114 3.854660 3.380903 2.148038 8 C 3.809289 4.327264 3.825780 2.548328 1.511746 9 C 4.918411 5.192610 4.418342 3.082284 2.588799 10 H 5.717930 6.143417 5.463545 4.139760 3.468127 11 H 4.706810 4.869865 4.106554 2.937513 2.657540 12 H 3.969970 4.780434 4.550013 3.410495 2.129573 13 H 3.858082 3.389004 2.138968 1.084253 2.153850 14 H 3.384806 2.149442 1.083999 2.144365 3.404777 15 H 2.151870 1.083427 2.152667 3.396454 3.899275 16 H 1.083951 2.149360 3.385838 3.857871 3.407214 17 H 5.505079 5.559525 4.564827 3.219023 3.118580 18 B 4.826147 5.216943 4.569276 3.284892 2.616776 19 H 4.978672 5.095105 4.282811 3.115701 2.921622 20 H 5.819356 6.338014 5.751619 4.460372 3.678408 6 7 8 9 10 6 C 0.000000 7 H 1.085137 0.000000 8 C 2.519585 2.707466 0.000000 9 C 3.758569 4.031258 1.573505 0.000000 10 H 4.465092 4.505467 2.206219 1.089509 0.000000 11 H 3.723926 4.112505 2.196120 1.091550 1.775988 12 H 2.583808 2.324418 1.092018 2.161302 2.340099 13 H 3.383491 4.285185 2.763792 2.838201 3.923902 14 H 3.853529 4.938637 4.691345 5.073182 6.149845 15 H 3.395167 4.286146 5.410668 6.243265 7.201053 16 H 2.146420 2.462530 4.665597 5.835260 6.547430 17 H 4.447659 4.860288 2.246590 1.096698 1.762653 18 B 3.631912 3.799844 1.557155 2.345343 2.788495 19 H 4.017370 4.420739 2.390418 3.026969 3.676954 20 H 4.546286 4.481418 2.389321 2.911594 2.916086 11 12 13 14 15 11 H 0.000000 12 H 2.689292 0.000000 13 H 2.762114 3.785359 0.000000 14 H 4.706083 5.506718 2.453760 0.000000 15 H 5.860055 5.841899 4.282191 2.480935 0.000000 16 H 5.618652 4.634668 4.942020 4.285594 2.482345 17 H 1.754515 3.060805 2.616138 5.034252 6.578422 18 B 3.294812 2.216257 3.189955 5.291725 6.267320 19 H 3.845691 3.255445 2.835957 4.829363 6.073591 20 H 3.975056 2.628607 4.329508 6.483811 7.392401 16 17 18 19 20 16 H 0.000000 17 H 6.498276 0.000000 18 B 5.683110 2.388477 0.000000 19 H 5.901055 2.701690 1.191965 0.000000 20 H 6.589412 2.963295 1.192984 2.058562 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6032533 1.0947407 0.9749462 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3791447474 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.04D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000065 -0.000042 -0.000022 Rot= 1.000000 -0.000041 0.000011 0.000007 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400560395 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16824428D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.27D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.29D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.50D-04 4.14D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.56D-09 6.28D-06. 42 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.08D-12 2.03D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.53D-15 7.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 339 with 63 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 0.000164919 -0.000035899 -0.000030158 2 6 0.000093040 -0.000031349 -0.000032998 3 6 0.000054908 0.000054599 0.000029506 4 6 0.000085237 0.000116712 0.000093035 5 6 0.000166867 0.000090654 0.000095862 6 6 0.000204124 0.000033204 0.000031277 7 1 0.000021573 0.000001559 0.000002566 8 6 0.000295396 -0.000026211 0.000200813 9 6 -0.000398413 -0.000694524 0.000137157 10 1 0.000197458 0.000255662 0.000115020 11 1 -0.000058182 -0.000216458 -0.000419704 12 1 0.000021757 -0.000006161 0.000015170 13 1 0.000003819 0.000011697 0.000012224 14 1 -0.000000066 0.000004685 0.000002488 15 1 0.000005674 -0.000007371 -0.000006811 16 1 0.000016463 -0.000007202 -0.000006615 17 1 -0.000315778 -0.000251161 0.000295329 18 5 -0.000423939 0.000546346 -0.000406858 19 1 -0.000066230 0.000093383 -0.000067881 20 1 -0.000068629 0.000067836 -0.000059422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694524 RMS 0.000192529 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000148( 1) 3 C 2 -0.000464( 2) 1 -0.002268( 20) 4 C 3 -0.000347( 3) 2 -0.002631( 21) 1 -0.004173( 38) 0 5 C 4 0.000282( 4) 3 -0.001568( 22) 2 -0.002211( 39) 0 6 C 1 0.000035( 5) 2 -0.000648( 23) 3 -0.002393( 40) 0 7 H 6 -0.000003( 6) 1 0.000044( 24) 2 0.000003( 41) 0 8 C 5 -0.000578( 7) 6 -0.000512( 25) 1 0.000093( 42) 0 9 C 8 -0.000114( 8) 5 -0.001501( 26) 6 0.002265( 43) 0 10 H 9 -0.000039( 9) 8 0.000310( 27) 5 0.000539( 44) 0 11 H 9 -0.000329( 10) 8 0.000145( 28) 5 0.000592( 45) 0 12 H 8 -0.000018( 11) 5 0.000040( 29) 6 -0.000011( 46) 0 13 H 4 0.000010( 12) 5 0.000017( 30) 6 0.000020( 47) 0 14 H 3 0.000003( 13) 4 0.000000( 31) 5 0.000008( 48) 0 15 H 2 -0.000008( 14) 1 -0.000006( 32) 6 0.000013( 49) 0 16 H 1 -0.000011( 15) 2 0.000029( 33) 3 -0.000013( 50) 0 17 H 9 -0.000323( 16) 2 -0.000854( 34) 3 0.000841( 51) 0 18 B 8 0.000053( 17) 2 -0.000914( 35) 3 -0.003040( 52) 0 19 H 18 0.000029( 18) 1 -0.000023( 36) 2 -0.000152( 53) 0 20 H 18 0.000060( 19) 19 -0.000150( 37) 1 -0.000129( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004173090 RMS 0.001088394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt165 Step number 1 out of a maximum of 20 Point Number: 165 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 6.45912 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304744 -0.111703 -0.266970 2 6 0 -2.318629 -0.111933 1.123082 3 6 0 -1.112234 -0.064994 1.815266 4 6 0 0.093139 -0.014805 1.124294 5 6 0 0.124384 -0.015515 -0.273861 6 6 0 -1.095425 -0.066750 -0.954242 7 1 0 -1.097816 -0.073480 -2.039356 8 6 0 1.419331 0.059147 -1.050533 9 6 0 2.541086 -0.908530 -0.521029 10 1 0 3.210331 -1.198173 -1.330579 11 1 0 2.083282 -1.805605 -0.100038 12 1 0 1.221460 -0.220327 -2.087551 13 1 0 1.020569 0.030130 1.684150 14 1 0 -1.109026 -0.065482 2.899261 15 1 0 -3.257753 -0.150039 1.661978 16 1 0 -3.236016 -0.150968 -0.820270 17 1 0 3.155839 -0.467864 0.272888 18 5 0 2.234368 1.381489 -0.939300 19 1 0 2.170813 2.044349 0.049328 20 1 0 3.020388 1.672222 -1.788355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390121 0.000000 3 C 2.399994 1.391658 0.000000 4 C 2.773959 2.413724 1.390283 0.000000 5 C 2.431041 2.815858 2.428194 1.398504 0.000000 6 C 1.391696 2.411129 2.769560 2.394931 1.397668 7 H 2.144643 3.390115 3.854659 3.380902 2.148047 8 C 3.809449 4.327380 3.825838 2.548357 1.511847 9 C 4.917474 5.191772 4.417757 3.081927 2.588247 10 H 5.720816 6.145711 5.464888 4.140488 3.469640 11 H 4.706585 4.872511 4.112108 2.943912 2.659308 12 H 3.969942 4.780392 4.549971 3.410468 2.129553 13 H 3.858069 3.388986 2.138946 1.084244 2.153843 14 H 3.384804 2.149444 1.083999 2.144359 3.404776 15 H 2.151867 1.083427 2.152669 3.396450 3.899284 16 H 1.083951 2.149357 3.385837 3.857868 3.407227 17 H 5.498751 5.551515 4.556060 3.210963 3.113403 18 B 4.825473 5.216657 4.569430 3.285257 2.616575 19 H 4.977873 5.094860 4.283254 3.116471 2.921534 20 H 5.818422 6.337569 5.751745 4.460759 3.678177 6 7 8 9 10 6 C 0.000000 7 H 1.085138 0.000000 8 C 2.519746 2.707654 0.000000 9 C 3.757723 4.030414 1.573248 0.000000 10 H 4.467805 4.508595 2.206119 1.089565 0.000000 11 H 3.722561 4.108600 2.195808 1.091587 1.775794 12 H 2.583783 2.324420 1.092092 2.160793 2.341964 13 H 3.383479 4.285183 2.763756 2.838287 3.923312 14 H 3.853527 4.938637 4.691374 5.072714 6.150721 15 H 3.395173 4.286148 5.410784 6.242384 7.203477 16 H 2.146432 2.462534 4.665771 5.834240 6.550759 17 H 4.442970 4.857529 2.246028 1.096545 1.762789 18 B 3.631135 3.798751 1.557320 2.348023 2.785724 19 H 4.016491 4.419472 2.390699 3.030165 3.674056 20 H 4.545293 4.479964 2.389514 2.914811 2.912869 11 12 13 14 15 11 H 0.000000 12 H 2.684409 0.000000 13 H 2.771752 3.785342 0.000000 14 H 4.713242 5.506672 2.453734 0.000000 15 H 5.862785 5.841854 4.282171 2.480937 0.000000 16 H 5.617071 4.634642 4.942007 4.285592 2.482343 17 H 1.754709 3.061824 2.607497 5.024820 6.569988 18 B 3.299206 2.215914 3.190920 5.292122 6.267026 19 H 3.853844 3.255192 2.837743 4.830202 6.073328 20 H 3.977922 2.628193 4.330593 6.484244 7.391920 16 17 18 19 20 16 H 0.000000 17 H 6.492397 0.000000 18 B 5.682226 2.395541 0.000000 19 H 5.899951 2.707669 1.191976 0.000000 20 H 6.588156 2.974397 1.193000 2.058478 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6011052 1.0948578 0.9752066 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3739768653 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.05D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000066 -0.000042 -0.000023 Rot= 1.000000 -0.000041 0.000011 0.000007 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400594555 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16929213D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.27D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.30D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.50D-04 4.13D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.12D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.55D-09 6.23D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.05D-12 2.01D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.49D-15 7.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 340 with 63 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 0.000167260 -0.000034616 -0.000031707 2 6 0.000092637 -0.000030090 -0.000034641 3 6 0.000053175 0.000055237 0.000030172 4 6 0.000084722 0.000116650 0.000096019 5 6 0.000169263 0.000088391 0.000098910 6 6 0.000207817 0.000032418 0.000032120 7 1 0.000022065 0.000001486 0.000002639 8 6 0.000298494 -0.000027114 0.000204578 9 6 -0.000400925 -0.000699262 0.000134790 10 1 0.000197475 0.000256114 0.000119308 11 1 -0.000055397 -0.000214339 -0.000422891 12 1 0.000021883 -0.000005629 0.000015337 13 1 0.000003639 0.000011912 0.000012654 14 1 -0.000000383 0.000004831 0.000002543 15 1 0.000005549 -0.000007166 -0.000007103 16 1 0.000016748 -0.000006965 -0.000006901 17 1 -0.000318614 -0.000254689 0.000293214 18 5 -0.000428406 0.000549938 -0.000409698 19 1 -0.000065031 0.000093017 -0.000067621 20 1 -0.000071971 0.000069877 -0.000061724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699262 RMS 0.000193864 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000158( 1) 3 C 2 -0.000470( 2) 1 -0.002306( 20) 4 C 3 -0.000342( 3) 2 -0.002649( 21) 1 -0.004211( 38) 0 5 C 4 0.000295( 4) 3 -0.001564( 22) 2 -0.002230( 39) 0 6 C 1 0.000029( 5) 2 -0.000673( 23) 3 -0.002397( 40) 0 7 H 6 -0.000003( 6) 1 0.000045( 24) 2 0.000003( 41) 0 8 C 5 -0.000580( 7) 6 -0.000544( 25) 1 0.000088( 42) 0 9 C 8 -0.000115( 8) 5 -0.001499( 26) 6 0.002275( 43) 0 10 H 9 -0.000042( 9) 8 0.000316( 27) 5 0.000539( 44) 0 11 H 9 -0.000333( 10) 8 0.000151( 28) 5 0.000588( 45) 0 12 H 8 -0.000018( 11) 5 0.000040( 29) 6 -0.000010( 46) 0 13 H 4 0.000010( 12) 5 0.000018( 30) 6 0.000021( 47) 0 14 H 3 0.000003( 13) 4 0.000001( 31) 5 0.000009( 48) 0 15 H 2 -0.000008( 14) 1 -0.000007( 32) 6 0.000013( 49) 0 16 H 1 -0.000011( 15) 2 0.000029( 33) 3 -0.000012( 50) 0 17 H 9 -0.000328( 16) 2 -0.000852( 34) 3 0.000837( 51) 0 18 B 8 0.000051( 17) 2 -0.000922( 35) 3 -0.003070( 52) 0 19 H 18 0.000029( 18) 1 -0.000018( 36) 2 -0.000147( 53) 0 20 H 18 0.000062( 19) 19 -0.000155( 37) 1 -0.000136( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004211204 RMS 0.001096947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt166 Step number 1 out of a maximum of 20 Point Number: 166 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 6.49827 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304413 -0.111770 -0.267034 2 6 0 -2.318447 -0.111991 1.123012 3 6 0 -1.112131 -0.064885 1.815327 4 6 0 0.093306 -0.014575 1.124486 5 6 0 0.124719 -0.015343 -0.273663 6 6 0 -1.095013 -0.066687 -0.954178 7 1 0 -1.097293 -0.073446 -2.039294 8 6 0 1.419922 0.059094 -1.050128 9 6 0 2.540271 -0.909877 -0.520787 10 1 0 3.215266 -1.192284 -1.328194 11 1 0 2.081667 -1.811181 -0.109720 12 1 0 1.221972 -0.220455 -2.087189 13 1 0 1.020655 0.030411 1.684452 14 1 0 -1.109039 -0.065367 2.899321 15 1 0 -3.257624 -0.150205 1.661808 16 1 0 -3.235620 -0.151129 -0.820435 17 1 0 3.148668 -0.473586 0.280200 18 5 0 2.233442 1.382674 -0.940183 19 1 0 2.169307 2.046527 0.047753 20 1 0 3.018671 1.673883 -1.789828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390117 0.000000 3 C 2.399991 1.391660 0.000000 4 C 2.773955 2.413720 1.390277 0.000000 5 C 2.431054 2.815867 2.428195 1.398502 0.000000 6 C 1.391707 2.411133 2.769558 2.394923 1.397670 7 H 2.144648 3.390115 3.854658 3.380901 2.148055 8 C 3.809606 4.327495 3.825897 2.548388 1.511948 9 C 4.916536 5.190938 4.417180 3.081579 2.587692 10 H 5.723673 6.147961 5.466179 4.141168 3.471124 11 H 4.706426 4.875231 4.117730 2.950362 2.661119 12 H 3.969908 4.780348 4.549930 3.410444 2.129533 13 H 3.858056 3.388967 2.138922 1.084234 2.153837 14 H 3.384801 2.149446 1.083999 2.144354 3.404775 15 H 2.151864 1.083427 2.152671 3.396446 3.899293 16 H 1.083951 2.149354 3.385836 3.857863 3.407239 17 H 5.492401 5.543504 4.547313 3.202928 3.108218 18 B 4.824792 5.216368 4.569586 3.285627 2.616374 19 H 4.977098 5.094636 4.283714 3.117254 2.921464 20 H 5.817446 6.337098 5.751867 4.461152 3.677934 6 7 8 9 10 6 C 0.000000 7 H 1.085140 0.000000 8 C 2.519905 2.707838 0.000000 9 C 3.756871 4.029560 1.572987 0.000000 10 H 4.470499 4.511722 2.206021 1.089623 0.000000 11 H 3.721245 4.104725 2.195496 1.091623 1.775601 12 H 2.583753 2.324413 1.092166 2.160284 2.343874 13 H 3.383467 4.285181 2.763723 2.838390 3.922670 14 H 3.853525 4.938636 4.691405 5.072258 6.151539 15 H 3.395180 4.286149 5.410900 6.241507 7.205855 16 H 2.146443 2.462538 4.665943 5.833216 6.554065 17 H 4.438252 4.854725 2.245459 1.096394 1.762922 18 B 3.630352 3.797648 1.557487 2.350707 2.782973 19 H 4.015634 4.418226 2.390986 3.033344 3.671125 20 H 4.544259 4.478454 2.389707 2.918072 2.909754 11 12 13 14 15 11 H 0.000000 12 H 2.679527 0.000000 13 H 2.781414 3.785332 0.000000 14 H 4.720466 5.506628 2.453707 0.000000 15 H 5.865594 5.841806 4.282151 2.480939 0.000000 16 H 5.615553 4.634609 4.941994 4.285591 2.482340 17 H 1.754904 3.062804 2.598918 5.015427 6.561555 18 B 3.303545 2.215562 3.191892 5.292522 6.266728 19 H 3.861915 3.254939 2.839526 4.831054 6.073087 20 H 3.980755 2.627749 4.331707 6.484682 7.391412 16 17 18 19 20 16 H 0.000000 17 H 6.486487 0.000000 18 B 5.681332 2.402639 0.000000 19 H 5.898871 2.713697 1.191986 0.000000 20 H 6.586847 2.985556 1.193015 2.058394 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5989531 1.0949748 0.9754673 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3688519978 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.06D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000066 -0.000041 -0.000024 Rot= 1.000000 -0.000041 0.000011 0.000007 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400628877 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17025410D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.26D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.31D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.51D-04 4.12D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.34D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.54D-09 6.18D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.03D-12 2.03D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.46D-15 7.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 340 with 63 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 0.000169443 -0.000033460 -0.000033236 2 6 0.000092151 -0.000028860 -0.000036263 3 6 0.000051383 0.000056002 0.000030802 4 6 0.000084111 0.000116732 0.000098906 5 6 0.000171470 0.000086112 0.000101852 6 6 0.000211301 0.000031505 0.000032926 7 1 0.000022535 0.000001394 0.000002709 8 6 0.000301195 -0.000027939 0.000208065 9 6 -0.000403024 -0.000703355 0.000132112 10 1 0.000197262 0.000256303 0.000123514 11 1 -0.000052518 -0.000211954 -0.000425662 12 1 0.000021972 -0.000005065 0.000015481 13 1 0.000003451 0.000012148 0.000013077 14 1 -0.000000702 0.000004997 0.000002595 15 1 0.000005420 -0.000006966 -0.000007390 16 1 0.000017018 -0.000006748 -0.000007180 17 1 -0.000321143 -0.000257983 0.000290732 18 5 -0.000432339 0.000552799 -0.000411852 19 1 -0.000063736 0.000092520 -0.000067249 20 1 -0.000075250 0.000071820 -0.000063940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703355 RMS 0.000194994 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000169( 1) 3 C 2 -0.000476( 2) 1 -0.002342( 20) 4 C 3 -0.000336( 3) 2 -0.002664( 21) 1 -0.004245( 38) 0 5 C 4 0.000309( 4) 3 -0.001558( 22) 2 -0.002247( 39) 0 6 C 1 0.000022( 5) 2 -0.000697( 23) 3 -0.002399( 40) 0 7 H 6 -0.000003( 6) 1 0.000046( 24) 2 0.000003( 41) 0 8 C 5 -0.000582( 7) 6 -0.000575( 25) 1 0.000083( 42) 0 9 C 8 -0.000116( 8) 5 -0.001496( 26) 6 0.002284( 43) 0 10 H 9 -0.000045( 9) 8 0.000323( 27) 5 0.000538( 44) 0 11 H 9 -0.000336( 10) 8 0.000156( 28) 5 0.000585( 45) 0 12 H 8 -0.000018( 11) 5 0.000040( 29) 6 -0.000009( 46) 0 13 H 4 0.000010( 12) 5 0.000019( 30) 6 0.000021( 47) 0 14 H 3 0.000003( 13) 4 0.000001( 31) 5 0.000009( 48) 0 15 H 2 -0.000008( 14) 1 -0.000007( 32) 6 0.000012( 49) 0 16 H 1 -0.000011( 15) 2 0.000030( 33) 3 -0.000012( 50) 0 17 H 9 -0.000332( 16) 2 -0.000850( 34) 3 0.000833( 51) 0 18 B 8 0.000050( 17) 2 -0.000929( 35) 3 -0.003096( 52) 0 19 H 18 0.000028( 18) 1 -0.000014( 36) 2 -0.000142( 53) 0 20 H 18 0.000064( 19) 19 -0.000160( 37) 1 -0.000142( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004245199 RMS 0.001104356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt167 Step number 1 out of a maximum of 20 Point Number: 167 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 6.53742 # OF POINTS ALONG THE PATH = 167 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304079 -0.111835 -0.267100 2 6 0 -2.318267 -0.112047 1.122939 3 6 0 -1.112032 -0.064775 1.815388 4 6 0 0.093470 -0.014346 1.124682 5 6 0 0.125058 -0.015176 -0.273461 6 6 0 -1.094595 -0.066626 -0.954112 7 1 0 -1.096762 -0.073414 -2.039230 8 6 0 1.420515 0.059039 -1.049718 9 6 0 2.539455 -0.911227 -0.520552 10 1 0 3.220178 -1.186412 -1.325719 11 1 0 2.080128 -1.816678 -0.119433 12 1 0 1.222484 -0.220569 -2.086826 13 1 0 1.020737 0.030697 1.684763 14 1 0 -1.109059 -0.065248 2.899383 15 1 0 -3.257500 -0.150365 1.661632 16 1 0 -3.235220 -0.151284 -0.820606 17 1 0 3.141465 -0.479364 0.287427 18 5 0 2.232512 1.383859 -0.941066 19 1 0 2.167837 2.048684 0.046194 20 1 0 3.016885 1.675582 -1.791346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390112 0.000000 3 C 2.399989 1.391662 0.000000 4 C 2.773951 2.413716 1.390270 0.000000 5 C 2.431067 2.815875 2.428196 1.398500 0.000000 6 C 1.391718 2.411137 2.769555 2.394915 1.397672 7 H 2.144652 3.390115 3.854657 3.380899 2.148063 8 C 3.809762 4.327610 3.825958 2.548422 1.512049 9 C 4.915596 5.190107 4.416611 3.081239 2.587136 10 H 5.726500 6.150168 5.467418 4.141800 3.472580 11 H 4.706332 4.878026 4.123419 2.956862 2.662974 12 H 3.969870 4.780302 4.549891 3.410423 2.129512 13 H 3.858041 3.388948 2.138897 1.084225 2.153830 14 H 3.384798 2.149448 1.083999 2.144348 3.404774 15 H 2.151861 1.083428 2.152672 3.396441 3.899302 16 H 1.083951 2.149351 3.385834 3.857859 3.407251 17 H 5.486029 5.535492 4.538588 3.194919 3.103027 18 B 4.824105 5.216075 4.569743 3.286000 2.616173 19 H 4.976346 5.094435 4.284191 3.118049 2.921411 20 H 5.816428 6.336602 5.751985 4.461551 3.677677 6 7 8 9 10 6 C 0.000000 7 H 1.085141 0.000000 8 C 2.520062 2.708017 0.000000 9 C 3.756014 4.028695 1.572723 0.000000 10 H 4.473173 4.514846 2.205927 1.089681 0.000000 11 H 3.719978 4.100880 2.195184 1.091659 1.775408 12 H 2.583717 2.324397 1.092240 2.159776 2.345830 13 H 3.383454 4.285179 2.763696 2.838510 3.921976 14 H 3.853522 4.938635 4.691438 5.071812 6.152299 15 H 3.395186 4.286151 5.411016 6.240634 7.208188 16 H 2.146455 2.462542 4.666112 5.832188 6.557347 17 H 4.433506 4.851875 2.244884 1.096244 1.763051 18 B 3.629562 3.796534 1.557656 2.353394 2.780239 19 H 4.014799 4.417001 2.391276 3.036507 3.668162 20 H 4.543184 4.476888 2.389900 2.921376 2.906742 11 12 13 14 15 11 H 0.000000 12 H 2.674649 0.000000 13 H 2.791098 3.785329 0.000000 14 H 4.727755 5.506586 2.453678 0.000000 15 H 5.868480 5.841756 4.282129 2.480941 0.000000 16 H 5.614099 4.634570 4.941979 4.285590 2.482338 17 H 1.755100 3.063745 2.590405 5.006072 6.553123 18 B 3.307829 2.215200 3.192871 5.292925 6.266427 19 H 3.869902 3.254685 2.841306 4.831919 6.072869 20 H 3.983552 2.627275 4.332850 6.485125 7.390876 16 17 18 19 20 16 H 0.000000 17 H 6.480546 0.000000 18 B 5.680429 2.409769 0.000000 19 H 5.897815 2.719774 1.191997 0.000000 20 H 6.585484 2.996767 1.193030 2.058311 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5967977 1.0950918 0.9757283 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3637751282 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.07D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000066 -0.000040 -0.000025 Rot= 1.000000 -0.000041 0.000011 0.000007 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400663327 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17112793D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.26D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.32D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.51D-04 4.11D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.35D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.53D-09 6.13D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.00D-12 2.04D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.43D-15 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 340 with 63 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 0.000171457 -0.000032431 -0.000034741 2 6 0.000091573 -0.000027652 -0.000037861 3 6 0.000049527 0.000056890 0.000031394 4 6 0.000083399 0.000116942 0.000101693 5 6 0.000173478 0.000083814 0.000104683 6 6 0.000214564 0.000030466 0.000033695 7 1 0.000022984 0.000001284 0.000002777 8 6 0.000303472 -0.000028695 0.000211250 9 6 -0.000404661 -0.000706746 0.000129103 10 1 0.000196809 0.000256222 0.000127617 11 1 -0.000049543 -0.000209302 -0.000427992 12 1 0.000022022 -0.000004473 0.000015600 13 1 0.000003254 0.000012402 0.000013497 14 1 -0.000001021 0.000005183 0.000002644 15 1 0.000005285 -0.000006771 -0.000007671 16 1 0.000017272 -0.000006552 -0.000007453 17 1 -0.000323345 -0.000261021 0.000287871 18 5 -0.000435727 0.000554895 -0.000413287 19 1 -0.000062345 0.000091884 -0.000066759 20 1 -0.000078455 0.000073660 -0.000066061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706746 RMS 0.000195903 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000179( 1) 3 C 2 -0.000481( 2) 1 -0.002376( 20) 4 C 3 -0.000329( 3) 2 -0.002675( 21) 1 -0.004275( 38) 0 5 C 4 0.000322( 4) 3 -0.001551( 22) 2 -0.002263( 39) 0 6 C 1 0.000014( 5) 2 -0.000720( 23) 3 -0.002398( 40) 0 7 H 6 -0.000003( 6) 1 0.000047( 24) 2 0.000002( 41) 0 8 C 5 -0.000583( 7) 6 -0.000606( 25) 1 0.000078( 42) 0 9 C 8 -0.000117( 8) 5 -0.001490( 26) 6 0.002290( 43) 0 10 H 9 -0.000048( 9) 8 0.000328( 27) 5 0.000537( 44) 0 11 H 9 -0.000339( 10) 8 0.000162( 28) 5 0.000580( 45) 0 12 H 8 -0.000019( 11) 5 0.000040( 29) 6 -0.000008( 46) 0 13 H 4 0.000010( 12) 5 0.000020( 30) 6 0.000022( 47) 0 14 H 3 0.000003( 13) 4 0.000002( 31) 5 0.000009( 48) 0 15 H 2 -0.000008( 14) 1 -0.000008( 32) 6 0.000012( 49) 0 16 H 1 -0.000011( 15) 2 0.000031( 33) 3 -0.000011( 50) 0 17 H 9 -0.000337( 16) 2 -0.000847( 34) 3 0.000828( 51) 0 18 B 8 0.000048( 17) 2 -0.000936( 35) 3 -0.003117( 52) 0 19 H 18 0.000027( 18) 1 -0.000009( 36) 2 -0.000136( 53) 0 20 H 18 0.000065( 19) 19 -0.000165( 37) 1 -0.000148( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004274782 RMS 0.001110553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt168 Step number 1 out of a maximum of 20 Point Number: 168 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 6.57656 # OF POINTS ALONG THE PATH = 168 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.303741 -0.111897 -0.267170 2 6 0 -2.318088 -0.112100 1.122864 3 6 0 -1.111937 -0.064662 1.815450 4 6 0 0.093632 -0.014117 1.124884 5 6 0 0.125399 -0.015015 -0.273253 6 6 0 -1.094172 -0.066567 -0.954045 7 1 0 -1.096221 -0.073386 -2.039164 8 6 0 1.421111 0.058983 -1.049304 9 6 0 2.538638 -0.912579 -0.520323 10 1 0 3.225067 -1.180556 -1.323154 11 1 0 2.078664 -1.822096 -0.129177 12 1 0 1.222995 -0.220669 -2.086461 13 1 0 1.020814 0.030988 1.685082 14 1 0 -1.109086 -0.065126 2.899445 15 1 0 -3.257378 -0.150521 1.661450 16 1 0 -3.234815 -0.151434 -0.820783 17 1 0 3.134228 -0.485197 0.294566 18 5 0 2.231578 1.385044 -0.941949 19 1 0 2.166404 2.050818 0.044652 20 1 0 3.015030 1.677319 -1.792910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390108 0.000000 3 C 2.399986 1.391663 0.000000 4 C 2.773946 2.413711 1.390264 0.000000 5 C 2.431080 2.815884 2.428198 1.398498 0.000000 6 C 1.391729 2.411140 2.769553 2.394907 1.397674 7 H 2.144657 3.390115 3.854656 3.380897 2.148071 8 C 3.809916 4.327724 3.826020 2.548457 1.512151 9 C 4.914653 5.189280 4.416050 3.080908 2.586578 10 H 5.729298 6.152331 5.468606 4.142385 3.474006 11 H 4.706304 4.880894 4.129174 2.963411 2.664872 12 H 3.969826 4.780254 4.549852 3.410404 2.129491 13 H 3.858027 3.388928 2.138871 1.084215 2.153824 14 H 3.384795 2.149449 1.083999 2.144342 3.404773 15 H 2.151857 1.083428 2.152674 3.396437 3.899311 16 H 1.083951 2.149348 3.385833 3.857854 3.407263 17 H 5.479636 5.527480 4.529885 3.186937 3.097829 18 B 4.823410 5.215780 4.569900 3.286375 2.615972 19 H 4.975618 5.094255 4.284683 3.118853 2.921375 20 H 5.815369 6.336080 5.752097 4.461955 3.677406 6 7 8 9 10 6 C 0.000000 7 H 1.085142 0.000000 8 C 2.520216 2.708193 0.000000 9 C 3.755151 4.027819 1.572456 0.000000 10 H 4.475828 4.517967 2.205835 1.089740 0.000000 11 H 3.718761 4.097064 2.194873 1.091693 1.775217 12 H 2.583675 2.324369 1.092314 2.159269 2.347832 13 H 3.383442 4.285177 2.763673 2.838648 3.921232 14 H 3.853520 4.938633 4.691473 5.071379 6.153000 15 H 3.395192 4.286152 5.411131 6.239765 7.210474 16 H 2.146466 2.462546 4.666278 5.831156 6.560606 17 H 4.428730 4.848978 2.244302 1.096097 1.763177 18 B 3.628765 3.795411 1.557825 2.356083 2.777525 19 H 4.013985 4.415797 2.391570 3.039651 3.665166 20 H 4.542068 4.475265 2.390092 2.924721 2.903831 11 12 13 14 15 11 H 0.000000 12 H 2.669775 0.000000 13 H 2.800804 3.785333 0.000000 14 H 4.735108 5.506546 2.453648 0.000000 15 H 5.871444 5.841704 4.282106 2.480944 0.000000 16 H 5.612708 4.634523 4.941964 4.285588 2.482336 17 H 1.755298 3.064650 2.581958 4.996756 6.544694 18 B 3.312058 2.214828 3.193855 5.293329 6.266122 19 H 3.877806 3.254430 2.843081 4.832794 6.072672 20 H 3.986313 2.626770 4.334021 6.485572 7.390312 16 17 18 19 20 16 H 0.000000 17 H 6.474575 0.000000 18 B 5.679516 2.416930 0.000000 19 H 5.896785 2.725897 1.192008 0.000000 20 H 6.584067 3.008029 1.193045 2.058227 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5946393 1.0952087 0.9759896 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3587510411 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.08D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000066 -0.000039 -0.000026 Rot= 1.000000 -0.000041 0.000011 0.000006 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400697870 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17191132D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.26D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.33D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.51D-04 4.11D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.36D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.52D-09 6.08D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.98D-12 2.06D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.41D-15 6.98D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 340 with 63 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 0.000173291 -0.000031530 -0.000036221 2 6 0.000090897 -0.000026460 -0.000039432 3 6 0.000047602 0.000057902 0.000031947 4 6 0.000082584 0.000117267 0.000104380 5 6 0.000175279 0.000081490 0.000107400 6 6 0.000217592 0.000029299 0.000034429 7 1 0.000023410 0.000001154 0.000002841 8 6 0.000305303 -0.000029384 0.000214111 9 6 -0.000405787 -0.000709378 0.000125739 10 1 0.000196108 0.000255859 0.000131595 11 1 -0.000046475 -0.000206385 -0.000429861 12 1 0.000022030 -0.000003854 0.000015693 13 1 0.000003049 0.000012675 0.000013914 14 1 -0.000001342 0.000005388 0.000002690 15 1 0.000005145 -0.000006578 -0.000007945 16 1 0.000017508 -0.000006376 -0.000007719 17 1 -0.000325197 -0.000263779 0.000284623 18 5 -0.000438559 0.000556196 -0.000413968 19 1 -0.000060861 0.000091099 -0.000066142 20 1 -0.000081577 0.000075393 -0.000068074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709378 RMS 0.000196580 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000189( 1) 3 C 2 -0.000485( 2) 1 -0.002406( 20) 4 C 3 -0.000322( 3) 2 -0.002683( 21) 1 -0.004300( 38) 0 5 C 4 0.000335( 4) 3 -0.001541( 22) 2 -0.002276( 39) 0 6 C 1 0.000007( 5) 2 -0.000743( 23) 3 -0.002395( 40) 0 7 H 6 -0.000003( 6) 1 0.000048( 24) 2 0.000002( 41) 0 8 C 5 -0.000583( 7) 6 -0.000636( 25) 1 0.000073( 42) 0 9 C 8 -0.000118( 8) 5 -0.001482( 26) 6 0.002294( 43) 0 10 H 9 -0.000051( 9) 8 0.000334( 27) 5 0.000536( 44) 0 11 H 9 -0.000341( 10) 8 0.000167( 28) 5 0.000575( 45) 0 12 H 8 -0.000019( 11) 5 0.000040( 29) 6 -0.000007( 46) 0 13 H 4 0.000010( 12) 5 0.000021( 30) 6 0.000022( 47) 0 14 H 3 0.000003( 13) 4 0.000003( 31) 5 0.000010( 48) 0 15 H 2 -0.000008( 14) 1 -0.000009( 32) 6 0.000012( 49) 0 16 H 1 -0.000011( 15) 2 0.000032( 33) 3 -0.000011( 50) 0 17 H 9 -0.000341( 16) 2 -0.000842( 34) 3 0.000821( 51) 0 18 B 8 0.000046( 17) 2 -0.000942( 35) 3 -0.003133( 52) 0 19 H 18 0.000027( 18) 1 -0.000004( 36) 2 -0.000130( 53) 0 20 H 18 0.000067( 19) 19 -0.000169( 37) 1 -0.000154( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004299678 RMS 0.001115473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt169 Step number 1 out of a maximum of 20 Point Number: 169 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 6.61571 # OF POINTS ALONG THE PATH = 169 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.303401 -0.111958 -0.267242 2 6 0 -2.317912 -0.112151 1.122785 3 6 0 -1.111846 -0.064548 1.815513 4 6 0 0.093793 -0.013888 1.125090 5 6 0 0.125744 -0.014858 -0.273040 6 6 0 -1.093745 -0.066511 -0.953977 7 1 0 -1.095672 -0.073361 -2.039098 8 6 0 1.421709 0.058926 -1.048885 9 6 0 2.537821 -0.913933 -0.520102 10 1 0 3.229932 -1.174718 -1.320501 11 1 0 2.077275 -1.827436 -0.138951 12 1 0 1.223505 -0.220754 -2.086095 13 1 0 1.020885 0.031285 1.685410 14 1 0 -1.109121 -0.064998 2.899508 15 1 0 -3.257260 -0.150672 1.661263 16 1 0 -3.234406 -0.151581 -0.820965 17 1 0 3.126960 -0.491085 0.301617 18 5 0 2.230640 1.386230 -0.942831 19 1 0 2.165010 2.052929 0.043127 20 1 0 3.013108 1.679092 -1.794516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390103 0.000000 3 C 2.399983 1.391665 0.000000 4 C 2.773940 2.413707 1.390257 0.000000 5 C 2.431092 2.815892 2.428199 1.398496 0.000000 6 C 1.391740 2.411143 2.769550 2.394898 1.397675 7 H 2.144662 3.390115 3.854654 3.380895 2.148078 8 C 3.810067 4.327838 3.826084 2.548496 1.512252 9 C 4.913709 5.188456 4.415497 3.080586 2.586019 10 H 5.732066 6.154451 5.469743 4.142923 3.475404 11 H 4.706342 4.883836 4.134996 2.970010 2.666814 12 H 3.969777 4.780203 4.549814 3.410389 2.129470 13 H 3.858011 3.388906 2.138844 1.084205 2.153819 14 H 3.384792 2.149451 1.083999 2.144335 3.404772 15 H 2.151854 1.083429 2.152676 3.396432 3.899319 16 H 1.083951 2.149345 3.385831 3.857849 3.407274 17 H 5.473223 5.519469 4.521205 3.178983 3.092624 18 B 4.822709 5.215480 4.570058 3.286753 2.615770 19 H 4.974914 5.094096 4.285189 3.119666 2.921355 20 H 5.814267 6.335532 5.752203 4.462363 3.677122 6 7 8 9 10 6 C 0.000000 7 H 1.085144 0.000000 8 C 2.520367 2.708363 0.000000 9 C 3.754283 4.026932 1.572187 0.000000 10 H 4.478464 4.521085 2.205747 1.089801 0.000000 11 H 3.717592 4.093279 2.194563 1.091726 1.775027 12 H 2.583626 2.324331 1.092388 2.158763 2.349879 13 H 3.383429 4.285175 2.763656 2.838805 3.920438 14 H 3.853517 4.938631 4.691510 5.070957 6.153644 15 H 3.395197 4.286153 5.411246 6.238901 7.212714 16 H 2.146476 2.462549 4.666440 5.830120 6.563841 17 H 4.423927 4.846036 2.243713 1.095951 1.763300 18 B 3.627963 3.794279 1.557996 2.358773 2.774828 19 H 4.013194 4.414614 2.391869 3.042776 3.662137 20 H 4.540911 4.473587 2.390284 2.928107 2.901023 11 12 13 14 15 11 H 0.000000 12 H 2.664906 0.000000 13 H 2.810533 3.785345 0.000000 14 H 4.742525 5.506509 2.453616 0.000000 15 H 5.874485 5.841649 4.282081 2.480946 0.000000 16 H 5.611381 4.634469 4.941949 4.285587 2.482333 17 H 1.755498 3.065517 2.573578 4.987482 6.536267 18 B 3.316231 2.214446 3.194845 5.293736 6.265814 19 H 3.885625 3.254175 2.844848 4.833680 6.072498 20 H 3.989037 2.626235 4.335218 6.486022 7.389720 16 17 18 19 20 16 H 0.000000 17 H 6.468573 0.000000 18 B 5.678595 2.424119 0.000000 19 H 5.895779 2.732064 1.192019 0.000000 20 H 6.582598 3.019339 1.193060 2.058145 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5924786 1.0953256 0.9762511 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3537842631 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.09D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000066 -0.000039 -0.000026 Rot= 1.000000 -0.000041 0.000011 0.000006 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400732466 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17260228D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.26D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-02 6.34D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.51D-04 4.12D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.11D-06 1.36D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.52D-09 6.02D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.96D-12 2.07D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.38D-15 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 340 with 63 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 0.000174932 -0.000030754 -0.000037670 2 6 0.000090115 -0.000025281 -0.000040973 3 6 0.000045603 0.000059033 0.000032460 4 6 0.000081664 0.000117696 0.000106966 5 6 0.000176864 0.000079133 0.000110001 6 6 0.000220371 0.000028004 0.000035131 7 1 0.000023812 0.000001006 0.000002904 8 6 0.000306663 -0.000030012 0.000216625 9 6 -0.000406358 -0.000711200 0.000121994 10 1 0.000195151 0.000255206 0.000135426 11 1 -0.000043315 -0.000203203 -0.000431250 12 1 0.000021993 -0.000003211 0.000015759 13 1 0.000002835 0.000012965 0.000014327 14 1 -0.000001665 0.000005614 0.000002732 15 1 0.000004999 -0.000006388 -0.000008211 16 1 0.000017725 -0.000006221 -0.000007977 17 1 -0.000326677 -0.000266237 0.000280979 18 5 -0.000440823 0.000556675 -0.000413861 19 1 -0.000059284 0.000090158 -0.000065392 20 1 -0.000084606 0.000077018 -0.000069967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711200 RMS 0.000197012 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000199( 1) 3 C 2 -0.000488( 2) 1 -0.002434( 20) 4 C 3 -0.000315( 3) 2 -0.002688( 21) 1 -0.004320( 38) 0 5 C 4 0.000347( 4) 3 -0.001529( 22) 2 -0.002287( 39) 0 6 C 1 -0.000000( 5) 2 -0.000765( 23) 3 -0.002388( 40) 0 7 H 6 -0.000003( 6) 1 0.000049( 24) 2 0.000002( 41) 0 8 C 5 -0.000583( 7) 6 -0.000667( 25) 1 0.000067( 42) 0 9 C 8 -0.000119( 8) 5 -0.001471( 26) 6 0.002296( 43) 0 10 H 9 -0.000054( 9) 8 0.000339( 27) 5 0.000533( 44) 0 11 H 9 -0.000343( 10) 8 0.000172( 28) 5 0.000569( 45) 0 12 H 8 -0.000019( 11) 5 0.000040( 29) 6 -0.000006( 46) 0 13 H 4 0.000010( 12) 5 0.000022( 30) 6 0.000023( 47) 0 14 H 3 0.000003( 13) 4 0.000003( 31) 5 0.000010( 48) 0 15 H 2 -0.000008( 14) 1 -0.000009( 32) 6 0.000011( 49) 0 16 H 1 -0.000011( 15) 2 0.000032( 33) 3 -0.000011( 50) 0 17 H 9 -0.000344( 16) 2 -0.000837( 34) 3 0.000813( 51) 0 18 B 8 0.000044( 17) 2 -0.000947( 35) 3 -0.003145( 52) 0 19 H 18 0.000026( 18) 1 0.000000( 36) 2 -0.000123( 53) 0 20 H 18 0.000068( 19) 19 -0.000174( 37) 1 -0.000160( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004319642 RMS 0.001119060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt170 Step number 1 out of a maximum of 20 Point Number: 170 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 6.65485 # OF POINTS ALONG THE PATH = 170 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.303058 -0.112018 -0.267317 2 6 0 -2.317736 -0.112199 1.122704 3 6 0 -1.111759 -0.064432 1.815577 4 6 0 0.093951 -0.013658 1.125301 5 6 0 0.126091 -0.014706 -0.272823 6 6 0 -1.093312 -0.066458 -0.953908 7 1 0 -1.095114 -0.073339 -2.039030 8 6 0 1.422309 0.058867 -1.048461 9 6 0 2.537004 -0.915290 -0.519888 10 1 0 3.234772 -1.168896 -1.317761 11 1 0 2.075962 -1.832697 -0.148754 12 1 0 1.224013 -0.220824 -2.085729 13 1 0 1.020952 0.031588 1.685748 14 1 0 -1.109164 -0.064865 2.899572 15 1 0 -3.257146 -0.150818 1.661069 16 1 0 -3.233992 -0.151723 -0.821153 17 1 0 3.119661 -0.497026 0.308580 18 5 0 2.229698 1.387415 -0.943712 19 1 0 2.163654 2.055016 0.041622 20 1 0 3.011117 1.680902 -1.796166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390098 0.000000 3 C 2.399980 1.391667 0.000000 4 C 2.773935 2.413702 1.390250 0.000000 5 C 2.431104 2.815900 2.428200 1.398494 0.000000 6 C 1.391751 2.411146 2.769547 2.394889 1.397676 7 H 2.144666 3.390114 3.854652 3.380892 2.148084 8 C 3.810217 4.327951 3.826149 2.548536 1.512352 9 C 4.912763 5.187636 4.414954 3.080275 2.585458 10 H 5.734805 6.156527 5.470829 4.143414 3.476773 11 H 4.706444 4.886851 4.140885 2.976658 2.668798 12 H 3.969722 4.780150 4.549777 3.410377 2.129447 13 H 3.857995 3.388884 2.138815 1.084194 2.153815 14 H 3.384788 2.149453 1.083999 2.144329 3.404770 15 H 2.151850 1.083429 2.152678 3.396427 3.899328 16 H 1.083951 2.149341 3.385829 3.857843 3.407285 17 H 5.466788 5.511459 4.512548 3.171056 3.087414 18 B 4.822000 5.215178 4.570215 3.287131 2.615568 19 H 4.974233 5.093959 4.285709 3.120487 2.921350 20 H 5.813123 6.334958 5.752302 4.462775 3.676824 6 7 8 9 10 6 C 0.000000 7 H 1.085145 0.000000 8 C 2.520515 2.708528 0.000000 9 C 3.753409 4.026034 1.571915 0.000000 10 H 4.481079 4.524200 2.205663 1.089862 0.000000 11 H 3.716473 4.089524 2.194254 1.091758 1.774837 12 H 2.583571 2.324281 1.092462 2.158260 2.351971 13 H 3.383417 4.285173 2.763644 2.838982 3.919596 14 H 3.853513 4.938629 4.691549 5.070549 6.154231 15 H 3.395203 4.286154 5.411360 6.238041 7.214909 16 H 2.146487 2.462552 4.666600 5.829081 6.567051 17 H 4.419096 4.843048 2.243119 1.095807 1.763418 18 B 3.627154 3.793138 1.558168 2.361464 2.772149 19 H 4.012425 4.413454 2.392171 3.045882 3.659074 20 H 4.539713 4.471854 2.390474 2.931532 2.898317 11 12 13 14 15 11 H 0.000000 12 H 2.660042 0.000000 13 H 2.820285 3.785364 0.000000 14 H 4.750006 5.506475 2.453582 0.000000 15 H 5.877604 5.841591 4.282056 2.480949 0.000000 16 H 5.610116 4.634407 4.941933 4.285585 2.482331 17 H 1.755699 3.066347 2.565269 4.978249 6.527845 18 B 3.320348 2.214054 3.195840 5.294143 6.265501 19 H 3.893359 3.253919 2.846608 4.834574 6.072346 20 H 3.991723 2.625671 4.336440 6.486476 7.389099 16 17 18 19 20 16 H 0.000000 17 H 6.462541 0.000000 18 B 5.677664 2.431334 0.000000 19 H 5.894799 2.738272 1.192030 0.000000 20 H 6.581075 3.030694 1.193075 2.058062 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5903159 1.0954423 0.9765130 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3488790093 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.10D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000066 -0.000038 -0.000027 Rot= 1.000000 -0.000040 0.000011 0.000006 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400767076 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17319880D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.25D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-02 6.35D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.52D-04 4.13D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.10D-06 1.37D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.51D-09 5.96D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.94D-12 2.09D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.36D-15 6.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 340 with 63 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 0.000176369 -0.000030104 -0.000039087 2 6 0.000089222 -0.000024109 -0.000042480 3 6 0.000043527 0.000060283 0.000032932 4 6 0.000080637 0.000118220 0.000109450 5 6 0.000178223 0.000076736 0.000112483 6 6 0.000222890 0.000026576 0.000035801 7 1 0.000024187 0.000000839 0.000002964 8 6 0.000307531 -0.000030579 0.000218772 9 6 -0.000406331 -0.000712169 0.000117836 10 1 0.000193931 0.000254250 0.000139085 11 1 -0.000040070 -0.000199756 -0.000432136 12 1 0.000021909 -0.000002546 0.000015797 13 1 0.000002612 0.000013274 0.000014736 14 1 -0.000001989 0.000005859 0.000002770 15 1 0.000004847 -0.000006199 -0.000008470 16 1 0.000017923 -0.000006086 -0.000008228 17 1 -0.000327761 -0.000268374 0.000276933 18 5 -0.000442506 0.000556304 -0.000412930 19 1 -0.000057615 0.000089052 -0.000064501 20 1 -0.000087535 0.000078529 -0.000071728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712169 RMS 0.000197188 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000209( 1) 3 C 2 -0.000491( 2) 1 -0.002459( 20) 4 C 3 -0.000306( 3) 2 -0.002689( 21) 1 -0.004334( 38) 0 5 C 4 0.000360( 4) 3 -0.001514( 22) 2 -0.002295( 39) 0 6 C 1 -0.000008( 5) 2 -0.000787( 23) 3 -0.002379( 40) 0 7 H 6 -0.000003( 6) 1 0.000050( 24) 2 0.000002( 41) 0 8 C 5 -0.000582( 7) 6 -0.000698( 25) 1 0.000062( 42) 0 9 C 8 -0.000120( 8) 5 -0.001457( 26) 6 0.002295( 43) 0 10 H 9 -0.000057( 9) 8 0.000343( 27) 5 0.000530( 44) 0 11 H 9 -0.000345( 10) 8 0.000177( 28) 5 0.000562( 45) 0 12 H 8 -0.000019( 11) 5 0.000040( 29) 6 -0.000004( 46) 0 13 H 4 0.000010( 12) 5 0.000023( 30) 6 0.000023( 47) 0 14 H 3 0.000003( 13) 4 0.000004( 31) 5 0.000010( 48) 0 15 H 2 -0.000008( 14) 1 -0.000010( 32) 6 0.000011( 49) 0 16 H 1 -0.000011( 15) 2 0.000033( 33) 3 -0.000011( 50) 0 17 H 9 -0.000347( 16) 2 -0.000831( 34) 3 0.000805( 51) 0 18 B 8 0.000042( 17) 2 -0.000952( 35) 3 -0.003151( 52) 0 19 H 18 0.000026( 18) 1 0.000005( 36) 2 -0.000117( 53) 0 20 H 18 0.000070( 19) 19 -0.000178( 37) 1 -0.000166( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004334453 RMS 0.001121261 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= -0.0000094057 Current lowest Hessian eigenvalue = 0.0000132465 Pt171 Step number 1 out of a maximum of 20 Point Number: 171 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 6.69400 # OF POINTS ALONG THE PATH = 171 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302712 -0.112076 -0.267394 2 6 0 -2.317563 -0.112245 1.122620 3 6 0 -1.111676 -0.064313 1.815641 4 6 0 0.094108 -0.013426 1.125518 5 6 0 0.126440 -0.014559 -0.272601 6 6 0 -1.092874 -0.066407 -0.953838 7 1 0 -1.094547 -0.073322 -2.038960 8 6 0 1.422911 0.058808 -1.048033 9 6 0 2.536186 -0.916648 -0.519682 10 1 0 3.239588 -1.163092 -1.314934 11 1 0 2.074725 -1.837881 -0.158588 12 1 0 1.224519 -0.220878 -2.085361 13 1 0 1.021013 0.031900 1.686095 14 1 0 -1.109214 -0.064726 2.899637 15 1 0 -3.257035 -0.150961 1.660869 16 1 0 -3.233573 -0.151863 -0.821348 17 1 0 3.112332 -0.503021 0.315453 18 5 0 2.228752 1.388599 -0.944590 19 1 0 2.162336 2.057076 0.040138 20 1 0 3.009058 1.682747 -1.797856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390093 0.000000 3 C 2.399976 1.391668 0.000000 4 C 2.773929 2.413696 1.390243 0.000000 5 C 2.431115 2.815908 2.428201 1.398492 0.000000 6 C 1.391761 2.411149 2.769544 2.394880 1.397677 7 H 2.144670 3.390114 3.854650 3.380889 2.148090 8 C 3.810363 4.328064 3.826215 2.548579 1.512453 9 C 4.911815 5.186820 4.414421 3.079974 2.584897 10 H 5.737514 6.158561 5.471865 4.143860 3.478113 11 H 4.706612 4.889939 4.146839 2.983355 2.670827 12 H 3.969661 4.780093 4.549741 3.410368 2.129424 13 H 3.857979 3.388860 2.138785 1.084184 2.153812 14 H 3.384785 2.149455 1.083999 2.144322 3.404769 15 H 2.151847 1.083429 2.152680 3.396421 3.899336 16 H 1.083951 2.149338 3.385827 3.857837 3.407296 17 H 5.460334 5.503452 4.503917 3.163160 3.082199 18 B 4.821285 5.214870 4.570371 3.287511 2.615366 19 H 4.973576 5.093841 4.286241 3.121313 2.921361 20 H 5.811937 6.334356 5.752394 4.463189 3.676511 6 7 8 9 10 6 C 0.000000 7 H 1.085146 0.000000 8 C 2.520660 2.708688 0.000000 9 C 3.752530 4.025125 1.571640 0.000000 10 H 4.483674 4.527310 2.205582 1.089923 0.000000 11 H 3.715404 4.085799 2.193946 1.091789 1.774649 12 H 2.583509 2.324219 1.092535 2.157758 2.354108 13 H 3.383404 4.285172 2.763639 2.839181 3.918705 14 H 3.853510 4.938627 4.691590 5.070154 6.154762 15 H 3.395208 4.286154 5.411474 6.237187 7.217058 16 H 2.146497 2.462556 4.666756 5.828037 6.570237 17 H 4.414237 4.840014 2.242518 1.095665 1.763533 18 B 3.626339 3.791989 1.558340 2.364155 2.769489 19 H 4.011678 4.412316 2.392476 3.048967 3.655978 20 H 4.538475 4.470065 2.390664 2.934994 2.895713 11 12 13 14 15 11 H 0.000000 12 H 2.655184 0.000000 13 H 2.830061 3.785392 0.000000 14 H 4.757550 5.506442 2.453546 0.000000 15 H 5.880799 5.841529 4.282029 2.480952 0.000000 16 H 5.608915 4.634337 4.941916 4.285584 2.482328 17 H 1.755902 3.067141 2.557032 4.969060 6.519427 18 B 3.324409 2.213653 3.196838 5.294550 6.265184 19 H 3.901007 3.253663 2.848356 4.835475 6.072214 20 H 3.994370 2.625076 4.337688 6.486931 7.388450 16 17 18 19 20 16 H 0.000000 17 H 6.456480 0.000000 18 B 5.676725 2.438575 0.000000 19 H 5.893845 2.744520 1.192041 0.000000 20 H 6.579499 3.042092 1.193090 2.057981 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5881517 1.0955591 0.9767751 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3440391155 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.11D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000067 -0.000037 -0.000028 Rot= 1.000000 -0.000040 0.000010 0.000006 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400801658 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17369889D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.25D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-02 6.36D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.52D-04 4.15D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.10D-06 1.38D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.50D-09 5.90D-06. 43 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.93D-12 2.10D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.35D-15 6.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 340 with 63 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 0.000177590 -0.000029580 -0.000040465 2 6 0.000088210 -0.000022942 -0.000043947 3 6 0.000041372 0.000061648 0.000033364 4 6 0.000079502 0.000118830 0.000111829 5 6 0.000179348 0.000074295 0.000114842 6 6 0.000225134 0.000025011 0.000036443 7 1 0.000024536 0.000000652 0.000003021 8 6 0.000307885 -0.000031085 0.000220532 9 6 -0.000405671 -0.000712247 0.000113237 10 1 0.000192439 0.000252979 0.000142549 11 1 -0.000036746 -0.000196043 -0.000432495 12 1 0.000021776 -0.000001860 0.000015807 13 1 0.000002380 0.000013601 0.000015139 14 1 -0.000002315 0.000006124 0.000002805 15 1 0.000004688 -0.000006010 -0.000008720 16 1 0.000018100 -0.000005971 -0.000008469 17 1 -0.000328425 -0.000270171 0.000272481 18 5 -0.000443596 0.000555064 -0.000411140 19 1 -0.000055855 0.000087778 -0.000063464 20 1 -0.000090352 0.000079926 -0.000073347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712247 RMS 0.000197096 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000220( 1) 3 C 2 -0.000493( 2) 1 -0.002481( 20) 4 C 3 -0.000297( 3) 2 -0.002685( 21) 1 -0.004344( 38) 0 5 C 4 0.000372( 4) 3 -0.001497( 22) 2 -0.002301( 39) 0 6 C 1 -0.000016( 5) 2 -0.000809( 23) 3 -0.002367( 40) 0 7 H 6 -0.000003( 6) 1 0.000050( 24) 2 0.000001( 41) 0 8 C 5 -0.000580( 7) 6 -0.000729( 25) 1 0.000057( 42) 0 9 C 8 -0.000120( 8) 5 -0.001441( 26) 6 0.002291( 43) 0 10 H 9 -0.000059( 9) 8 0.000347( 27) 5 0.000527( 44) 0 11 H 9 -0.000346( 10) 8 0.000181( 28) 5 0.000554( 45) 0 12 H 8 -0.000019( 11) 5 0.000039( 29) 6 -0.000003( 46) 0 13 H 4 0.000010( 12) 5 0.000024( 30) 6 0.000024( 47) 0 14 H 3 0.000003( 13) 4 0.000005( 31) 5 0.000011( 48) 0 15 H 2 -0.000008( 14) 1 -0.000011( 32) 6 0.000011( 49) 0 16 H 1 -0.000011( 15) 2 0.000034( 33) 3 -0.000010( 50) 0 17 H 9 -0.000350( 16) 2 -0.000823( 34) 3 0.000795( 51) 0 18 B 8 0.000040( 17) 2 -0.000956( 35) 3 -0.003151( 52) 0 19 H 18 0.000025( 18) 1 0.000010( 36) 2 -0.000110( 53) 0 20 H 18 0.000071( 19) 19 -0.000182( 37) 1 -0.000171( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004343922 RMS 0.001122035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt172 Step number 1 out of a maximum of 20 Point Number: 172 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 6.73315 # OF POINTS ALONG THE PATH = 172 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302364 -0.112133 -0.267475 2 6 0 -2.317391 -0.112289 1.122532 3 6 0 -1.111597 -0.064191 1.815707 4 6 0 0.094262 -0.013193 1.125739 5 6 0 0.126793 -0.014416 -0.272373 6 6 0 -1.092431 -0.066360 -0.953766 7 1 0 -1.093971 -0.073309 -2.038889 8 6 0 1.423514 0.058747 -1.047601 9 6 0 2.535369 -0.918009 -0.519485 10 1 0 3.244379 -1.157305 -1.312021 11 1 0 2.073564 -1.842986 -0.168451 12 1 0 1.225023 -0.220916 -2.084994 13 1 0 1.021069 0.032220 1.686451 14 1 0 -1.109271 -0.064580 2.899703 15 1 0 -3.256928 -0.151099 1.660663 16 1 0 -3.233149 -0.152001 -0.821548 17 1 0 3.104973 -0.509070 0.322236 18 5 0 2.227803 1.389782 -0.945466 19 1 0 2.161058 2.059109 0.038677 20 1 0 3.006932 1.684627 -1.799587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390088 0.000000 3 C 2.399973 1.391670 0.000000 4 C 2.773923 2.413691 1.390235 0.000000 5 C 2.431126 2.815915 2.428203 1.398491 0.000000 6 C 1.391771 2.411151 2.769540 2.394871 1.397677 7 H 2.144674 3.390112 3.854647 3.380885 2.148095 8 C 3.810507 4.328176 3.826282 2.548625 1.512553 9 C 4.910866 5.186010 4.413898 3.079685 2.584335 10 H 5.740193 6.160551 5.472852 4.144261 3.479426 11 H 4.706846 4.893101 4.152860 2.990101 2.672899 12 H 3.969593 4.780034 4.549706 3.410362 2.129400 13 H 3.857962 3.388835 2.138753 1.084173 2.153810 14 H 3.384782 2.149457 1.083999 2.144314 3.404768 15 H 2.151843 1.083430 2.152681 3.396416 3.899344 16 H 1.083951 2.149334 3.385825 3.857831 3.407306 17 H 5.453861 5.495447 4.495312 3.155295 3.076979 18 B 4.820563 5.214559 4.570526 3.287890 2.615161 19 H 4.972942 5.093744 4.286784 3.122144 2.921385 20 H 5.810709 6.333728 5.752477 4.463605 3.676184 6 7 8 9 10 6 C 0.000000 7 H 1.085147 0.000000 8 C 2.520801 2.708842 0.000000 9 C 3.751645 4.024204 1.571363 0.000000 10 H 4.486249 4.530416 2.205504 1.089986 0.000000 11 H 3.714384 4.082105 2.193640 1.091820 1.774462 12 H 2.583440 2.324145 1.092609 2.157258 2.356291 13 H 3.383393 4.285171 2.763641 2.839401 3.917769 14 H 3.853506 4.938624 4.691633 5.069773 6.155236 15 H 3.395212 4.286154 5.411587 6.236338 7.219161 16 H 2.146506 2.462559 4.666908 5.826991 6.573399 17 H 4.409350 4.836934 2.241913 1.095525 1.763644 18 B 3.625517 3.790830 1.558514 2.366845 2.766847 19 H 4.010954 4.411202 2.392784 3.052030 3.652846 20 H 4.537196 4.468222 2.390853 2.938494 2.893213 11 12 13 14 15 11 H 0.000000 12 H 2.650334 0.000000 13 H 2.839860 3.785429 0.000000 14 H 4.765159 5.506412 2.453508 0.000000 15 H 5.884071 5.841464 4.282000 2.480955 0.000000 16 H 5.607778 4.634258 4.941900 4.285582 2.482325 17 H 1.756106 3.067898 2.548869 4.959915 6.511015 18 B 3.328412 2.213242 3.197838 5.294956 6.264862 19 H 3.908567 3.253406 2.850091 4.836381 6.072103 20 H 3.996978 2.624452 4.338959 6.487387 7.387771 16 17 18 19 20 16 H 0.000000 17 H 6.450390 0.000000 18 B 5.675778 2.445840 0.000000 19 H 5.892917 2.750804 1.192052 0.000000 20 H 6.577870 3.053531 1.193104 2.057900 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5859867 1.0956757 0.9770374 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3392679547 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.12D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000067 -0.000036 -0.000029 Rot= 1.000000 -0.000040 0.000010 0.000006 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400836168 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17410063D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.25D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-02 6.37D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.52D-04 4.16D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.10D-06 1.38D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.49D-09 5.84D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.91D-12 2.11D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.33D-15 6.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 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 0.000178585 -0.000029180 -0.000041800 2 6 0.000087077 -0.000021777 -0.000045371 3 6 0.000039137 0.000063127 0.000033754 4 6 0.000078257 0.000119521 0.000114099 5 6 0.000180228 0.000071803 0.000117074 6 6 0.000227090 0.000023304 0.000037057 7 1 0.000024856 0.000000445 0.000003077 8 6 0.000307707 -0.000031527 0.000221886 9 6 -0.000404346 -0.000711405 0.000108169 10 1 0.000190666 0.000251379 0.000145792 11 1 -0.000033354 -0.000192060 -0.000432301 12 1 0.000021590 -0.000001155 0.000015787 13 1 0.000002141 0.000013947 0.000015533 14 1 -0.000002643 0.000006410 0.000002837 15 1 0.000004522 -0.000005821 -0.000008960 16 1 0.000018255 -0.000005876 -0.000008701 17 1 -0.000328640 -0.000271609 0.000267618 18 5 -0.000444076 0.000552938 -0.000408461 19 1 -0.000054003 0.000086332 -0.000062276 20 1 -0.000093048 0.000081205 -0.000074813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711405 RMS 0.000196728 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000230( 1) 3 C 2 -0.000495( 2) 1 -0.002501( 20) 4 C 3 -0.000288( 3) 2 -0.002678( 21) 1 -0.004348( 38) 0 5 C 4 0.000384( 4) 3 -0.001477( 22) 2 -0.002305( 39) 0 6 C 1 -0.000025( 5) 2 -0.000830( 23) 3 -0.002352( 40) 0 7 H 6 -0.000003( 6) 1 0.000051( 24) 2 0.000001( 41) 0 8 C 5 -0.000577( 7) 6 -0.000760( 25) 1 0.000052( 42) 0 9 C 8 -0.000121( 8) 5 -0.001421( 26) 6 0.002284( 43) 0 10 H 9 -0.000062( 9) 8 0.000351( 27) 5 0.000522( 44) 0 11 H 9 -0.000347( 10) 8 0.000186( 28) 5 0.000546( 45) 0 12 H 8 -0.000019( 11) 5 0.000039( 29) 6 -0.000002( 46) 0 13 H 4 0.000010( 12) 5 0.000025( 30) 6 0.000024( 47) 0 14 H 3 0.000003( 13) 4 0.000005( 31) 5 0.000011( 48) 0 15 H 2 -0.000008( 14) 1 -0.000011( 32) 6 0.000010( 49) 0 16 H 1 -0.000011( 15) 2 0.000034( 33) 3 -0.000010( 50) 0 17 H 9 -0.000352( 16) 2 -0.000814( 34) 3 0.000784( 51) 0 18 B 8 0.000038( 17) 2 -0.000960( 35) 3 -0.003147( 52) 0 19 H 18 0.000024( 18) 1 0.000014( 36) 2 -0.000102( 53) 0 20 H 18 0.000072( 19) 19 -0.000185( 37) 1 -0.000176( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004347885 RMS 0.001121341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt173 Step number 1 out of a maximum of 20 Point Number: 173 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 6.77229 # OF POINTS ALONG THE PATH = 173 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302012 -0.112190 -0.267558 2 6 0 -2.317222 -0.112331 1.122442 3 6 0 -1.111523 -0.064066 1.815774 4 6 0 0.094415 -0.012958 1.125965 5 6 0 0.127148 -0.014277 -0.272141 6 6 0 -1.091984 -0.066316 -0.953692 7 1 0 -1.093387 -0.073301 -2.038817 8 6 0 1.424119 0.058686 -1.047165 9 6 0 2.534553 -0.919372 -0.519298 10 1 0 3.249144 -1.151536 -1.309024 11 1 0 2.072480 -1.848013 -0.178344 12 1 0 1.225524 -0.220938 -2.084626 13 1 0 1.021119 0.032549 1.686818 14 1 0 -1.109337 -0.064427 2.899770 15 1 0 -3.256825 -0.151233 1.660451 16 1 0 -3.232721 -0.152138 -0.821754 17 1 0 3.097585 -0.515170 0.328927 18 5 0 2.226850 1.390964 -0.946337 19 1 0 2.159820 2.061112 0.037239 20 1 0 3.004737 1.686543 -1.801357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390083 0.000000 3 C 2.399969 1.391671 0.000000 4 C 2.773917 2.413686 1.390228 0.000000 5 C 2.431137 2.815922 2.428203 1.398490 0.000000 6 C 1.391781 2.411153 2.769536 2.394862 1.397677 7 H 2.144678 3.390111 3.854644 3.380881 2.148099 8 C 3.810648 4.328287 3.826351 2.548674 1.512653 9 C 4.909916 5.185204 4.413386 3.079407 2.583773 10 H 5.742841 6.162499 5.473789 4.144616 3.480710 11 H 4.707146 4.896337 4.158947 2.996897 2.675014 12 H 3.969517 4.779971 4.549671 3.410360 2.129375 13 H 3.857945 3.388809 2.138720 1.084162 2.153810 14 H 3.384778 2.149459 1.083999 2.144307 3.404766 15 H 2.151839 1.083430 2.152683 3.396410 3.899351 16 H 1.083950 2.149331 3.385822 3.857825 3.407316 17 H 5.447369 5.487447 4.486735 3.147462 3.071754 18 B 4.819835 5.214243 4.570678 3.288269 2.614956 19 H 4.972333 5.093665 4.287336 3.122978 2.921424 20 H 5.809437 6.333071 5.752552 4.464022 3.675841 6 7 8 9 10 6 C 0.000000 7 H 1.085148 0.000000 8 C 2.520939 2.708990 0.000000 9 C 3.750756 4.023272 1.571084 0.000000 10 H 4.488803 4.533515 2.205431 1.090049 0.000000 11 H 3.713413 4.078440 2.193336 1.091849 1.774276 12 H 2.583362 2.324057 1.092682 2.156761 2.358519 13 H 3.383382 4.285171 2.763649 2.839645 3.916787 14 H 3.853502 4.938621 4.691679 5.069407 6.155657 15 H 3.395216 4.286154 5.411699 6.235495 7.221220 16 H 2.146516 2.462561 4.667056 5.825940 6.576534 17 H 4.404437 4.833808 2.241301 1.095386 1.763750 18 B 3.624690 3.789664 1.558688 2.369535 2.764223 19 H 4.010252 4.410111 2.393095 3.055069 3.649679 20 H 4.535876 4.466324 2.391041 2.942030 2.890816 11 12 13 14 15 11 H 0.000000 12 H 2.645491 0.000000 13 H 2.849685 3.785476 0.000000 14 H 4.772832 5.506385 2.453467 0.000000 15 H 5.887420 5.841396 4.281971 2.480958 0.000000 16 H 5.606704 4.634169 4.941882 4.285580 2.482322 17 H 1.756312 3.068619 2.540782 4.950817 6.502609 18 B 3.332359 2.212822 3.198841 5.295361 6.264535 19 H 3.916040 3.253149 2.851810 4.837292 6.072012 20 H 3.999545 2.623800 4.340254 6.487842 7.387062 16 17 18 19 20 16 H 0.000000 17 H 6.444271 0.000000 18 B 5.674822 2.453126 0.000000 19 H 5.892016 2.757121 1.192064 0.000000 20 H 6.576188 3.065008 1.193119 2.057820 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5838211 1.0957923 0.9773001 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3345683363 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.13D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000067 -0.000036 -0.000030 Rot= 1.000000 -0.000040 0.000010 0.000006 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400870561 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17440217D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.25D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-02 6.38D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.52D-04 4.17D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.10D-06 1.39D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.48D-09 5.78D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.90D-12 2.13D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.32D-15 6.91D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 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 0.000179341 -0.000028907 -0.000043088 2 6 0.000085818 -0.000020610 -0.000046744 3 6 0.000036823 0.000064717 0.000034104 4 6 0.000076901 0.000120285 0.000116252 5 6 0.000180853 0.000069260 0.000119172 6 6 0.000228743 0.000021452 0.000037643 7 1 0.000025145 0.000000218 0.000003131 8 6 0.000306982 -0.000031899 0.000222819 9 6 -0.000402330 -0.000709620 0.000102612 10 1 0.000188600 0.000249433 0.000148788 11 1 -0.000029905 -0.000187805 -0.000431521 12 1 0.000021351 -0.000000434 0.000015738 13 1 0.000001894 0.000014308 0.000015913 14 1 -0.000002972 0.000006714 0.000002865 15 1 0.000004350 -0.000005632 -0.000009189 16 1 0.000018386 -0.000005800 -0.000008923 17 1 -0.000328376 -0.000272669 0.000262339 18 5 -0.000443932 0.000549912 -0.000404864 19 1 -0.000052061 0.000084713 -0.000060934 20 1 -0.000095613 0.000082363 -0.000076115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709620 RMS 0.000196073 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000240( 1) 3 C 2 -0.000496( 2) 1 -0.002517( 20) 4 C 3 -0.000277( 3) 2 -0.002666( 21) 1 -0.004346( 38) 0 5 C 4 0.000396( 4) 3 -0.001454( 22) 2 -0.002305( 39) 0 6 C 1 -0.000034( 5) 2 -0.000851( 23) 3 -0.002334( 40) 0 7 H 6 -0.000003( 6) 1 0.000051( 24) 2 0.000001( 41) 0 8 C 5 -0.000574( 7) 6 -0.000791( 25) 1 0.000047( 42) 0 9 C 8 -0.000121( 8) 5 -0.001398( 26) 6 0.002275( 43) 0 10 H 9 -0.000065( 9) 8 0.000354( 27) 5 0.000517( 44) 0 11 H 9 -0.000347( 10) 8 0.000190( 28) 5 0.000537( 45) 0 12 H 8 -0.000019( 11) 5 0.000039( 29) 6 -0.000000( 46) 0 13 H 4 0.000010( 12) 5 0.000026( 30) 6 0.000025( 47) 0 14 H 3 0.000003( 13) 4 0.000006( 31) 5 0.000012( 48) 0 15 H 2 -0.000008( 14) 1 -0.000012( 32) 6 0.000010( 49) 0 16 H 1 -0.000011( 15) 2 0.000035( 33) 3 -0.000010( 50) 0 17 H 9 -0.000354( 16) 2 -0.000804( 34) 3 0.000771( 51) 0 18 B 8 0.000035( 17) 2 -0.000963( 35) 3 -0.003136( 52) 0 19 H 18 0.000024( 18) 1 0.000019( 36) 2 -0.000095( 53) 0 20 H 18 0.000073( 19) 19 -0.000189( 37) 1 -0.000181( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004346201 RMS 0.001119148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt174 Step number 1 out of a maximum of 20 Point Number: 174 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 6.81144 # OF POINTS ALONG THE PATH = 174 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301657 -0.112247 -0.267644 2 6 0 -2.317053 -0.112370 1.122349 3 6 0 -1.111452 -0.063936 1.815842 4 6 0 0.094565 -0.012720 1.126196 5 6 0 0.127506 -0.014143 -0.271904 6 6 0 -1.091531 -0.066276 -0.953617 7 1 0 -1.092792 -0.073299 -2.038743 8 6 0 1.424724 0.058623 -1.046726 9 6 0 2.533737 -0.920737 -0.519121 10 1 0 3.253884 -1.145784 -1.305943 11 1 0 2.071473 -1.852962 -0.188266 12 1 0 1.226020 -0.220942 -2.084258 13 1 0 1.021164 0.032889 1.687195 14 1 0 -1.109411 -0.064266 2.899838 15 1 0 -3.256725 -0.151363 1.660233 16 1 0 -3.232288 -0.152273 -0.821966 17 1 0 3.090169 -0.521324 0.335526 18 5 0 2.225893 1.392144 -0.947204 19 1 0 2.158623 2.063086 0.035828 20 1 0 3.002473 1.688494 -1.803165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390078 0.000000 3 C 2.399966 1.391673 0.000000 4 C 2.773911 2.413680 1.390220 0.000000 5 C 2.431147 2.815929 2.428204 1.398489 0.000000 6 C 1.391790 2.411154 2.769531 2.394852 1.397677 7 H 2.144682 3.390109 3.854641 3.380877 2.148103 8 C 3.810785 4.328397 3.826422 2.548726 1.512753 9 C 4.908965 5.184404 4.412886 3.079143 2.583211 10 H 5.745459 6.164405 5.474678 4.144929 3.481967 11 H 4.707511 4.899646 4.165101 3.003742 2.677174 12 H 3.969434 4.779904 4.549638 3.410361 2.129349 13 H 3.857927 3.388782 2.138686 1.084151 2.153812 14 H 3.384775 2.149461 1.083999 2.144299 3.404764 15 H 2.151835 1.083430 2.152685 3.396404 3.899358 16 H 1.083950 2.149327 3.385820 3.857819 3.407325 17 H 5.440860 5.479452 4.478187 3.139663 3.066526 18 B 4.819098 5.213922 4.570828 3.288646 2.614748 19 H 4.971747 5.093605 4.287897 3.123813 2.921475 20 H 5.808123 6.332385 5.752617 4.464439 3.675483 6 7 8 9 10 6 C 0.000000 7 H 1.085149 0.000000 8 C 2.521072 2.709131 0.000000 9 C 3.749861 4.022327 1.570803 0.000000 10 H 4.491336 4.536609 2.205361 1.090113 0.000000 11 H 3.712493 4.074806 2.193034 1.091878 1.774091 12 H 2.583275 2.323954 1.092754 2.156267 2.360792 13 H 3.383372 4.285172 2.763666 2.839914 3.915762 14 H 3.853497 4.938617 4.691728 5.069058 6.156023 15 H 3.395220 4.286154 5.411809 6.234658 7.223233 16 H 2.146525 2.462564 4.667200 5.824886 6.579645 17 H 4.399497 4.830636 2.240685 1.095249 1.763852 18 B 3.623856 3.788489 1.558863 2.372223 2.761618 19 H 4.009574 4.409046 2.393408 3.058084 3.646477 20 H 4.534514 4.464371 2.391228 2.945602 2.888524 11 12 13 14 15 11 H 0.000000 12 H 2.640656 0.000000 13 H 2.859535 3.785533 0.000000 14 H 4.780569 5.506360 2.453424 0.000000 15 H 5.890846 5.841323 4.281939 2.480960 0.000000 16 H 5.605693 4.634070 4.941865 4.285578 2.482320 17 H 1.756520 3.069305 2.532774 4.941768 6.494211 18 B 3.336247 2.212393 3.199845 5.295764 6.264203 19 H 3.923423 3.252891 2.853511 4.838204 6.071941 20 H 4.002072 2.623118 4.341570 6.488297 7.386322 16 17 18 19 20 16 H 0.000000 17 H 6.438125 0.000000 18 B 5.673857 2.460432 0.000000 19 H 5.891141 2.763471 1.192074 0.000000 20 H 6.574452 3.076522 1.193134 2.057741 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5816553 1.0959087 0.9775630 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3299424000 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.14D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000067 -0.000035 -0.000030 Rot= 1.000000 -0.000040 0.000010 0.000006 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400904787 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17460154D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.24D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-02 6.39D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.52D-04 4.19D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.09D-06 1.39D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.48D-09 5.71D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.88D-12 2.14D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.31D-15 6.90D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 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 0.000179849 -0.000028760 -0.000044321 2 6 0.000084431 -0.000019436 -0.000048060 3 6 0.000034433 0.000066417 0.000034414 4 6 0.000075433 0.000121114 0.000118276 5 6 0.000181212 0.000066664 0.000121127 6 6 0.000230079 0.000019448 0.000038199 7 1 0.000025402 -0.000000029 0.000003182 8 6 0.000305696 -0.000032198 0.000223317 9 6 -0.000399602 -0.000706875 0.000096554 10 1 0.000186232 0.000247122 0.000151510 11 1 -0.000026415 -0.000183275 -0.000430118 12 1 0.000021057 0.000000303 0.000015659 13 1 0.000001643 0.000014684 0.000016275 14 1 -0.000003301 0.000007039 0.000002889 15 1 0.000004170 -0.000005440 -0.000009407 16 1 0.000018493 -0.000005745 -0.000009134 17 1 -0.000327601 -0.000273330 0.000256644 18 5 -0.000443146 0.000545979 -0.000400324 19 1 -0.000050030 0.000082922 -0.000059437 20 1 -0.000098036 0.000083396 -0.000077243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706875 RMS 0.000195124 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000251( 1) 3 C 2 -0.000496( 2) 1 -0.002530( 20) 4 C 3 -0.000266( 3) 2 -0.002650( 21) 1 -0.004339( 38) 0 5 C 4 0.000407( 4) 3 -0.001428( 22) 2 -0.002303( 39) 0 6 C 1 -0.000043( 5) 2 -0.000871( 23) 3 -0.002313( 40) 0 7 H 6 -0.000003( 6) 1 0.000052( 24) 2 0.000000( 41) 0 8 C 5 -0.000569( 7) 6 -0.000822( 25) 1 0.000042( 42) 0 9 C 8 -0.000121( 8) 5 -0.001371( 26) 6 0.002263( 43) 0 10 H 9 -0.000067( 9) 8 0.000356( 27) 5 0.000511( 44) 0 11 H 9 -0.000347( 10) 8 0.000194( 28) 5 0.000527( 45) 0 12 H 8 -0.000019( 11) 5 0.000038( 29) 6 0.000001( 46) 0 13 H 4 0.000010( 12) 5 0.000027( 30) 6 0.000026( 47) 0 14 H 3 0.000003( 13) 4 0.000007( 31) 5 0.000013( 48) 0 15 H 2 -0.000008( 14) 1 -0.000012( 32) 6 0.000010( 49) 0 16 H 1 -0.000011( 15) 2 0.000035( 33) 3 -0.000010( 50) 0 17 H 9 -0.000355( 16) 2 -0.000793( 34) 3 0.000758( 51) 0 18 B 8 0.000033( 17) 2 -0.000965( 35) 3 -0.003120( 52) 0 19 H 18 0.000023( 18) 1 0.000023( 36) 2 -0.000086( 53) 0 20 H 18 0.000074( 19) 19 -0.000192( 37) 1 -0.000185( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004338747 RMS 0.001115423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt175 Step number 1 out of a maximum of 20 Point Number: 175 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 6.85058 # OF POINTS ALONG THE PATH = 175 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301300 -0.112304 -0.267733 2 6 0 -2.316887 -0.112408 1.122252 3 6 0 -1.111386 -0.063803 1.815910 4 6 0 0.094714 -0.012478 1.126433 5 6 0 0.127866 -0.014014 -0.271661 6 6 0 -1.091073 -0.066239 -0.953541 7 1 0 -1.092189 -0.073303 -2.038667 8 6 0 1.425330 0.058560 -1.046284 9 6 0 2.532922 -0.922104 -0.518956 10 1 0 3.258598 -1.140052 -1.302781 11 1 0 2.070542 -1.857834 -0.198217 12 1 0 1.226512 -0.220930 -2.083890 13 1 0 1.021203 0.033240 1.687583 14 1 0 -1.109493 -0.064096 2.899907 15 1 0 -3.256628 -0.151490 1.660008 16 1 0 -3.231850 -0.152409 -0.822185 17 1 0 3.082728 -0.527529 0.342031 18 5 0 2.224933 1.393321 -0.948066 19 1 0 2.157467 2.065027 0.034445 20 1 0 3.000140 1.690481 -1.805009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390073 0.000000 3 C 2.399962 1.391674 0.000000 4 C 2.773905 2.413674 1.390212 0.000000 5 C 2.431157 2.815936 2.428205 1.398488 0.000000 6 C 1.391799 2.411155 2.769527 2.394843 1.397676 7 H 2.144685 3.390107 3.854637 3.380872 2.148106 8 C 3.810919 4.328506 3.826494 2.548781 1.512852 9 C 4.908013 5.183611 4.412399 3.078893 2.582649 10 H 5.748047 6.166268 5.475519 4.145198 3.483195 11 H 4.707941 4.903028 4.171322 3.010637 2.679376 12 H 3.969343 4.779833 4.549604 3.410366 2.129322 13 H 3.857910 3.388754 2.138649 1.084141 2.153815 14 H 3.384771 2.149464 1.083998 2.144292 3.404763 15 H 2.151830 1.083431 2.152686 3.396398 3.899365 16 H 1.083950 2.149323 3.385818 3.857813 3.407333 17 H 5.434333 5.471463 4.469671 3.131899 3.061294 18 B 4.818355 5.213595 4.570974 3.289020 2.614537 19 H 4.971186 5.093564 4.288466 3.124647 2.921539 20 H 5.806765 6.331670 5.752671 4.464855 3.675108 6 7 8 9 10 6 C 0.000000 7 H 1.085150 0.000000 8 C 2.521202 2.709264 0.000000 9 C 3.748961 4.021370 1.570521 0.000000 10 H 4.493848 4.539694 2.205296 1.090178 0.000000 11 H 3.711622 4.071201 2.192733 1.091906 1.773908 12 H 2.583180 2.323836 1.092827 2.155776 2.363110 13 H 3.383362 4.285174 2.763691 2.840210 3.914693 14 H 3.853492 4.938613 4.691779 5.068726 6.156336 15 H 3.395223 4.286153 5.411919 6.233829 7.225202 16 H 2.146534 2.462567 4.667339 5.823828 6.582729 17 H 4.394531 4.827419 2.240063 1.095114 1.763950 18 B 3.623015 3.787307 1.559038 2.374908 2.759033 19 H 4.008918 4.408005 2.393723 3.061074 3.643239 20 H 4.533110 4.462363 2.391414 2.949209 2.886339 11 12 13 14 15 11 H 0.000000 12 H 2.635831 0.000000 13 H 2.869410 3.785600 0.000000 14 H 4.788370 5.506337 2.453378 0.000000 15 H 5.894349 5.841245 4.281906 2.480963 0.000000 16 H 5.604745 4.633960 4.941847 4.285577 2.482317 17 H 1.756730 3.069956 2.524848 4.932769 6.485823 18 B 3.340078 2.211955 3.200849 5.296164 6.263865 19 H 3.930716 3.252632 2.855192 4.839118 6.071889 20 H 4.004557 2.622408 4.342908 6.488749 7.385550 16 17 18 19 20 16 H 0.000000 17 H 6.431952 0.000000 18 B 5.672883 2.467758 0.000000 19 H 5.890295 2.769849 1.192085 0.000000 20 H 6.572662 3.088070 1.193148 2.057662 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5794897 1.0960249 0.9778262 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3253915223 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.15D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000067 -0.000034 -0.000031 Rot= 1.000000 -0.000040 0.000010 0.000006 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400938798 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17469672D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.24D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-02 6.40D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.53D-04 4.20D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.09D-06 1.40D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.47D-09 5.64D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.87D-12 2.15D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.31D-15 6.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 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 0.000180095 -0.000028743 -0.000045493 2 6 0.000082915 -0.000018253 -0.000049312 3 6 0.000031974 0.000068225 0.000034681 4 6 0.000073853 0.000122001 0.000120157 5 6 0.000181290 0.000064018 0.000122925 6 6 0.000231080 0.000017291 0.000038722 7 1 0.000025625 -0.000000298 0.000003232 8 6 0.000303837 -0.000032417 0.000223367 9 6 -0.000396143 -0.000703158 0.000089992 10 1 0.000183550 0.000244427 0.000153929 11 1 -0.000022898 -0.000178470 -0.000428058 12 1 0.000020708 0.000001054 0.000015550 13 1 0.000001390 0.000015072 0.000016610 14 1 -0.000003630 0.000007382 0.000002910 15 1 0.000003984 -0.000005246 -0.000009612 16 1 0.000018575 -0.000005709 -0.000009332 17 1 -0.000326285 -0.000273574 0.000250530 18 5 -0.000441701 0.000541134 -0.000394823 19 1 -0.000047912 0.000080965 -0.000057788 20 1 -0.000100306 0.000084299 -0.000078188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703158 RMS 0.000193874 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000261( 1) 3 C 2 -0.000495( 2) 1 -0.002540( 20) 4 C 3 -0.000254( 3) 2 -0.002630( 21) 1 -0.004325( 38) 0 5 C 4 0.000418( 4) 3 -0.001400( 22) 2 -0.002299( 39) 0 6 C 1 -0.000052( 5) 2 -0.000890( 23) 3 -0.002289( 40) 0 7 H 6 -0.000003( 6) 1 0.000052( 24) 2 -0.000000( 41) 0 8 C 5 -0.000564( 7) 6 -0.000853( 25) 1 0.000038( 42) 0 9 C 8 -0.000121( 8) 5 -0.001342( 26) 6 0.002248( 43) 0 10 H 9 -0.000069( 9) 8 0.000358( 27) 5 0.000505( 44) 0 11 H 9 -0.000346( 10) 8 0.000198( 28) 5 0.000517( 45) 0 12 H 8 -0.000018( 11) 5 0.000037( 29) 6 0.000002( 46) 0 13 H 4 0.000010( 12) 5 0.000028( 30) 6 0.000026( 47) 0 14 H 3 0.000003( 13) 4 0.000007( 31) 5 0.000013( 48) 0 15 H 2 -0.000008( 14) 1 -0.000013( 32) 6 0.000009( 49) 0 16 H 1 -0.000011( 15) 2 0.000036( 33) 3 -0.000010( 50) 0 17 H 9 -0.000356( 16) 2 -0.000780( 34) 3 0.000743( 51) 0 18 B 8 0.000030( 17) 2 -0.000967( 35) 3 -0.003097( 52) 0 19 H 18 0.000022( 18) 1 0.000028( 36) 2 -0.000078( 53) 0 20 H 18 0.000074( 19) 19 -0.000195( 37) 1 -0.000189( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004325413 RMS 0.001110141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt176 Step number 1 out of a maximum of 20 Point Number: 176 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 6.88973 # OF POINTS ALONG THE PATH = 176 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300939 -0.112362 -0.267826 2 6 0 -2.316723 -0.112443 1.122152 3 6 0 -1.111325 -0.063664 1.815980 4 6 0 0.094860 -0.012233 1.126676 5 6 0 0.128229 -0.013888 -0.271413 6 6 0 -1.090609 -0.066207 -0.953463 7 1 0 -1.091576 -0.073313 -2.038589 8 6 0 1.425937 0.058495 -1.045838 9 6 0 2.532108 -0.923474 -0.518802 10 1 0 3.263284 -1.134339 -1.299538 11 1 0 2.069689 -1.862628 -0.208197 12 1 0 1.227000 -0.220899 -2.083522 13 1 0 1.021236 0.033603 1.687982 14 1 0 -1.109583 -0.063915 2.899977 15 1 0 -3.256536 -0.151612 1.659776 16 1 0 -3.231406 -0.152544 -0.822410 17 1 0 3.075261 -0.533787 0.348440 18 5 0 2.223969 1.394497 -0.948921 19 1 0 2.156354 2.066935 0.033091 20 1 0 2.997738 1.692505 -1.806890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390067 0.000000 3 C 2.399958 1.391675 0.000000 4 C 2.773899 2.413668 1.390204 0.000000 5 C 2.431166 2.815942 2.428205 1.398488 0.000000 6 C 1.391807 2.411155 2.769521 2.394833 1.397675 7 H 2.144689 3.390104 3.854632 3.380867 2.148108 8 C 3.811050 4.328614 3.826568 2.548839 1.512950 9 C 4.907060 5.182824 4.411925 3.078658 2.582089 10 H 5.750604 6.168089 5.476312 4.145424 3.484396 11 H 4.708437 4.906484 4.177608 3.017581 2.681622 12 H 3.969243 4.779757 4.549572 3.410374 2.129293 13 H 3.857892 3.388725 2.138611 1.084130 2.153821 14 H 3.384767 2.149466 1.083998 2.144283 3.404761 15 H 2.151826 1.083431 2.152688 3.396392 3.899371 16 H 1.083950 2.149320 3.385815 3.857806 3.407341 17 H 5.427791 5.463483 4.461187 3.124173 3.056061 18 B 4.817604 5.213261 4.571116 3.289392 2.614324 19 H 4.970648 5.093540 4.289040 3.125480 2.921615 20 H 5.805363 6.330925 5.752713 4.465270 3.674717 6 7 8 9 10 6 C 0.000000 7 H 1.085150 0.000000 8 C 2.521326 2.709391 0.000000 9 C 3.748055 4.020399 1.570237 0.000000 10 H 4.496338 4.542771 2.205235 1.090243 0.000000 11 H 3.710800 4.067625 2.192435 1.091933 1.773725 12 H 2.583075 2.323702 1.092898 2.155289 2.365472 13 H 3.383353 4.285176 2.763724 2.840533 3.913584 14 H 3.853487 4.938608 4.691833 5.068413 6.156598 15 H 3.395225 4.286151 5.412028 6.233007 7.227125 16 H 2.146542 2.462569 4.667473 5.822767 6.585786 17 H 4.389540 4.824155 2.239437 1.094980 1.764043 18 B 3.622168 3.786117 1.559214 2.377591 2.756468 19 H 4.008285 4.406991 2.394040 3.064037 3.639965 20 H 4.531664 4.460300 2.391599 2.952850 2.884261 11 12 13 14 15 11 H 0.000000 12 H 2.631016 0.000000 13 H 2.879312 3.785677 0.000000 14 H 4.796236 5.506317 2.453331 0.000000 15 H 5.897929 5.841162 4.281872 2.480966 0.000000 16 H 5.603861 4.633839 4.941830 4.285575 2.482314 17 H 1.756940 3.070572 2.517007 4.923824 6.477446 18 B 3.343851 2.211509 3.201852 5.296561 6.263521 19 H 3.937918 3.252374 2.856851 4.840031 6.071855 20 H 4.007002 2.621669 4.344266 6.489198 7.384746 16 17 18 19 20 16 H 0.000000 17 H 6.425752 0.000000 18 B 5.671901 2.475101 0.000000 19 H 5.889476 2.776255 1.192096 0.000000 20 H 6.570817 3.099651 1.193162 2.057585 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5773244 1.0961410 0.9780898 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3209162617 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.16D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000067 -0.000034 -0.000032 Rot= 1.000000 -0.000040 0.000010 0.000006 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.400972541 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17468572D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.24D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-02 6.41D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.53D-04 4.21D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.09D-06 1.41D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-09 5.57D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.86D-12 2.16D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.31D-15 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 341 with 63 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 0.000180068 -0.000028856 -0.000046597 2 6 0.000081273 -0.000017055 -0.000050493 3 6 0.000029452 0.000070138 0.000034905 4 6 0.000072161 0.000122937 0.000121877 5 6 0.000181074 0.000061327 0.000124552 6 6 0.000231727 0.000014975 0.000039205 7 1 0.000025810 -0.000000588 0.000003278 8 6 0.000301397 -0.000032550 0.000222960 9 6 -0.000391940 -0.000698458 0.000082938 10 1 0.000180543 0.000241331 0.000156019 11 1 -0.000019374 -0.000173393 -0.000425304 12 1 0.000020303 0.000001815 0.000015412 13 1 0.000001137 0.000015467 0.000016914 14 1 -0.000003957 0.000007744 0.000002927 15 1 0.000003792 -0.000005048 -0.000009803 16 1 0.000018629 -0.000005694 -0.000009517 17 1 -0.000324398 -0.000273380 0.000244001 18 5 -0.000439579 0.000535376 -0.000388346 19 1 -0.000045712 0.000078846 -0.000055987 20 1 -0.000102408 0.000085066 -0.000078939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698458 RMS 0.000192317 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000272( 1) 3 C 2 -0.000493( 2) 1 -0.002546( 20) 4 C 3 -0.000241( 3) 2 -0.002605( 21) 1 -0.004306( 38) 0 5 C 4 0.000429( 4) 3 -0.001369( 22) 2 -0.002291( 39) 0 6 C 1 -0.000062( 5) 2 -0.000909( 23) 3 -0.002263( 40) 0 7 H 6 -0.000004( 6) 1 0.000053( 24) 2 -0.000001( 41) 0 8 C 5 -0.000557( 7) 6 -0.000884( 25) 1 0.000033( 42) 0 9 C 8 -0.000121( 8) 5 -0.001309( 26) 6 0.002230( 43) 0 10 H 9 -0.000072( 9) 8 0.000359( 27) 5 0.000497( 44) 0 11 H 9 -0.000345( 10) 8 0.000201( 28) 5 0.000506( 45) 0 12 H 8 -0.000018( 11) 5 0.000036( 29) 6 0.000004( 46) 0 13 H 4 0.000010( 12) 5 0.000028( 30) 6 0.000027( 47) 0 14 H 3 0.000003( 13) 4 0.000008( 31) 5 0.000014( 48) 0 15 H 2 -0.000008( 14) 1 -0.000013( 32) 6 0.000009( 49) 0 16 H 1 -0.000011( 15) 2 0.000036( 33) 3 -0.000010( 50) 0 17 H 9 -0.000356( 16) 2 -0.000766( 34) 3 0.000727( 51) 0 18 B 8 0.000028( 17) 2 -0.000969( 35) 3 -0.003069( 52) 0 19 H 18 0.000021( 18) 1 0.000032( 36) 2 -0.000069( 53) 0 20 H 18 0.000075( 19) 19 -0.000197( 37) 1 -0.000193( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004306105 RMS 0.001103274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt177 Step number 1 out of a maximum of 20 Point Number: 177 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 6.92888 # OF POINTS ALONG THE PATH = 177 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300575 -0.112421 -0.267921 2 6 0 -2.316560 -0.112476 1.122049 3 6 0 -1.111268 -0.063521 1.816051 4 6 0 0.095004 -0.011984 1.126924 5 6 0 0.128595 -0.013767 -0.271159 6 6 0 -1.090140 -0.066179 -0.953383 7 1 0 -1.090952 -0.073331 -2.038510 8 6 0 1.426544 0.058430 -1.045389 9 6 0 2.531296 -0.924846 -0.518662 10 1 0 3.267942 -1.128646 -1.296217 11 1 0 2.068912 -1.867344 -0.218205 12 1 0 1.227481 -0.220849 -2.083155 13 1 0 1.021263 0.033979 1.688391 14 1 0 -1.109682 -0.063725 2.900048 15 1 0 -3.256447 -0.151731 1.659538 16 1 0 -3.230958 -0.152681 -0.822641 17 1 0 3.067771 -0.540098 0.354753 18 5 0 2.223001 1.395670 -0.949769 19 1 0 2.155283 2.068808 0.031770 20 1 0 2.995264 1.694564 -1.808805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390061 0.000000 3 C 2.399954 1.391677 0.000000 4 C 2.773893 2.413662 1.390196 0.000000 5 C 2.431175 2.815947 2.428206 1.398488 0.000000 6 C 1.391815 2.411155 2.769516 2.394824 1.397674 7 H 2.144692 3.390100 3.854627 3.380862 2.148109 8 C 3.811176 4.328721 3.826643 2.548901 1.513048 9 C 4.906107 5.182045 4.411467 3.078439 2.581529 10 H 5.753129 6.169869 5.477060 4.145610 3.485570 11 H 4.708997 4.910011 4.183960 3.024574 2.683911 12 H 3.969133 4.779677 4.549539 3.410386 2.129263 13 H 3.857875 3.388695 2.138572 1.084119 2.153827 14 H 3.384763 2.149468 1.083998 2.144275 3.404759 15 H 2.151821 1.083431 2.152689 3.396385 3.899377 16 H 1.083950 2.149316 3.385813 3.857800 3.407349 17 H 5.421234 5.455513 4.452739 3.116488 3.050827 18 B 4.816845 5.212922 4.571252 3.289759 2.614108 19 H 4.970135 5.093534 4.289620 3.126309 2.921703 20 H 5.803915 6.330148 5.752743 4.465682 3.674308 6 7 8 9 10 6 C 0.000000 7 H 1.085151 0.000000 8 C 2.521446 2.709509 0.000000 9 C 3.747145 4.019415 1.569952 0.000000 10 H 4.498806 4.545839 2.205179 1.090309 0.000000 11 H 3.710026 4.064079 2.192140 1.091959 1.773544 12 H 2.582959 2.323551 1.092969 2.154805 2.367879 13 H 3.383345 4.285179 2.763766 2.840885 3.912435 14 H 3.853481 4.938603 4.691890 5.068119 6.156808 15 H 3.395227 4.286150 5.412135 6.232193 7.229005 16 H 2.146550 2.462571 4.667602 5.821702 6.588815 17 H 4.384523 4.820846 2.238808 1.094847 1.764131 18 B 3.621315 3.784919 1.559390 2.380272 2.753924 19 H 4.007676 4.406003 2.394358 3.066973 3.636657 20 H 4.530176 4.458182 2.391782 2.956526 2.882294 11 12 13 14 15 11 H 0.000000 12 H 2.626212 0.000000 13 H 2.889240 3.785766 0.000000 14 H 4.804166 5.506299 2.453281 0.000000 15 H 5.901585 5.841074 4.281837 2.480969 0.000000 16 H 5.603038 4.633705 4.941812 4.285573 2.482311 17 H 1.757152 3.071153 2.509253 4.914934 6.469082 18 B 3.347565 2.211054 3.202853 5.296952 6.263169 19 H 3.945027 3.252115 2.858483 4.840941 6.071841 20 H 4.009405 2.620903 4.345642 6.489643 7.383909 16 17 18 19 20 16 H 0.000000 17 H 6.419528 0.000000 18 B 5.670910 2.482461 0.000000 19 H 5.888686 2.782686 1.192107 0.000000 20 H 6.568917 3.111263 1.193177 2.057509 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5751594 1.0962568 0.9783537 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3165163524 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.17D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000067 -0.000033 -0.000033 Rot= 1.000000 -0.000040 0.000010 0.000006 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401005963 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17456634D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.24D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-02 6.42D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.53D-04 4.22D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.09D-06 1.41D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-09 5.49D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.85D-12 2.17D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.30D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 341 with 63 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 0.000179757 -0.000029103 -0.000047626 2 6 0.000079506 -0.000015838 -0.000051592 3 6 0.000026881 0.000072154 0.000035083 4 6 0.000070360 0.000123914 0.000123413 5 6 0.000180549 0.000058597 0.000125987 6 6 0.000232001 0.000012501 0.000039639 7 1 0.000025956 -0.000000900 0.000003320 8 6 0.000298369 -0.000032595 0.000222091 9 6 -0.000386983 -0.000692767 0.000075413 10 1 0.000177205 0.000237820 0.000157754 11 1 -0.000015858 -0.000168050 -0.000421828 12 1 0.000019843 0.000002584 0.000015243 13 1 0.000000889 0.000015869 0.000017179 14 1 -0.000004279 0.000008124 0.000002940 15 1 0.000003595 -0.000004846 -0.000009978 16 1 0.000018655 -0.000005700 -0.000009687 17 1 -0.000321918 -0.000272732 0.000237063 18 5 -0.000436762 0.000528705 -0.000380884 19 1 -0.000043434 0.000076572 -0.000054042 20 1 -0.000104331 0.000085691 -0.000079488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692767 RMS 0.000190448 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000282( 1) 3 C 2 -0.000490( 2) 1 -0.002549( 20) 4 C 3 -0.000228( 3) 2 -0.002576( 21) 1 -0.004281( 38) 0 5 C 4 0.000440( 4) 3 -0.001335( 22) 2 -0.002280( 39) 0 6 C 1 -0.000072( 5) 2 -0.000927( 23) 3 -0.002233( 40) 0 7 H 6 -0.000004( 6) 1 0.000053( 24) 2 -0.000001( 41) 0 8 C 5 -0.000550( 7) 6 -0.000914( 25) 1 0.000029( 42) 0 9 C 8 -0.000120( 8) 5 -0.001273( 26) 6 0.002210( 43) 0 10 H 9 -0.000074( 9) 8 0.000359( 27) 5 0.000489( 44) 0 11 H 9 -0.000343( 10) 8 0.000204( 28) 5 0.000493( 45) 0 12 H 8 -0.000018( 11) 5 0.000036( 29) 6 0.000005( 46) 0 13 H 4 0.000010( 12) 5 0.000029( 30) 6 0.000028( 47) 0 14 H 3 0.000003( 13) 4 0.000009( 31) 5 0.000014( 48) 0 15 H 2 -0.000008( 14) 1 -0.000014( 32) 6 0.000009( 49) 0 16 H 1 -0.000011( 15) 2 0.000036( 33) 3 -0.000010( 50) 0 17 H 9 -0.000355( 16) 2 -0.000750( 34) 3 0.000710( 51) 0 18 B 8 0.000025( 17) 2 -0.000969( 35) 3 -0.003034( 52) 0 19 H 18 0.000021( 18) 1 0.000036( 36) 2 -0.000060( 53) 0 20 H 18 0.000075( 19) 19 -0.000200( 37) 1 -0.000197( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004280737 RMS 0.001094799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt178 Step number 1 out of a maximum of 20 Point Number: 178 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 6.96802 # OF POINTS ALONG THE PATH = 178 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300208 -0.112480 -0.268019 2 6 0 -2.316400 -0.112508 1.121942 3 6 0 -1.111216 -0.063371 1.816123 4 6 0 0.095146 -0.011729 1.127177 5 6 0 0.128964 -0.013651 -0.270900 6 6 0 -1.089666 -0.066156 -0.953302 7 1 0 -1.090319 -0.073357 -2.038429 8 6 0 1.427151 0.058364 -1.044937 9 6 0 2.530485 -0.926221 -0.518536 10 1 0 3.272572 -1.122975 -1.292818 11 1 0 2.068212 -1.871983 -0.228241 12 1 0 1.227957 -0.220781 -2.082789 13 1 0 1.021285 0.034369 1.688811 14 1 0 -1.109790 -0.063522 2.900120 15 1 0 -3.256362 -0.151847 1.659294 16 1 0 -3.230504 -0.152820 -0.822879 17 1 0 3.060259 -0.546461 0.360968 18 5 0 2.222029 1.396841 -0.950609 19 1 0 2.154257 2.070645 0.030482 20 1 0 2.992719 1.696661 -1.810754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390056 0.000000 3 C 2.399950 1.391678 0.000000 4 C 2.773887 2.413656 1.390188 0.000000 5 C 2.431184 2.815952 2.428206 1.398488 0.000000 6 C 1.391823 2.411153 2.769509 2.394814 1.397672 7 H 2.144694 3.390096 3.854621 3.380856 2.148110 8 C 3.811299 4.328826 3.826720 2.548967 1.513145 9 C 4.905154 5.181273 4.411023 3.078237 2.580971 10 H 5.755623 6.171606 5.477762 4.145755 3.486716 11 H 4.709621 4.913611 4.190378 3.031616 2.686243 12 H 3.969013 4.779590 4.549507 3.410402 2.129232 13 H 3.857858 3.388665 2.138532 1.084108 2.153836 14 H 3.384759 2.149470 1.083998 2.144267 3.404756 15 H 2.151817 1.083432 2.152691 3.396379 3.899382 16 H 1.083950 2.149312 3.385811 3.857794 3.407356 17 H 5.414663 5.447555 4.444328 3.108844 3.045593 18 B 4.816078 5.212575 4.571383 3.290121 2.613888 19 H 4.969648 5.093546 4.290204 3.127133 2.921802 20 H 5.802422 6.329339 5.752758 4.466091 3.673882 6 7 8 9 10 6 C 0.000000 7 H 1.085152 0.000000 8 C 2.521561 2.709618 0.000000 9 C 3.746229 4.018417 1.569667 0.000000 10 H 4.501251 4.548896 2.205127 1.090376 0.000000 11 H 3.709302 4.060561 2.191846 1.091985 1.773364 12 H 2.582833 2.323382 1.093040 2.154325 2.370329 13 H 3.383338 4.285183 2.763817 2.841267 3.911247 14 H 3.853475 4.938597 4.691951 5.067846 6.156969 15 H 3.395228 4.286147 5.412241 6.231388 7.230840 16 H 2.146557 2.462573 4.667725 5.820633 6.591816 17 H 4.379484 4.817492 2.238174 1.094717 1.764215 18 B 3.620454 3.783713 1.559567 2.382950 2.751403 19 H 4.007092 4.405044 2.394678 3.069882 3.633313 20 H 4.528644 4.456007 2.391965 2.960237 2.880439 11 12 13 14 15 11 H 0.000000 12 H 2.621420 0.000000 13 H 2.899194 3.785866 0.000000 14 H 4.812159 5.506284 2.453229 0.000000 15 H 5.905316 5.840980 4.281800 2.480972 0.000000 16 H 5.602277 4.633558 4.941794 4.285571 2.482308 17 H 1.757365 3.071701 2.501589 4.906102 6.460734 18 B 3.351220 2.210590 3.203850 5.297338 6.262811 19 H 3.952044 3.251857 2.860088 4.841848 6.071845 20 H 4.011767 2.620109 4.347036 6.490082 7.383037 16 17 18 19 20 16 H 0.000000 17 H 6.413279 0.000000 18 B 5.669910 2.489836 0.000000 19 H 5.887926 2.789141 1.192118 0.000000 20 H 6.566961 3.122905 1.193191 2.057433 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5729949 1.0963723 0.9786180 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3121907606 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.18D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000067 -0.000032 -0.000034 Rot= 1.000000 -0.000041 0.000010 0.000005 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401039008 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17433639D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.24D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-02 6.43D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.53D-04 4.23D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.09D-06 1.41D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.45D-09 5.41D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.84D-12 2.19D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.30D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 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 0.000179147 -0.000029486 -0.000048571 2 6 0.000077620 -0.000014597 -0.000052602 3 6 0.000024272 0.000074271 0.000035211 4 6 0.000068452 0.000124923 0.000124740 5 6 0.000179698 0.000055836 0.000127211 6 6 0.000231879 0.000009866 0.000040016 7 1 0.000026059 -0.000001235 0.000003358 8 6 0.000294751 -0.000032547 0.000220753 9 6 -0.000381268 -0.000686080 0.000067451 10 1 0.000173532 0.000233887 0.000159109 11 1 -0.000012369 -0.000162455 -0.000417609 12 1 0.000019329 0.000003357 0.000015045 13 1 0.000000649 0.000016274 0.000017398 14 1 -0.000004596 0.000008521 0.000002949 15 1 0.000003393 -0.000004639 -0.000010135 16 1 0.000018650 -0.000005727 -0.000009839 17 1 -0.000318826 -0.000271612 0.000229729 18 5 -0.000433232 0.000521126 -0.000372434 19 1 -0.000041083 0.000074151 -0.000051956 20 1 -0.000106058 0.000086166 -0.000079824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686080 RMS 0.000188265 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000292( 1) 3 C 2 -0.000487( 2) 1 -0.002548( 20) 4 C 3 -0.000213( 3) 2 -0.002542( 21) 1 -0.004249( 38) 0 5 C 4 0.000450( 4) 3 -0.001298( 22) 2 -0.002267( 39) 0 6 C 1 -0.000082( 5) 2 -0.000943( 23) 3 -0.002200( 40) 0 7 H 6 -0.000004( 6) 1 0.000053( 24) 2 -0.000002( 41) 0 8 C 5 -0.000542( 7) 6 -0.000944( 25) 1 0.000025( 42) 0 9 C 8 -0.000120( 8) 5 -0.001234( 26) 6 0.002186( 43) 0 10 H 9 -0.000075( 9) 8 0.000358( 27) 5 0.000480( 44) 0 11 H 9 -0.000341( 10) 8 0.000207( 28) 5 0.000480( 45) 0 12 H 8 -0.000018( 11) 5 0.000034( 29) 6 0.000007( 46) 0 13 H 4 0.000010( 12) 5 0.000030( 30) 6 0.000029( 47) 0 14 H 3 0.000003( 13) 4 0.000009( 31) 5 0.000015( 48) 0 15 H 2 -0.000008( 14) 1 -0.000014( 32) 6 0.000008( 49) 0 16 H 1 -0.000011( 15) 2 0.000037( 33) 3 -0.000010( 50) 0 17 H 9 -0.000354( 16) 2 -0.000734( 34) 3 0.000692( 51) 0 18 B 8 0.000023( 17) 2 -0.000970( 35) 3 -0.002993( 52) 0 19 H 18 0.000020( 18) 1 0.000041( 36) 2 -0.000051( 53) 0 20 H 18 0.000075( 19) 19 -0.000202( 37) 1 -0.000200( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004249230 RMS 0.001084694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt179 Step number 1 out of a maximum of 20 Point Number: 179 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 7.00717 # OF POINTS ALONG THE PATH = 179 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299838 -0.112542 -0.268121 2 6 0 -2.316241 -0.112537 1.121832 3 6 0 -1.111168 -0.063215 1.816196 4 6 0 0.095286 -0.011470 1.127437 5 6 0 0.129336 -0.013538 -0.270635 6 6 0 -1.089186 -0.066138 -0.953218 7 1 0 -1.089675 -0.073392 -2.038346 8 6 0 1.427758 0.058297 -1.044483 9 6 0 2.529677 -0.927600 -0.518424 10 1 0 3.277172 -1.117327 -1.289345 11 1 0 2.067589 -1.876543 -0.238305 12 1 0 1.228425 -0.220692 -2.082423 13 1 0 1.021301 0.034774 1.689242 14 1 0 -1.109908 -0.063307 2.900193 15 1 0 -3.256281 -0.151959 1.659042 16 1 0 -3.230045 -0.152962 -0.823124 17 1 0 3.052727 -0.552878 0.367083 18 5 0 2.221053 1.398008 -0.951440 19 1 0 2.153275 2.072444 0.029230 20 1 0 2.990101 1.698797 -1.812735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390050 0.000000 3 C 2.399947 1.391680 0.000000 4 C 2.773881 2.413650 1.390179 0.000000 5 C 2.431192 2.815956 2.428205 1.398488 0.000000 6 C 1.391830 2.411152 2.769503 2.394805 1.397670 7 H 2.144697 3.390092 3.854615 3.380850 2.148109 8 C 3.811417 4.328930 3.826799 2.549036 1.513242 9 C 4.904201 5.180510 4.410597 3.078053 2.580416 10 H 5.758084 6.173301 5.478419 4.145860 3.487835 11 H 4.710309 4.917282 4.196860 3.038705 2.688617 12 H 3.968883 4.779498 4.549475 3.410422 2.129198 13 H 3.857840 3.388633 2.138491 1.084097 2.153846 14 H 3.384755 2.149472 1.083998 2.144258 3.404754 15 H 2.151812 1.083432 2.152692 3.396372 3.899387 16 H 1.083949 2.149308 3.385808 3.857788 3.407362 17 H 5.408081 5.439611 4.435958 3.101245 3.040361 18 B 4.815303 5.212220 4.571507 3.290478 2.613664 19 H 4.969185 5.093574 4.290790 3.127951 2.921913 20 H 5.800882 6.328497 5.752759 4.466495 3.673437 6 7 8 9 10 6 C 0.000000 7 H 1.085152 0.000000 8 C 2.521670 2.709719 0.000000 9 C 3.745308 4.017405 1.569380 0.000000 10 H 4.503672 4.551940 2.205081 1.090443 0.000000 11 H 3.708625 4.057071 2.191555 1.092010 1.773185 12 H 2.582694 2.323194 1.093109 2.153849 2.372823 13 H 3.383332 4.285187 2.763876 2.841681 3.910022 14 H 3.853468 4.938591 4.692014 5.067595 6.157082 15 H 3.395228 4.286144 5.412345 6.230593 7.232630 16 H 2.146564 2.462575 4.667843 5.819561 6.594788 17 H 4.374421 4.814094 2.237538 1.094588 1.764294 18 B 3.619587 3.782500 1.559743 2.385624 2.748906 19 H 4.006532 4.404113 2.395000 3.072762 3.629935 20 H 4.527068 4.453776 2.392146 2.963982 2.878698 11 12 13 14 15 11 H 0.000000 12 H 2.616641 0.000000 13 H 2.909173 3.785976 0.000000 14 H 4.820216 5.506271 2.453176 0.000000 15 H 5.909121 5.840880 4.281762 2.480975 0.000000 16 H 5.601577 4.633397 4.941777 4.285569 2.482304 17 H 1.757578 3.072215 2.494019 4.897331 6.452402 18 B 3.354817 2.210118 3.204842 5.297718 6.262444 19 H 3.958967 3.251599 2.861661 4.842750 6.071867 20 H 4.014089 2.619288 4.348447 6.490514 7.382129 16 17 18 19 20 16 H 0.000000 17 H 6.407008 0.000000 18 B 5.668901 2.497227 0.000000 19 H 5.887196 2.795617 1.192129 0.000000 20 H 6.564948 3.134576 1.193205 2.057359 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5708308 1.0964875 0.9788827 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3079378087 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.20D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000067 -0.000032 -0.000034 Rot= 1.000000 -0.000041 0.000010 0.000005 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401071621 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17399343D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.24D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-02 6.44D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.53D-04 4.24D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.09D-06 1.42D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.45D-09 5.33D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.84D-12 2.20D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.31D-15 6.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 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 0.000178226 -0.000030007 -0.000049424 2 6 0.000075620 -0.000013327 -0.000053512 3 6 0.000021644 0.000076486 0.000035285 4 6 0.000066444 0.000125956 0.000125832 5 6 0.000178507 0.000053053 0.000128198 6 6 0.000231340 0.000007071 0.000040325 7 1 0.000026116 -0.000001592 0.000003390 8 6 0.000290543 -0.000032409 0.000218944 9 6 -0.000374794 -0.000678389 0.000059095 10 1 0.000169528 0.000229532 0.000160065 11 1 -0.000008923 -0.000156626 -0.000412637 12 1 0.000018764 0.000004131 0.000014817 13 1 0.000000420 0.000016680 0.000017567 14 1 -0.000004903 0.000008934 0.000002953 15 1 0.000003188 -0.000004426 -0.000010274 16 1 0.000018613 -0.000005777 -0.000009972 17 1 -0.000315117 -0.000270009 0.000222018 18 5 -0.000428972 0.000512644 -0.000362997 19 1 -0.000038669 0.000071591 -0.000049737 20 1 -0.000107574 0.000086485 -0.000079939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678389 RMS 0.000185768 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000302( 1) 3 C 2 -0.000482( 2) 1 -0.002542( 20) 4 C 3 -0.000199( 3) 2 -0.002504( 21) 1 -0.004212( 38) 0 5 C 4 0.000459( 4) 3 -0.001259( 22) 2 -0.002250( 39) 0 6 C 1 -0.000092( 5) 2 -0.000959( 23) 3 -0.002164( 40) 0 7 H 6 -0.000004( 6) 1 0.000053( 24) 2 -0.000003( 41) 0 8 C 5 -0.000533( 7) 6 -0.000972( 25) 1 0.000022( 42) 0 9 C 8 -0.000119( 8) 5 -0.001191( 26) 6 0.002160( 43) 0 10 H 9 -0.000077( 9) 8 0.000356( 27) 5 0.000470( 44) 0 11 H 9 -0.000338( 10) 8 0.000209( 28) 5 0.000467( 45) 0 12 H 8 -0.000017( 11) 5 0.000033( 29) 6 0.000008( 46) 0 13 H 4 0.000010( 12) 5 0.000030( 30) 6 0.000029( 47) 0 14 H 3 0.000003( 13) 4 0.000010( 31) 5 0.000016( 48) 0 15 H 2 -0.000008( 14) 1 -0.000015( 32) 6 0.000008( 49) 0 16 H 1 -0.000011( 15) 2 0.000037( 33) 3 -0.000010( 50) 0 17 H 9 -0.000352( 16) 2 -0.000715( 34) 3 0.000673( 51) 0 18 B 8 0.000020( 17) 2 -0.000969( 35) 3 -0.002946( 52) 0 19 H 18 0.000019( 18) 1 0.000045( 36) 2 -0.000042( 53) 0 20 H 18 0.000075( 19) 19 -0.000203( 37) 1 -0.000202( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004211508 RMS 0.001072937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt180 Step number 1 out of a maximum of 20 Point Number: 180 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 7.04631 # OF POINTS ALONG THE PATH = 180 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299465 -0.112606 -0.268225 2 6 0 -2.316084 -0.112563 1.121719 3 6 0 -1.111126 -0.063052 1.816270 4 6 0 0.095424 -0.011204 1.127703 5 6 0 0.129710 -0.013430 -0.270364 6 6 0 -1.088700 -0.066127 -0.953133 7 1 0 -1.089021 -0.073437 -2.038261 8 6 0 1.428365 0.058230 -1.044025 9 6 0 2.528870 -0.928982 -0.518329 10 1 0 3.281741 -1.111704 -1.285799 11 1 0 2.067043 -1.881026 -0.248394 12 1 0 1.228886 -0.220582 -2.082057 13 1 0 1.021311 0.035196 1.689683 14 1 0 -1.110034 -0.063078 2.900267 15 1 0 -3.256205 -0.152067 1.658783 16 1 0 -3.229580 -0.153107 -0.823375 17 1 0 3.045178 -0.559348 0.373097 18 5 0 2.220073 1.399173 -0.952260 19 1 0 2.152340 2.074205 0.028016 20 1 0 2.987408 1.700971 -1.814748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390044 0.000000 3 C 2.399943 1.391681 0.000000 4 C 2.773876 2.413644 1.390171 0.000000 5 C 2.431199 2.815960 2.428205 1.398489 0.000000 6 C 1.391837 2.411149 2.769496 2.394795 1.397667 7 H 2.144699 3.390087 3.854608 3.380844 2.148107 8 C 3.811530 4.329032 3.826880 2.549109 1.513338 9 C 4.903247 5.179756 4.410188 3.077889 2.579863 10 H 5.760513 6.174955 5.479031 4.145927 3.488927 11 H 4.711060 4.921023 4.203406 3.045843 2.691033 12 H 3.968741 4.779400 4.549442 3.410445 2.129162 13 H 3.857823 3.388602 2.138449 1.084086 2.153857 14 H 3.384751 2.149474 1.083998 2.144249 3.404752 15 H 2.151807 1.083432 2.152693 3.396366 3.899391 16 H 1.083949 2.149304 3.385806 3.857783 3.407368 17 H 5.401488 5.431683 4.427631 3.093694 3.035131 18 B 4.814519 5.211857 4.571624 3.290827 2.613436 19 H 4.968749 5.093620 4.291379 3.128761 2.922034 20 H 5.799295 6.327620 5.752743 4.466893 3.672973 6 7 8 9 10 6 C 0.000000 7 H 1.085152 0.000000 8 C 2.521774 2.709811 0.000000 9 C 3.744381 4.016377 1.569094 0.000000 10 H 4.506069 4.554971 2.205040 1.090510 0.000000 11 H 3.707995 4.053608 2.191267 1.092033 1.773008 12 H 2.582544 2.322986 1.093178 2.153378 2.375361 13 H 3.383325 4.285192 2.763943 2.842127 3.908761 14 H 3.853461 4.938584 4.692082 5.067368 6.157147 15 H 3.395227 4.286141 5.412448 6.229808 7.234376 16 H 2.146571 2.462577 4.667954 5.818486 6.597730 17 H 4.369337 4.810650 2.236900 1.094460 1.764369 18 B 3.618713 3.781281 1.559920 2.388296 2.746433 19 H 4.005998 4.403214 2.395322 3.075614 3.626524 20 H 4.525448 4.451489 2.392327 2.967762 2.877074 11 12 13 14 15 11 H 0.000000 12 H 2.611877 0.000000 13 H 2.919178 3.786097 0.000000 14 H 4.828335 5.506261 2.453122 0.000000 15 H 5.913001 5.840772 4.281724 2.480977 0.000000 16 H 5.600938 4.633222 4.941760 4.285567 2.482301 17 H 1.757791 3.072696 2.486547 4.888625 6.444089 18 B 3.358355 2.209639 3.205827 5.298090 6.262069 19 H 3.965795 3.251343 2.863201 4.843645 6.071907 20 H 4.016371 2.618439 4.349871 6.490938 7.381184 16 17 18 19 20 16 H 0.000000 17 H 6.400715 0.000000 18 B 5.667883 2.504631 0.000000 19 H 5.886497 2.802114 1.192140 0.000000 20 H 6.562878 3.146275 1.193219 2.057285 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5686670 1.0966024 0.9791479 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3037553772 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.21D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000068 -0.000031 -0.000035 Rot= 1.000000 -0.000041 0.000009 0.000005 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401103746 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17353499D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.24D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-02 6.45D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 4.26D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.42D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.45D-09 5.24D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.84D-12 2.21D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.31D-15 6.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 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 0.000176981 -0.000030671 -0.000050175 2 6 0.000073513 -0.000012025 -0.000054312 3 6 0.000019014 0.000078796 0.000035299 4 6 0.000064343 0.000127008 0.000126663 5 6 0.000176963 0.000050255 0.000128926 6 6 0.000230362 0.000004115 0.000040553 7 1 0.000026123 -0.000001971 0.000003416 8 6 0.000285746 -0.000032182 0.000216660 9 6 -0.000367566 -0.000669689 0.000050395 10 1 0.000165202 0.000224763 0.000160607 11 1 -0.000005534 -0.000150585 -0.000406914 12 1 0.000018151 0.000004901 0.000014560 13 1 0.000000204 0.000017086 0.000017681 14 1 -0.000005199 0.000009363 0.000002952 15 1 0.000002981 -0.000004206 -0.000010391 16 1 0.000018541 -0.000005849 -0.000010085 17 1 -0.000310793 -0.000267913 0.000213956 18 5 -0.000423968 0.000503264 -0.000352577 19 1 -0.000036199 0.000068900 -0.000047392 20 1 -0.000108864 0.000086638 -0.000079824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669689 RMS 0.000182956 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000311( 1) 3 C 2 -0.000477( 2) 1 -0.002532( 20) 4 C 3 -0.000184( 3) 2 -0.002461( 21) 1 -0.004167( 38) 0 5 C 4 0.000467( 4) 3 -0.001217( 22) 2 -0.002230( 39) 0 6 C 1 -0.000102( 5) 2 -0.000972( 23) 3 -0.002124( 40) 0 7 H 6 -0.000004( 6) 1 0.000053( 24) 2 -0.000003( 41) 0 8 C 5 -0.000523( 7) 6 -0.000999( 25) 1 0.000018( 42) 0 9 C 8 -0.000117( 8) 5 -0.001146( 26) 6 0.002130( 43) 0 10 H 9 -0.000079( 9) 8 0.000354( 27) 5 0.000459( 44) 0 11 H 9 -0.000334( 10) 8 0.000210( 28) 5 0.000452( 45) 0 12 H 8 -0.000017( 11) 5 0.000032( 29) 6 0.000009( 46) 0 13 H 4 0.000010( 12) 5 0.000031( 30) 6 0.000030( 47) 0 14 H 3 0.000003( 13) 4 0.000011( 31) 5 0.000017( 48) 0 15 H 2 -0.000008( 14) 1 -0.000015( 32) 6 0.000007( 49) 0 16 H 1 -0.000011( 15) 2 0.000037( 33) 3 -0.000010( 50) 0 17 H 9 -0.000350( 16) 2 -0.000696( 34) 3 0.000653( 51) 0 18 B 8 0.000018( 17) 2 -0.000968( 35) 3 -0.002893( 52) 0 19 H 18 0.000018( 18) 1 0.000048( 36) 2 -0.000032( 53) 0 20 H 18 0.000074( 19) 19 -0.000204( 37) 1 -0.000204( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004167483 RMS 0.001059505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt181 Step number 1 out of a maximum of 20 Point Number: 181 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 7.08546 # OF POINTS ALONG THE PATH = 181 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299087 -0.112672 -0.268334 2 6 0 -2.315929 -0.112588 1.121602 3 6 0 -1.111088 -0.062880 1.816345 4 6 0 0.095559 -0.010931 1.127974 5 6 0 0.130087 -0.013325 -0.270088 6 6 0 -1.088209 -0.066121 -0.953046 7 1 0 -1.088356 -0.073492 -2.038174 8 6 0 1.428972 0.058162 -1.043566 9 6 0 2.528066 -0.930368 -0.518251 10 1 0 3.286278 -1.106106 -1.282183 11 1 0 2.066572 -1.885431 -0.258509 12 1 0 1.229338 -0.220451 -2.081693 13 1 0 1.021316 0.035635 1.690134 14 1 0 -1.110171 -0.062834 2.900342 15 1 0 -3.256132 -0.152172 1.658517 16 1 0 -3.229109 -0.153257 -0.823633 17 1 0 3.037612 -0.565873 0.379008 18 5 0 2.219088 1.400336 -0.953069 19 1 0 2.151453 2.075926 0.026842 20 1 0 2.984641 1.703184 -1.816791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390038 0.000000 3 C 2.399939 1.391683 0.000000 4 C 2.773870 2.413638 1.390162 0.000000 5 C 2.431206 2.815963 2.428204 1.398490 0.000000 6 C 1.391842 2.411145 2.769488 2.394786 1.397664 7 H 2.144701 3.390081 3.854601 3.380838 2.148104 8 C 3.811639 4.329132 3.826963 2.549186 1.513433 9 C 4.902295 5.179012 4.409798 3.077744 2.579313 10 H 5.762908 6.176567 5.479601 4.145956 3.489993 11 H 4.711874 4.924835 4.210016 3.053028 2.693490 12 H 3.968587 4.779295 4.549410 3.410472 2.129124 13 H 3.857806 3.388570 2.138407 1.084075 2.153870 14 H 3.384747 2.149476 1.083997 2.144240 3.404749 15 H 2.151801 1.083432 2.152695 3.396359 3.899394 16 H 1.083949 2.149300 3.385804 3.857777 3.407373 17 H 5.394886 5.423773 4.419349 3.086193 3.029907 18 B 4.813727 5.211485 4.571732 3.291168 2.613203 19 H 4.968340 5.093681 4.291968 3.129563 2.922167 20 H 5.797659 6.326708 5.752709 4.467284 3.672489 6 7 8 9 10 6 C 0.000000 7 H 1.085153 0.000000 8 C 2.521872 2.709893 0.000000 9 C 3.743449 4.015334 1.568807 0.000000 10 H 4.508440 4.557986 2.205005 1.090578 0.000000 11 H 3.707413 4.050173 2.190982 1.092056 1.772832 12 H 2.582380 2.322757 1.093247 2.152911 2.377941 13 H 3.383320 4.285196 2.764019 2.842608 3.907466 14 H 3.853453 4.938576 4.692152 5.067165 6.157166 15 H 3.395226 4.286137 5.412549 6.229033 7.236078 16 H 2.146577 2.462579 4.668060 5.817407 6.600640 17 H 4.364232 4.807163 2.236260 1.094335 1.764438 18 B 3.617832 3.780054 1.560097 2.390965 2.743986 19 H 4.005491 4.402346 2.395646 3.078436 3.623079 20 H 4.523782 4.449146 2.392506 2.971576 2.875570 11 12 13 14 15 11 H 0.000000 12 H 2.607128 0.000000 13 H 2.929209 3.786229 0.000000 14 H 4.836517 5.506253 2.453067 0.000000 15 H 5.916955 5.840657 4.281686 2.480980 0.000000 16 H 5.600360 4.633032 4.941743 4.285566 2.482298 17 H 1.758004 3.073145 2.479175 4.879987 6.435798 18 B 3.361835 2.209151 3.206803 5.298453 6.261685 19 H 3.972528 3.251087 2.864704 4.844531 6.071964 20 H 4.018613 2.617563 4.351308 6.491352 7.380201 16 17 18 19 20 16 H 0.000000 17 H 6.394403 0.000000 18 B 5.666856 2.512048 0.000000 19 H 5.885831 2.808629 1.192150 0.000000 20 H 6.560749 3.157999 1.193233 2.057212 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5665034 1.0967168 0.9794137 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2996411927 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.22D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000068 -0.000030 -0.000036 Rot= 1.000000 -0.000041 0.000009 0.000005 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401135329 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17309798D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.24D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-02 6.45D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 4.27D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.42D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.44D-09 5.15D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.83D-12 2.22D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.32D-15 6.81D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 341 with 63 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 0.000175400 -0.000031478 -0.000050814 2 6 0.000071310 -0.000010686 -0.000054990 3 6 0.000016401 0.000081200 0.000035246 4 6 0.000062157 0.000128074 0.000127203 5 6 0.000175053 0.000047449 0.000129368 6 6 0.000228922 0.000000998 0.000040690 7 1 0.000026078 -0.000002373 0.000003434 8 6 0.000280368 -0.000031871 0.000213895 9 6 -0.000359594 -0.000659973 0.000041405 10 1 0.000160570 0.000219598 0.000160724 11 1 -0.000002217 -0.000144358 -0.000400454 12 1 0.000017493 0.000005663 0.000014273 13 1 0.000000004 0.000017490 0.000017737 14 1 -0.000005480 0.000009807 0.000002945 15 1 0.000002773 -0.000003980 -0.000010484 16 1 0.000018434 -0.000005944 -0.000010174 17 1 -0.000305868 -0.000265318 0.000205573 18 5 -0.000418206 0.000492994 -0.000341184 19 1 -0.000033683 0.000066085 -0.000044927 20 1 -0.000109912 0.000086621 -0.000079468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659973 RMS 0.000179833 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000320( 1) 3 C 2 -0.000470( 2) 1 -0.002517( 20) 4 C 3 -0.000168( 3) 2 -0.002413( 21) 1 -0.004117( 38) 0 5 C 4 0.000475( 4) 3 -0.001174( 22) 2 -0.002207( 39) 0 6 C 1 -0.000112( 5) 2 -0.000984( 23) 3 -0.002082( 40) 0 7 H 6 -0.000004( 6) 1 0.000053( 24) 2 -0.000004( 41) 0 8 C 5 -0.000512( 7) 6 -0.001025( 25) 1 0.000014( 42) 0 9 C 8 -0.000116( 8) 5 -0.001099( 26) 6 0.002098( 43) 0 10 H 9 -0.000080( 9) 8 0.000351( 27) 5 0.000447( 44) 0 11 H 9 -0.000330( 10) 8 0.000211( 28) 5 0.000437( 45) 0 12 H 8 -0.000017( 11) 5 0.000031( 29) 6 0.000011( 46) 0 13 H 4 0.000009( 12) 5 0.000031( 30) 6 0.000031( 47) 0 14 H 3 0.000003( 13) 4 0.000011( 31) 5 0.000017( 48) 0 15 H 2 -0.000008( 14) 1 -0.000016( 32) 6 0.000007( 49) 0 16 H 1 -0.000011( 15) 2 0.000037( 33) 3 -0.000010( 50) 0 17 H 9 -0.000346( 16) 2 -0.000675( 34) 3 0.000631( 51) 0 18 B 8 0.000015( 17) 2 -0.000967( 35) 3 -0.002833( 52) 0 19 H 18 0.000017( 18) 1 0.000052( 36) 2 -0.000023( 53) 0 20 H 18 0.000074( 19) 19 -0.000205( 37) 1 -0.000206( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004117055 RMS 0.001044379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt182 Step number 1 out of a maximum of 20 Point Number: 182 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 7.12461 # OF POINTS ALONG THE PATH = 182 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.298707 -0.112742 -0.268445 2 6 0 -2.315776 -0.112610 1.121481 3 6 0 -1.111055 -0.062701 1.816422 4 6 0 0.095692 -0.010651 1.128252 5 6 0 0.130466 -0.013225 -0.269805 6 6 0 -1.087712 -0.066123 -0.952958 7 1 0 -1.087680 -0.073559 -2.038085 8 6 0 1.429577 0.058094 -1.043103 9 6 0 2.527264 -0.931758 -0.518191 10 1 0 3.290782 -1.100536 -1.278497 11 1 0 2.066178 -1.889758 -0.268650 12 1 0 1.229782 -0.220298 -2.081330 13 1 0 1.021317 0.036094 1.690594 14 1 0 -1.110316 -0.062574 2.900419 15 1 0 -3.256063 -0.152272 1.658244 16 1 0 -3.228632 -0.153413 -0.823899 17 1 0 3.030031 -0.572451 0.384816 18 5 0 2.218099 1.401495 -0.953865 19 1 0 2.150613 2.077605 0.025711 20 1 0 2.981798 1.705439 -1.818862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390031 0.000000 3 C 2.399936 1.391685 0.000000 4 C 2.773866 2.413632 1.390153 0.000000 5 C 2.431212 2.815965 2.428203 1.398492 0.000000 6 C 1.391848 2.411141 2.769480 2.394776 1.397660 7 H 2.144702 3.390075 3.854593 3.380831 2.148101 8 C 3.811743 4.329231 3.827047 2.549266 1.513528 9 C 4.901343 5.178279 4.409427 3.077622 2.578767 10 H 5.765269 6.178138 5.480127 4.145948 3.491031 11 H 4.712749 4.928716 4.216690 3.060260 2.695989 12 H 3.968420 4.779182 4.549377 3.410503 2.129084 13 H 3.857790 3.388538 2.138364 1.084064 2.153883 14 H 3.384743 2.149478 1.083997 2.144232 3.404747 15 H 2.151795 1.083433 2.152696 3.396352 3.899396 16 H 1.083948 2.149296 3.385802 3.857772 3.407377 17 H 5.388278 5.415883 4.411116 3.078744 3.024688 18 B 4.812925 5.211104 4.571830 3.291501 2.612964 19 H 4.967957 5.093760 4.292556 3.130353 2.922310 20 H 5.795973 6.325758 5.752656 4.467667 3.671985 6 7 8 9 10 6 C 0.000000 7 H 1.085153 0.000000 8 C 2.521964 2.709964 0.000000 9 C 3.742512 4.014275 1.568521 0.000000 10 H 4.510786 4.560985 2.204975 1.090647 0.000000 11 H 3.706878 4.046764 2.190700 1.092078 1.772658 12 H 2.582203 2.322506 1.093314 2.152450 2.380563 13 H 3.383314 4.285200 2.764103 2.843123 3.906136 14 H 3.853445 4.938568 4.692227 5.066988 6.157140 15 H 3.395224 4.286132 5.412648 6.228269 7.237736 16 H 2.146583 2.462580 4.668159 5.816324 6.603519 17 H 4.359107 4.803633 2.235619 1.094211 1.764504 18 B 3.616944 3.778822 1.560274 2.393630 2.741567 19 H 4.005011 4.401512 2.395972 3.081227 3.619602 20 H 4.522071 4.446746 2.392684 2.975425 2.874188 11 12 13 14 15 11 H 0.000000 12 H 2.602396 0.000000 13 H 2.939265 3.786372 0.000000 14 H 4.844762 5.506248 2.453013 0.000000 15 H 5.920982 5.840535 4.281647 2.480982 0.000000 16 H 5.599840 4.632825 4.941726 4.285564 2.482295 17 H 1.758217 3.073562 2.471906 4.871418 6.427531 18 B 3.365255 2.208656 3.207768 5.298807 6.261290 19 H 3.979164 3.250833 2.866167 4.845407 6.072039 20 H 4.020815 2.616660 4.352756 6.491755 7.379178 16 17 18 19 20 16 H 0.000000 17 H 6.388071 0.000000 18 B 5.665820 2.519477 0.000000 19 H 5.885199 2.815161 1.192161 0.000000 20 H 6.558562 3.169748 1.193247 2.057140 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5643402 1.0968307 0.9796801 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2955931775 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.23D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000068 -0.000030 -0.000037 Rot= 1.000000 -0.000041 0.000009 0.000005 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401166317 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17388574D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.24D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-02 6.46D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 4.27D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.42D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.44D-09 5.06D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.83D-12 2.23D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.33D-15 6.79D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 341 with 63 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 0.000173471 -0.000032431 -0.000051330 2 6 0.000069018 -0.000009308 -0.000055536 3 6 0.000013827 0.000083694 0.000035119 4 6 0.000059896 0.000129146 0.000127427 5 6 0.000172770 0.000044643 0.000129498 6 6 0.000227001 -0.000002279 0.000040725 7 1 0.000025976 -0.000002798 0.000003444 8 6 0.000274417 -0.000031482 0.000210644 9 6 -0.000350897 -0.000649235 0.000032183 10 1 0.000155655 0.000214063 0.000160412 11 1 0.000001017 -0.000137973 -0.000393282 12 1 0.000016794 0.000006413 0.000013956 13 1 -0.000000180 0.000017891 0.000017734 14 1 -0.000005744 0.000010265 0.000002932 15 1 0.000002565 -0.000003745 -0.000010552 16 1 0.000018289 -0.000006062 -0.000010238 17 1 -0.000300366 -0.000262224 0.000196907 18 5 -0.000411676 0.000481843 -0.000328828 19 1 -0.000031131 0.000063151 -0.000042350 20 1 -0.000110703 0.000086428 -0.000078865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649235 RMS 0.000176404 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000328( 1) 3 C 2 -0.000463( 2) 1 -0.002497( 20) 4 C 3 -0.000153( 3) 2 -0.002361( 21) 1 -0.004060( 38) 0 5 C 4 0.000481( 4) 3 -0.001128( 22) 2 -0.002181( 39) 0 6 C 1 -0.000121( 5) 2 -0.000994( 23) 3 -0.002036( 40) 0 7 H 6 -0.000004( 6) 1 0.000053( 24) 2 -0.000005( 41) 0 8 C 5 -0.000501( 7) 6 -0.001048( 25) 1 0.000011( 42) 0 9 C 8 -0.000114( 8) 5 -0.001049( 26) 6 0.002063( 43) 0 10 H 9 -0.000081( 9) 8 0.000346( 27) 5 0.000434( 44) 0 11 H 9 -0.000325( 10) 8 0.000212( 28) 5 0.000422( 45) 0 12 H 8 -0.000016( 11) 5 0.000030( 29) 6 0.000012( 46) 0 13 H 4 0.000009( 12) 5 0.000031( 30) 6 0.000031( 47) 0 14 H 3 0.000003( 13) 4 0.000012( 31) 5 0.000018( 48) 0 15 H 2 -0.000008( 14) 1 -0.000016( 32) 6 0.000007( 49) 0 16 H 1 -0.000011( 15) 2 0.000037( 33) 3 -0.000011( 50) 0 17 H 9 -0.000342( 16) 2 -0.000653( 34) 3 0.000609( 51) 0 18 B 8 0.000013( 17) 2 -0.000964( 35) 3 -0.002767( 52) 0 19 H 18 0.000017( 18) 1 0.000055( 36) 2 -0.000013( 53) 0 20 H 18 0.000073( 19) 19 -0.000206( 37) 1 -0.000207( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004060108 RMS 0.001027536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt183 Step number 1 out of a maximum of 20 Point Number: 183 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 7.16375 # OF POINTS ALONG THE PATH = 183 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.298323 -0.112816 -0.268560 2 6 0 -2.315625 -0.112629 1.121357 3 6 0 -1.111027 -0.062512 1.816500 4 6 0 0.095823 -0.010362 1.128535 5 6 0 0.130849 -0.013129 -0.269517 6 6 0 -1.087209 -0.066131 -0.952867 7 1 0 -1.086993 -0.073640 -2.037994 8 6 0 1.430182 0.058025 -1.042639 9 6 0 2.526466 -0.933153 -0.518151 10 1 0 3.295252 -1.094993 -1.274745 11 1 0 2.065860 -1.894008 -0.278815 12 1 0 1.230216 -0.220122 -2.080969 13 1 0 1.021312 0.036572 1.691064 14 1 0 -1.110472 -0.062296 2.900497 15 1 0 -3.255998 -0.152368 1.657964 16 1 0 -3.228150 -0.153576 -0.824171 17 1 0 3.022438 -0.579085 0.390518 18 5 0 2.217106 1.402650 -0.954647 19 1 0 2.149824 2.079240 0.024626 20 1 0 2.978878 1.707734 -1.820959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390025 0.000000 3 C 2.399933 1.391686 0.000000 4 C 2.773861 2.413626 1.390145 0.000000 5 C 2.431217 2.815966 2.428201 1.398493 0.000000 6 C 1.391853 2.411136 2.769472 2.394767 1.397656 7 H 2.144703 3.390068 3.854585 3.380824 2.148096 8 C 3.811842 4.329328 3.827134 2.549351 1.513621 9 C 4.900392 5.177556 4.409078 3.077522 2.578225 10 H 5.767596 6.179667 5.480612 4.145905 3.492042 11 H 4.713687 4.932668 4.223427 3.067540 2.698529 12 H 3.968241 4.779063 4.549344 3.410537 2.129041 13 H 3.857774 3.388507 2.138322 1.084053 2.153897 14 H 3.384740 2.149480 1.083997 2.144223 3.404744 15 H 2.151790 1.083433 2.152697 3.396345 3.899397 16 H 1.083948 2.149293 3.385801 3.857767 3.407380 17 H 5.381663 5.408015 4.402932 3.071350 3.019477 18 B 4.812115 5.210711 4.571917 3.291822 2.612720 19 H 4.967603 5.093854 4.293142 3.131130 2.922463 20 H 5.794238 6.324770 5.752583 4.468040 3.671460 6 7 8 9 10 6 C 0.000000 7 H 1.085153 0.000000 8 C 2.522049 2.710026 0.000000 9 C 3.741570 4.013200 1.568235 0.000000 10 H 4.513106 4.563966 2.204951 1.090715 0.000000 11 H 3.706390 4.043382 2.190422 1.092099 1.772486 12 H 2.582012 2.322233 1.093380 2.151994 2.383226 13 H 3.383309 4.285204 2.764194 2.843675 3.904775 14 H 3.853436 4.938560 4.692305 5.066839 6.157070 15 H 3.395220 4.286127 5.412745 6.227518 7.239351 16 H 2.146588 2.462582 4.668251 5.815238 6.606365 17 H 4.353964 4.800060 2.234978 1.094089 1.764565 18 B 3.616050 3.777585 1.560451 2.396291 2.739176 19 H 4.004559 4.400714 2.396299 3.083987 3.616092 20 H 4.520315 4.444289 2.392860 2.979308 2.872929 11 12 13 14 15 11 H 0.000000 12 H 2.597682 0.000000 13 H 2.949346 3.786524 0.000000 14 H 4.853069 5.506245 2.452959 0.000000 15 H 5.925082 5.840405 4.281609 2.480984 0.000000 16 H 5.599381 4.632602 4.941709 4.285562 2.482291 17 H 1.758428 3.073948 2.464744 4.862923 6.419289 18 B 3.368617 2.208154 3.208719 5.299148 6.260885 19 H 3.985702 3.250580 2.867586 4.846271 6.072131 20 H 4.022979 2.615732 4.354211 6.492144 7.378114 16 17 18 19 20 16 H 0.000000 17 H 6.381722 0.000000 18 B 5.664775 2.526915 0.000000 19 H 5.884601 2.821705 1.192172 0.000000 20 H 6.556315 3.181520 1.193261 2.057069 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5621776 1.0969440 0.9799472 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2916098099 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.24D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000068 -0.000029 -0.000038 Rot= 1.000000 -0.000041 0.000009 0.000005 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401196657 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17447782D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.24D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-02 6.47D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 4.28D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.42D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.44D-09 5.02D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.83D-12 2.24D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.34D-15 6.78D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 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 0.000171185 -0.000033533 -0.000051714 2 6 0.000066648 -0.000007888 -0.000055939 3 6 0.000011311 0.000086277 0.000034908 4 6 0.000057573 0.000130218 0.000127310 5 6 0.000170109 0.000041837 0.000129292 6 6 0.000224580 -0.000005716 0.000040649 7 1 0.000025815 -0.000003246 0.000003445 8 6 0.000267905 -0.000031021 0.000206898 9 6 -0.000341499 -0.000637470 0.000022785 10 1 0.000150482 0.000208189 0.000159675 11 1 0.000004158 -0.000131458 -0.000385433 12 1 0.000016058 0.000007147 0.000013608 13 1 -0.000000347 0.000018285 0.000017672 14 1 -0.000005986 0.000010737 0.000002911 15 1 0.000002360 -0.000003502 -0.000010593 16 1 0.000018105 -0.000006204 -0.000010274 17 1 -0.000294314 -0.000258633 0.000187997 18 5 -0.000404367 0.000469823 -0.000315524 19 1 -0.000028553 0.000060104 -0.000039666 20 1 -0.000111222 0.000086055 -0.000078007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637470 RMS 0.000172677 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000335( 1) 3 C 2 -0.000454( 2) 1 -0.002471( 20) 4 C 3 -0.000137( 3) 2 -0.002303( 21) 1 -0.003997( 38) 0 5 C 4 0.000485( 4) 3 -0.001081( 22) 2 -0.002152( 39) 0 6 C 1 -0.000131( 5) 2 -0.001001( 23) 3 -0.001988( 40) 0 7 H 6 -0.000004( 6) 1 0.000053( 24) 2 -0.000006( 41) 0 8 C 5 -0.000488( 7) 6 -0.001069( 25) 1 0.000008( 42) 0 9 C 8 -0.000112( 8) 5 -0.000996( 26) 6 0.002025( 43) 0 10 H 9 -0.000081( 9) 8 0.000342( 27) 5 0.000421( 44) 0 11 H 9 -0.000319( 10) 8 0.000212( 28) 5 0.000406( 45) 0 12 H 8 -0.000016( 11) 5 0.000028( 29) 6 0.000014( 46) 0 13 H 4 0.000009( 12) 5 0.000031( 30) 6 0.000032( 47) 0 14 H 3 0.000003( 13) 4 0.000012( 31) 5 0.000019( 48) 0 15 H 2 -0.000007( 14) 1 -0.000016( 32) 6 0.000006( 49) 0 16 H 1 -0.000011( 15) 2 0.000037( 33) 3 -0.000011( 50) 0 17 H 9 -0.000338( 16) 2 -0.000630( 34) 3 0.000586( 51) 0 18 B 8 0.000011( 17) 2 -0.000961( 35) 3 -0.002695( 52) 0 19 H 18 0.000016( 18) 1 0.000058( 36) 2 -0.000003( 53) 0 20 H 18 0.000072( 19) 19 -0.000206( 37) 1 -0.000207( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003996507 RMS 0.001008956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt184 Step number 1 out of a maximum of 20 Point Number: 184 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 7.20290 # OF POINTS ALONG THE PATH = 184 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297936 -0.112893 -0.268678 2 6 0 -2.315476 -0.112645 1.121229 3 6 0 -1.111005 -0.062312 1.816579 4 6 0 0.095952 -0.010064 1.128825 5 6 0 0.131234 -0.013038 -0.269222 6 6 0 -1.086700 -0.066149 -0.952775 7 1 0 -1.086296 -0.073734 -2.037901 8 6 0 1.430786 0.057956 -1.042173 9 6 0 2.525671 -0.934553 -0.518131 10 1 0 3.299687 -1.089479 -1.270930 11 1 0 2.065619 -1.898181 -0.289005 12 1 0 1.230641 -0.219923 -2.080609 13 1 0 1.021303 0.037072 1.691543 14 1 0 -1.110638 -0.061998 2.900576 15 1 0 -3.255937 -0.152460 1.657676 16 1 0 -3.227662 -0.153746 -0.824450 17 1 0 3.014834 -0.585773 0.396113 18 5 0 2.216108 1.403802 -0.955412 19 1 0 2.149087 2.080829 0.023589 20 1 0 2.975881 1.710071 -1.823081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390018 0.000000 3 C 2.399930 1.391688 0.000000 4 C 2.773857 2.413620 1.390136 0.000000 5 C 2.431221 2.815966 2.428199 1.398495 0.000000 6 C 1.391857 2.411129 2.769463 2.394758 1.397651 7 H 2.144704 3.390060 3.854577 3.380816 2.148089 8 C 3.811935 4.329422 3.827222 2.549440 1.513714 9 C 4.899442 5.176846 4.408750 3.077447 2.577688 10 H 5.769888 6.181156 5.481057 4.145827 3.493028 11 H 4.714687 4.936689 4.230229 3.074869 2.701112 12 H 3.968048 4.778935 4.549310 3.410576 2.128995 13 H 3.857758 3.388475 2.138281 1.084042 2.153911 14 H 3.384736 2.149483 1.083997 2.144215 3.404741 15 H 2.151783 1.083433 2.152699 3.396339 3.899397 16 H 1.083948 2.149289 3.385799 3.857763 3.407383 17 H 5.375043 5.400171 4.394802 3.064014 3.014274 18 B 4.811295 5.210308 4.571991 3.292131 2.612469 19 H 4.967278 5.093963 4.293723 3.131891 2.922626 20 H 5.792453 6.323742 5.752486 4.468401 3.670912 6 7 8 9 10 6 C 0.000000 7 H 1.085153 0.000000 8 C 2.522128 2.710077 0.000000 9 C 3.740624 4.012108 1.567950 0.000000 10 H 4.515398 4.566928 2.204932 1.090784 0.000000 11 H 3.705948 4.040026 2.190148 1.092119 1.772315 12 H 2.581806 2.321936 1.093446 2.151543 2.385930 13 H 3.383304 4.285207 2.764293 2.844264 3.903383 14 H 3.853427 4.938551 4.692387 5.066719 6.156959 15 H 3.395216 4.286121 5.412840 6.226780 7.240921 16 H 2.146592 2.462583 4.668336 5.814149 6.609177 17 H 4.348803 4.796444 2.234337 1.093969 1.764622 18 B 3.615149 3.776343 1.560628 2.398948 2.736813 19 H 4.004137 4.399953 2.396627 3.086714 3.612549 20 H 4.518512 4.441777 2.393036 2.983224 2.871794 11 12 13 14 15 11 H 0.000000 12 H 2.592988 0.000000 13 H 2.959455 3.786687 0.000000 14 H 4.861440 5.506245 2.452906 0.000000 15 H 5.929255 5.840266 4.281571 2.480986 0.000000 16 H 5.598980 4.632362 4.941694 4.285561 2.482288 17 H 1.758639 3.074304 2.457691 4.854503 6.411074 18 B 3.371919 2.207645 3.209654 5.299477 6.260468 19 H 3.992142 3.250331 2.868956 4.847119 6.072240 20 H 4.025103 2.614777 4.355672 6.492518 7.377008 16 17 18 19 20 16 H 0.000000 17 H 6.375357 0.000000 18 B 5.663721 2.534362 0.000000 19 H 5.884040 2.828260 1.192183 0.000000 20 H 6.554008 3.193311 1.193274 2.056998 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5600158 1.0970567 0.9802149 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2876904339 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.25D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000068 -0.000029 -0.000039 Rot= 1.000000 -0.000041 0.000009 0.000005 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401226301 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17490876D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.24D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-02 6.47D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 4.29D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.42D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.44D-09 5.08D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.84D-12 2.25D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.36D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 341 with 63 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 0.000168532 -0.000034786 -0.000051954 2 6 0.000064209 -0.000006424 -0.000056188 3 6 0.000008873 0.000088945 0.000034606 4 6 0.000055197 0.000131279 0.000126829 5 6 0.000167067 0.000039035 0.000128725 6 6 0.000221645 -0.000009315 0.000040454 7 1 0.000025593 -0.000003716 0.000003436 8 6 0.000260846 -0.000030492 0.000202648 9 6 -0.000331429 -0.000624671 0.000013270 10 1 0.000145080 0.000202011 0.000158517 11 1 0.000007193 -0.000124840 -0.000376944 12 1 0.000015290 0.000007860 0.000013228 13 1 -0.000000498 0.000018669 0.000017552 14 1 -0.000006204 0.000011222 0.000002883 15 1 0.000002158 -0.000003250 -0.000010604 16 1 0.000017881 -0.000006370 -0.000010282 17 1 -0.000287745 -0.000254550 0.000178882 18 5 -0.000396274 0.000456948 -0.000301291 19 1 -0.000025958 0.000056946 -0.000036880 20 1 -0.000111457 0.000085499 -0.000076887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624671 RMS 0.000168657 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000342( 1) 3 C 2 -0.000445( 2) 1 -0.002440( 20) 4 C 3 -0.000121( 3) 2 -0.002242( 21) 1 -0.003926( 38) 0 5 C 4 0.000489( 4) 3 -0.001032( 22) 2 -0.002119( 39) 0 6 C 1 -0.000140( 5) 2 -0.001006( 23) 3 -0.001936( 40) 0 7 H 6 -0.000004( 6) 1 0.000052( 24) 2 -0.000006( 41) 0 8 C 5 -0.000475( 7) 6 -0.001087( 25) 1 0.000006( 42) 0 9 C 8 -0.000110( 8) 5 -0.000942( 26) 6 0.001983( 43) 0 10 H 9 -0.000082( 9) 8 0.000336( 27) 5 0.000408( 44) 0 11 H 9 -0.000313( 10) 8 0.000211( 28) 5 0.000389( 45) 0 12 H 8 -0.000015( 11) 5 0.000027( 29) 6 0.000015( 46) 0 13 H 4 0.000009( 12) 5 0.000031( 30) 6 0.000033( 47) 0 14 H 3 0.000003( 13) 4 0.000013( 31) 5 0.000020( 48) 0 15 H 2 -0.000007( 14) 1 -0.000016( 32) 6 0.000006( 49) 0 16 H 1 -0.000010( 15) 2 0.000037( 33) 3 -0.000011( 50) 0 17 H 9 -0.000333( 16) 2 -0.000606( 34) 3 0.000562( 51) 0 18 B 8 0.000009( 17) 2 -0.000957( 35) 3 -0.002617( 52) 0 19 H 18 0.000015( 18) 1 0.000061( 36) 2 0.000006( 53) 0 20 H 18 0.000071( 19) 19 -0.000206( 37) 1 -0.000207( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003926113 RMS 0.000988621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt185 Step number 1 out of a maximum of 20 Point Number: 185 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 7.24204 # OF POINTS ALONG THE PATH = 185 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297545 -0.112976 -0.268800 2 6 0 -2.315329 -0.112659 1.121098 3 6 0 -1.110987 -0.062101 1.816660 4 6 0 0.096078 -0.009756 1.129121 5 6 0 0.131621 -0.012950 -0.268922 6 6 0 -1.086186 -0.066175 -0.952680 7 1 0 -1.085587 -0.073845 -2.037806 8 6 0 1.431388 0.057886 -1.041705 9 6 0 2.524879 -0.935958 -0.518132 10 1 0 3.304087 -1.083994 -1.267052 11 1 0 2.065455 -1.902278 -0.299220 12 1 0 1.231054 -0.219698 -2.080251 13 1 0 1.021289 0.037596 1.692030 14 1 0 -1.110813 -0.061679 2.900656 15 1 0 -3.255880 -0.152547 1.657381 16 1 0 -3.227168 -0.153926 -0.824737 17 1 0 3.007220 -0.592515 0.401599 18 5 0 2.215106 1.404950 -0.956160 19 1 0 2.148402 2.082369 0.022605 20 1 0 2.972805 1.712452 -1.825224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390011 0.000000 3 C 2.399927 1.391691 0.000000 4 C 2.773854 2.413615 1.390128 0.000000 5 C 2.431225 2.815965 2.428197 1.398498 0.000000 6 C 1.391860 2.411122 2.769454 2.394750 1.397645 7 H 2.144705 3.390051 3.854568 3.380808 2.148082 8 C 3.812023 4.329514 3.827312 2.549532 1.513806 9 C 4.898494 5.176148 4.408446 3.077396 2.577157 10 H 5.772146 6.182604 5.481462 4.145715 3.493987 11 H 4.715750 4.940780 4.237095 3.082246 2.703737 12 H 3.967841 4.778800 4.549275 3.410618 2.128947 13 H 3.857744 3.388445 2.138240 1.084032 2.153926 14 H 3.384733 2.149485 1.083997 2.144206 3.404738 15 H 2.151777 1.083433 2.152700 3.396332 3.899396 16 H 1.083947 2.149285 3.385798 3.857759 3.407384 17 H 5.368419 5.392352 4.386725 3.056737 3.009080 18 B 4.810466 5.209892 4.572052 3.292426 2.612211 19 H 4.966982 5.094088 4.294299 3.132635 2.922800 20 H 5.790616 6.322673 5.752365 4.468748 3.670343 6 7 8 9 10 6 C 0.000000 7 H 1.085153 0.000000 8 C 2.522200 2.710117 0.000000 9 C 3.739672 4.010999 1.567666 0.000000 10 H 4.517664 4.569869 2.204920 1.090854 0.000000 11 H 3.705553 4.036696 2.189878 1.092139 1.772145 12 H 2.581586 2.321616 1.093510 2.151099 2.388675 13 H 3.383299 4.285210 2.764399 2.844891 3.901961 14 H 3.853418 4.938542 4.692473 5.066630 6.156807 15 H 3.395211 4.286114 5.412932 6.226056 7.242450 16 H 2.146596 2.462584 4.668414 5.813057 6.611957 17 H 4.343625 4.792785 2.233696 1.093852 1.764676 18 B 3.614242 3.775098 1.560805 2.401598 2.734479 19 H 4.003746 4.399232 2.396956 3.089406 3.608972 20 H 4.516664 4.439211 2.393210 2.987172 2.870786 11 12 13 14 15 11 H 0.000000 12 H 2.588314 0.000000 13 H 2.969591 3.786860 0.000000 14 H 4.869876 5.506247 2.452854 0.000000 15 H 5.933502 5.840118 4.281534 2.480988 0.000000 16 H 5.598639 4.632104 4.941678 4.285559 2.482284 17 H 1.758848 3.074629 2.450749 4.846160 6.402888 18 B 3.375162 2.207129 3.210571 5.299790 6.260039 19 H 3.998482 3.250084 2.870272 4.847949 6.072365 20 H 4.027188 2.613798 4.357135 6.492874 7.375858 16 17 18 19 20 16 H 0.000000 17 H 6.368976 0.000000 18 B 5.662660 2.541814 0.000000 19 H 5.883516 2.834821 1.192194 0.000000 20 H 6.551642 3.205120 1.193288 2.056927 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5578555 1.0971688 0.9804834 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2838354546 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.26D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000068 -0.000028 -0.000040 Rot= 1.000000 -0.000041 0.000008 0.000005 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401255203 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17520741D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.24D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.48D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 4.30D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.42D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.44D-09 5.13D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.84D-12 2.26D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.37D-15 6.76D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 341 with 63 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 0.000165507 -0.000036191 -0.000052041 2 6 0.000061709 -0.000004912 -0.000056271 3 6 0.000006531 0.000091693 0.000034202 4 6 0.000052779 0.000132318 0.000125966 5 6 0.000163646 0.000036235 0.000127777 6 6 0.000218185 -0.000013075 0.000040133 7 1 0.000025306 -0.000004209 0.000003417 8 6 0.000253256 -0.000029896 0.000197884 9 6 -0.000320720 -0.000610837 0.000003688 10 1 0.000139477 0.000195561 0.000156946 11 1 0.000010113 -0.000118141 -0.000367852 12 1 0.000014494 0.000008548 0.000012816 13 1 -0.000000636 0.000019041 0.000017376 14 1 -0.000006395 0.000011718 0.000002846 15 1 0.000001961 -0.000002989 -0.000010582 16 1 0.000017615 -0.000006560 -0.000010258 17 1 -0.000280685 -0.000249983 0.000169599 18 5 -0.000387390 0.000443236 -0.000286147 19 1 -0.000023356 0.000053682 -0.000033996 20 1 -0.000111397 0.000084761 -0.000075501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610837 RMS 0.000164356 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000347( 1) 3 C 2 -0.000434( 2) 1 -0.002402( 20) 4 C 3 -0.000105( 3) 2 -0.002175( 21) 1 -0.003849( 38) 0 5 C 4 0.000491( 4) 3 -0.000981( 22) 2 -0.002083( 39) 0 6 C 1 -0.000148( 5) 2 -0.001008( 23) 3 -0.001881( 40) 0 7 H 6 -0.000004( 6) 1 0.000052( 24) 2 -0.000007( 41) 0 8 C 5 -0.000461( 7) 6 -0.001102( 25) 1 0.000004( 42) 0 9 C 8 -0.000108( 8) 5 -0.000886( 26) 6 0.001939( 43) 0 10 H 9 -0.000082( 9) 8 0.000329( 27) 5 0.000393( 44) 0 11 H 9 -0.000307( 10) 8 0.000210( 28) 5 0.000372( 45) 0 12 H 8 -0.000015( 11) 5 0.000025( 29) 6 0.000016( 46) 0 13 H 4 0.000009( 12) 5 0.000031( 30) 6 0.000034( 47) 0 14 H 3 0.000003( 13) 4 0.000013( 31) 5 0.000021( 48) 0 15 H 2 -0.000007( 14) 1 -0.000017( 32) 6 0.000005( 49) 0 16 H 1 -0.000010( 15) 2 0.000036( 33) 3 -0.000011( 50) 0 17 H 9 -0.000327( 16) 2 -0.000581( 34) 3 0.000538( 51) 0 18 B 8 0.000007( 17) 2 -0.000953( 35) 3 -0.002533( 52) 0 19 H 18 0.000014( 18) 1 0.000064( 36) 2 0.000016( 53) 0 20 H 18 0.000069( 19) 19 -0.000205( 37) 1 -0.000206( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003848788 RMS 0.000966516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt186 Step number 1 out of a maximum of 20 Point Number: 186 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 7.28119 # OF POINTS ALONG THE PATH = 186 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297152 -0.113065 -0.268925 2 6 0 -2.315184 -0.112669 1.120963 3 6 0 -1.110974 -0.061877 1.816741 4 6 0 0.096202 -0.009437 1.129422 5 6 0 0.132010 -0.012867 -0.268616 6 6 0 -1.085666 -0.066211 -0.952585 7 1 0 -1.084868 -0.073972 -2.037709 8 6 0 1.431988 0.057816 -1.041237 9 6 0 2.524092 -0.937367 -0.518157 10 1 0 3.308452 -1.078539 -1.263116 11 1 0 2.065368 -1.906298 -0.309460 12 1 0 1.231456 -0.219448 -2.079896 13 1 0 1.021271 0.038145 1.692525 14 1 0 -1.110999 -0.061337 2.900738 15 1 0 -3.255827 -0.152629 1.657079 16 1 0 -3.226669 -0.154117 -0.825030 17 1 0 2.999597 -0.599312 0.406977 18 5 0 2.214101 1.406092 -0.956888 19 1 0 2.147773 2.083857 0.021677 20 1 0 2.969651 1.714876 -1.827385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390004 0.000000 3 C 2.399925 1.391693 0.000000 4 C 2.773851 2.413609 1.390119 0.000000 5 C 2.431227 2.815963 2.428194 1.398500 0.000000 6 C 1.391863 2.411114 2.769445 2.394741 1.397639 7 H 2.144705 3.390042 3.854558 3.380800 2.148073 8 C 3.812106 4.329604 3.827404 2.549629 1.513897 9 C 4.897549 5.175464 4.408167 3.077372 2.576631 10 H 5.774369 6.184012 5.481828 4.145571 3.494921 11 H 4.716874 4.944942 4.244027 3.089673 2.706404 12 H 3.967620 4.778656 4.549241 3.410664 2.128895 13 H 3.857729 3.388415 2.138201 1.084021 2.153940 14 H 3.384729 2.149487 1.083996 2.144198 3.404735 15 H 2.151770 1.083433 2.152701 3.396325 3.899394 16 H 1.083947 2.149281 3.385798 3.857756 3.407385 17 H 5.361793 5.384560 4.378706 3.049522 3.003897 18 B 4.809629 5.209464 4.572097 3.292705 2.611946 19 H 4.966717 5.094226 4.294865 3.133357 2.922982 20 H 5.788728 6.321562 5.752217 4.469079 3.669749 6 7 8 9 10 6 C 0.000000 7 H 1.085153 0.000000 8 C 2.522266 2.710146 0.000000 9 C 3.738716 4.009873 1.567384 0.000000 10 H 4.519902 4.572790 2.204914 1.090923 0.000000 11 H 3.705205 4.033391 2.189614 1.092158 1.771976 12 H 2.581350 2.321271 1.093573 2.150662 2.391460 13 H 3.383294 4.285211 2.764512 2.845559 3.900511 14 H 3.853409 4.938532 4.692562 5.066572 6.156616 15 H 3.395204 4.286107 5.413022 6.225346 7.243936 16 H 2.146600 2.462585 4.668485 5.811962 6.614702 17 H 4.338430 4.789084 2.233055 1.093736 1.764726 18 B 3.613330 3.773852 1.560981 2.404242 2.732173 19 H 4.003387 4.398553 2.397285 3.092060 3.605359 20 H 4.514769 4.436590 2.393383 2.991153 2.869904 11 12 13 14 15 11 H 0.000000 12 H 2.583663 0.000000 13 H 2.979755 3.787043 0.000000 14 H 4.878377 5.506252 2.452804 0.000000 15 H 5.937824 5.839962 4.281497 2.480989 0.000000 16 H 5.598357 4.631828 4.941663 4.285558 2.482281 17 H 1.759056 3.074924 2.443923 4.837898 6.394733 18 B 3.378344 2.206608 3.211465 5.300085 6.259596 19 H 4.004720 3.249840 2.871529 4.848757 6.072504 20 H 4.029233 2.612794 4.358598 6.493210 7.374662 16 17 18 19 20 16 H 0.000000 17 H 6.362580 0.000000 18 B 5.661591 2.549270 0.000000 19 H 5.883032 2.841383 1.192205 0.000000 20 H 6.549216 3.216945 1.193302 2.056857 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5556974 1.0972800 0.9807526 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2800463951 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.27D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000068 -0.000028 -0.000041 Rot= 1.000000 -0.000041 0.000008 0.000005 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401283319 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17539738D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.24D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.49D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 4.31D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.42D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.44D-09 5.18D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.85D-12 2.27D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.36D-15 6.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 342 with 63 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 0.000162106 -0.000037751 -0.000051965 2 6 0.000059155 -0.000003350 -0.000056181 3 6 0.000004298 0.000094515 0.000033691 4 6 0.000050326 0.000133318 0.000124706 5 6 0.000159849 0.000033435 0.000126429 6 6 0.000214189 -0.000016998 0.000039682 7 1 0.000024953 -0.000004725 0.000003387 8 6 0.000245156 -0.000029232 0.000192600 9 6 -0.000309406 -0.000595969 -0.000005914 10 1 0.000133695 0.000188870 0.000154967 11 1 0.000012906 -0.000111380 -0.000358187 12 1 0.000013675 0.000009209 0.000012370 13 1 -0.000000763 0.000019395 0.000017146 14 1 -0.000006556 0.000012226 0.000002799 15 1 0.000001770 -0.000002718 -0.000010528 16 1 0.000017306 -0.000006774 -0.000010201 17 1 -0.000273160 -0.000244938 0.000160180 18 5 -0.000377712 0.000428711 -0.000270116 19 1 -0.000020753 0.000050314 -0.000031019 20 1 -0.000111032 0.000083843 -0.000073846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595969 RMS 0.000159780 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000351( 1) 3 C 2 -0.000422( 2) 1 -0.002358( 20) 4 C 3 -0.000090( 3) 2 -0.002104( 21) 1 -0.003764( 38) 0 5 C 4 0.000491( 4) 3 -0.000930( 22) 2 -0.002044( 39) 0 6 C 1 -0.000156( 5) 2 -0.001007( 23) 3 -0.001824( 40) 0 7 H 6 -0.000004( 6) 1 0.000051( 24) 2 -0.000008( 41) 0 8 C 5 -0.000447( 7) 6 -0.001113( 25) 1 0.000002( 42) 0 9 C 8 -0.000105( 8) 5 -0.000828( 26) 6 0.001892( 43) 0 10 H 9 -0.000082( 9) 8 0.000322( 27) 5 0.000379( 44) 0 11 H 9 -0.000300( 10) 8 0.000209( 28) 5 0.000355( 45) 0 12 H 8 -0.000014( 11) 5 0.000024( 29) 6 0.000017( 46) 0 13 H 4 0.000009( 12) 5 0.000031( 30) 6 0.000034( 47) 0 14 H 3 0.000003( 13) 4 0.000013( 31) 5 0.000022( 48) 0 15 H 2 -0.000007( 14) 1 -0.000017( 32) 6 0.000005( 49) 0 16 H 1 -0.000010( 15) 2 0.000036( 33) 3 -0.000012( 50) 0 17 H 9 -0.000320( 16) 2 -0.000556( 34) 3 0.000512( 51) 0 18 B 8 0.000005( 17) 2 -0.000947( 35) 3 -0.002442( 52) 0 19 H 18 0.000014( 18) 1 0.000066( 36) 2 0.000026( 53) 0 20 H 18 0.000067( 19) 19 -0.000204( 37) 1 -0.000205( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003764408 RMS 0.000942632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt187 Step number 1 out of a maximum of 20 Point Number: 187 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 7.32034 # OF POINTS ALONG THE PATH = 187 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296755 -0.113161 -0.269053 2 6 0 -2.315040 -0.112675 1.120824 3 6 0 -1.110966 -0.061640 1.816824 4 6 0 0.096323 -0.009106 1.129728 5 6 0 0.132401 -0.012788 -0.268304 6 6 0 -1.085141 -0.066258 -0.952487 7 1 0 -1.084138 -0.074120 -2.037611 8 6 0 1.432586 0.057745 -1.040767 9 6 0 2.523310 -0.938781 -0.518206 10 1 0 3.312780 -1.073113 -1.259122 11 1 0 2.065359 -1.910242 -0.319727 12 1 0 1.231845 -0.219172 -2.079545 13 1 0 1.021249 0.038720 1.693027 14 1 0 -1.111194 -0.060969 2.900820 15 1 0 -3.255778 -0.152705 1.656770 16 1 0 -3.226164 -0.154320 -0.825330 17 1 0 2.991966 -0.606163 0.412243 18 5 0 2.213091 1.407229 -0.957593 19 1 0 2.147201 2.085290 0.020810 20 1 0 2.966418 1.717344 -1.829562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389997 0.000000 3 C 2.399923 1.391696 0.000000 4 C 2.773849 2.413604 1.390111 0.000000 5 C 2.431229 2.815959 2.428190 1.398503 0.000000 6 C 1.391865 2.411104 2.769435 2.394733 1.397632 7 H 2.144705 3.390032 3.854548 3.380792 2.148063 8 C 3.812182 4.329691 3.827498 2.549729 1.513986 9 C 4.896606 5.174795 4.407914 3.077377 2.576113 10 H 5.776558 6.185382 5.482157 4.145396 3.495829 11 H 4.718061 4.949175 4.251026 3.097150 2.709115 12 H 3.967384 4.778504 4.549205 3.410714 2.128841 13 H 3.857716 3.388386 2.138162 1.084011 2.153955 14 H 3.384726 2.149490 1.083996 2.144191 3.404732 15 H 2.151763 1.083433 2.152703 3.396318 3.899391 16 H 1.083946 2.149278 3.385798 3.857754 3.407385 17 H 5.355164 5.376796 4.370744 3.042369 2.998725 18 B 4.808782 5.209021 4.572124 3.292965 2.611673 19 H 4.966483 5.094378 4.295419 3.134054 2.923172 20 H 5.786789 6.320407 5.752041 4.469393 3.669132 6 7 8 9 10 6 C 0.000000 7 H 1.085153 0.000000 8 C 2.522324 2.710163 0.000000 9 C 3.737756 4.008729 1.567104 0.000000 10 H 4.522112 4.575688 2.204915 1.090992 0.000000 11 H 3.704904 4.030112 2.189355 1.092176 1.771809 12 H 2.581098 2.320900 1.093635 2.150232 2.394285 13 H 3.383289 4.285212 2.764632 2.846269 3.899035 14 H 3.853399 4.938522 4.692656 5.066548 6.156387 15 H 3.395197 4.286099 5.413110 6.224652 7.245380 16 H 2.146603 2.462587 4.668548 5.810865 6.617413 17 H 4.333220 4.785340 2.232416 1.093622 1.764773 18 B 3.612413 3.772606 1.561157 2.406878 2.729896 19 H 4.003062 4.397920 2.397615 3.094673 3.601709 20 H 4.512829 4.433918 2.393555 2.995163 2.869150 11 12 13 14 15 11 H 0.000000 12 H 2.579035 0.000000 13 H 2.989950 3.787236 0.000000 14 H 4.886944 5.506260 2.452757 0.000000 15 H 5.942220 5.839797 4.281462 2.480991 0.000000 16 H 5.598135 4.631534 4.941650 4.285557 2.482277 17 H 1.759263 3.075190 2.437213 4.829718 6.386610 18 B 3.381466 2.206082 3.212334 5.300361 6.259139 19 H 4.010852 3.249601 2.872721 4.849539 6.072658 20 H 4.031239 2.611767 4.360056 6.493522 7.373420 16 17 18 19 20 16 H 0.000000 17 H 6.356170 0.000000 18 B 5.660515 2.556725 0.000000 19 H 5.882590 2.847940 1.192216 0.000000 20 H 6.546731 3.228781 1.193315 2.056787 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5535424 1.0973904 0.9810226 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2763258083 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.28D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000068 -0.000027 -0.000041 Rot= 1.000000 -0.000042 0.000008 0.000005 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401310605 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17549747D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.24D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.49D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 4.32D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.08D-06 1.42D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.44D-09 5.24D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.85D-12 2.28D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.38D-15 6.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 342 with 63 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 0.000158324 -0.000039466 -0.000051718 2 6 0.000056552 -0.000001737 -0.000055910 3 6 0.000002186 0.000097402 0.000033065 4 6 0.000047843 0.000134259 0.000123036 5 6 0.000155682 0.000030635 0.000124667 6 6 0.000209653 -0.000021085 0.000039097 7 1 0.000024532 -0.000005263 0.000003346 8 6 0.000236563 -0.000028493 0.000186793 9 6 -0.000297524 -0.000580073 -0.000015497 10 1 0.000127754 0.000181959 0.000152584 11 1 0.000015558 -0.000104572 -0.000347972 12 1 0.000012837 0.000009839 0.000011892 13 1 -0.000000880 0.000019727 0.000016864 14 1 -0.000006686 0.000012743 0.000002743 15 1 0.000001585 -0.000002436 -0.000010439 16 1 0.000016954 -0.000007012 -0.000010111 17 1 -0.000265183 -0.000239420 0.000150654 18 5 -0.000367238 0.000413400 -0.000253221 19 1 -0.000018156 0.000046844 -0.000027952 20 1 -0.000110356 0.000082748 -0.000071919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580073 RMS 0.000154941 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000354( 1) 3 C 2 -0.000410( 2) 1 -0.002307( 20) 4 C 3 -0.000075( 3) 2 -0.002029( 21) 1 -0.003673( 38) 0 5 C 4 0.000489( 4) 3 -0.000877( 22) 2 -0.002000( 39) 0 6 C 1 -0.000162( 5) 2 -0.001003( 23) 3 -0.001765( 40) 0 7 H 6 -0.000004( 6) 1 0.000050( 24) 2 -0.000009( 41) 0 8 C 5 -0.000432( 7) 6 -0.001121( 25) 1 0.000002( 42) 0 9 C 8 -0.000103( 8) 5 -0.000768( 26) 6 0.001842( 43) 0 10 H 9 -0.000082( 9) 8 0.000314( 27) 5 0.000363( 44) 0 11 H 9 -0.000292( 10) 8 0.000207( 28) 5 0.000338( 45) 0 12 H 8 -0.000014( 11) 5 0.000022( 29) 6 0.000018( 46) 0 13 H 4 0.000008( 12) 5 0.000030( 30) 6 0.000035( 47) 0 14 H 3 0.000003( 13) 4 0.000014( 31) 5 0.000023( 48) 0 15 H 2 -0.000007( 14) 1 -0.000017( 32) 6 0.000004( 49) 0 16 H 1 -0.000010( 15) 2 0.000035( 33) 3 -0.000012( 50) 0 17 H 9 -0.000313( 16) 2 -0.000530( 34) 3 0.000487( 51) 0 18 B 8 0.000003( 17) 2 -0.000941( 35) 3 -0.002345( 52) 0 19 H 18 0.000013( 18) 1 0.000068( 36) 2 0.000036( 53) 0 20 H 18 0.000066( 19) 19 -0.000202( 37) 1 -0.000203( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003672877 RMS 0.000916966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt188 Step number 1 out of a maximum of 20 Point Number: 188 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 7.35948 # OF POINTS ALONG THE PATH = 188 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296355 -0.113264 -0.269185 2 6 0 -2.314899 -0.112678 1.120681 3 6 0 -1.110963 -0.061387 1.816908 4 6 0 0.096443 -0.008761 1.130041 5 6 0 0.132794 -0.012713 -0.267988 6 6 0 -1.084611 -0.066317 -0.952388 7 1 0 -1.083398 -0.074289 -2.037510 8 6 0 1.433181 0.057674 -1.040298 9 6 0 2.522533 -0.940200 -0.518281 10 1 0 3.317072 -1.067717 -1.255073 11 1 0 2.065428 -1.914110 -0.330021 12 1 0 1.232222 -0.218867 -2.079197 13 1 0 1.021222 0.039325 1.693536 14 1 0 -1.111399 -0.060573 2.900903 15 1 0 -3.255733 -0.152775 1.656454 16 1 0 -3.225654 -0.154537 -0.825636 17 1 0 2.984330 -0.613067 0.417397 18 5 0 2.212079 1.408359 -0.958273 19 1 0 2.146690 2.086662 0.020009 20 1 0 2.963106 1.719859 -1.831750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389990 0.000000 3 C 2.399922 1.391698 0.000000 4 C 2.773848 2.413598 1.390102 0.000000 5 C 2.431230 2.815954 2.428186 1.398506 0.000000 6 C 1.391867 2.411094 2.769425 2.394725 1.397624 7 H 2.144705 3.390021 3.854538 3.380783 2.148052 8 C 3.812253 4.329776 3.827593 2.549834 1.514075 9 C 4.895667 5.174141 4.407688 3.077410 2.575603 10 H 5.778713 6.186713 5.482451 4.145191 3.496713 11 H 4.719311 4.953480 4.258092 3.104680 2.711869 12 H 3.967134 4.778344 4.549170 3.410769 2.128784 13 H 3.857703 3.388359 2.138125 1.084000 2.153970 14 H 3.384724 2.149492 1.083996 2.144183 3.404729 15 H 2.151756 1.083434 2.152704 3.396312 3.899386 16 H 1.083946 2.149274 3.385799 3.857752 3.407383 17 H 5.348535 5.369062 4.362844 3.035282 2.993565 18 B 4.807927 5.208564 4.572132 3.293205 2.611392 19 H 4.966282 5.094541 4.295959 3.134722 2.923371 20 H 5.784797 6.319207 5.751832 4.469685 3.668490 6 7 8 9 10 6 C 0.000000 7 H 1.085152 0.000000 8 C 2.522376 2.710169 0.000000 9 C 3.736791 4.007568 1.566826 0.000000 10 H 4.524294 4.578564 2.204922 1.091062 0.000000 11 H 3.704650 4.026856 2.189101 1.092193 1.771642 12 H 2.580831 2.320504 1.093696 2.149810 2.397150 13 H 3.383284 4.285212 2.764760 2.847023 3.897534 14 H 3.853389 4.938512 4.692754 5.066560 6.156122 15 H 3.395188 4.286090 5.413194 6.223975 7.246784 16 H 2.146605 2.462588 4.668603 5.809767 6.620089 17 H 4.327993 4.781554 2.231778 1.093511 1.764817 18 B 3.611492 3.771362 1.561333 2.409503 2.727646 19 H 4.002772 4.397336 2.397945 3.097243 3.598019 20 H 4.510844 4.431196 2.393726 2.999203 2.868524 11 12 13 14 15 11 H 0.000000 12 H 2.574431 0.000000 13 H 3.000176 3.787440 0.000000 14 H 4.895580 5.506271 2.452711 0.000000 15 H 5.946692 5.839623 4.281428 2.480992 0.000000 16 H 5.597972 4.631222 4.941637 4.285557 2.482273 17 H 1.759468 3.075428 2.430625 4.821623 6.378520 18 B 3.384525 2.205551 3.213174 5.300614 6.258667 19 H 4.016877 3.249367 2.873841 4.850290 6.072825 20 H 4.033205 2.610718 4.361507 6.493807 7.372128 16 17 18 19 20 16 H 0.000000 17 H 6.349746 0.000000 18 B 5.659433 2.564176 0.000000 19 H 5.882191 2.854487 1.192228 0.000000 20 H 6.544186 3.240625 1.193329 2.056718 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5513916 1.0974997 0.9812934 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2726770794 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.29D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000068 -0.000026 -0.000042 Rot= 1.000000 -0.000042 0.000008 0.000005 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401337022 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17552229D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.24D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.50D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 4.32D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.42D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.44D-09 5.29D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.86D-12 2.28D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.39D-15 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 343 with 63 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 0.000154162 -0.000041340 -0.000051292 2 6 0.000053903 -0.000000069 -0.000055449 3 6 0.000000202 0.000100344 0.000032318 4 6 0.000045336 0.000135120 0.000120946 5 6 0.000151150 0.000027832 0.000122479 6 6 0.000204574 -0.000025335 0.000038376 7 1 0.000024042 -0.000005822 0.000003294 8 6 0.000227500 -0.000027669 0.000180463 9 6 -0.000285109 -0.000563158 -0.000025030 10 1 0.000121664 0.000174841 0.000149794 11 1 0.000018055 -0.000097729 -0.000337218 12 1 0.000011982 0.000010437 0.000011380 13 1 -0.000000988 0.000020033 0.000016533 14 1 -0.000006782 0.000013268 0.000002676 15 1 0.000001408 -0.000002142 -0.000010314 16 1 0.000016559 -0.000007273 -0.000009986 17 1 -0.000256762 -0.000233430 0.000141041 18 5 -0.000355963 0.000397336 -0.000235489 19 1 -0.000015570 0.000043276 -0.000024800 20 1 -0.000109363 0.000081480 -0.000069721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563158 RMS 0.000149848 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000356( 1) 3 C 2 -0.000396( 2) 1 -0.002250( 20) 4 C 3 -0.000060( 3) 2 -0.001949( 21) 1 -0.003574( 38) 0 5 C 4 0.000485( 4) 3 -0.000824( 22) 2 -0.001953( 39) 0 6 C 1 -0.000169( 5) 2 -0.000996( 23) 3 -0.001702( 40) 0 7 H 6 -0.000004( 6) 1 0.000049( 24) 2 -0.000010( 41) 0 8 C 5 -0.000416( 7) 6 -0.001125( 25) 1 0.000002( 42) 0 9 C 8 -0.000100( 8) 5 -0.000707( 26) 6 0.001789( 43) 0 10 H 9 -0.000082( 9) 8 0.000305( 27) 5 0.000348( 44) 0 11 H 9 -0.000284( 10) 8 0.000205( 28) 5 0.000320( 45) 0 12 H 8 -0.000013( 11) 5 0.000020( 29) 6 0.000020( 46) 0 13 H 4 0.000008( 12) 5 0.000030( 30) 6 0.000035( 47) 0 14 H 3 0.000003( 13) 4 0.000014( 31) 5 0.000024( 48) 0 15 H 2 -0.000006( 14) 1 -0.000017( 32) 6 0.000004( 49) 0 16 H 1 -0.000009( 15) 2 0.000035( 33) 3 -0.000013( 50) 0 17 H 9 -0.000305( 16) 2 -0.000504( 34) 3 0.000461( 51) 0 18 B 8 0.000002( 17) 2 -0.000934( 35) 3 -0.002243( 52) 0 19 H 18 0.000012( 18) 1 0.000069( 36) 2 0.000046( 53) 0 20 H 18 0.000063( 19) 19 -0.000201( 37) 1 -0.000200( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003574131 RMS 0.000889523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt189 Step number 1 out of a maximum of 20 Point Number: 189 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 7.39863 # OF POINTS ALONG THE PATH = 189 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.295953 -0.113377 -0.269320 2 6 0 -2.314760 -0.112676 1.120535 3 6 0 -1.110965 -0.061117 1.816992 4 6 0 0.096560 -0.008403 1.130358 5 6 0 0.133189 -0.012644 -0.267666 6 6 0 -1.084077 -0.066390 -0.952287 7 1 0 -1.082649 -0.074482 -2.037408 8 6 0 1.433772 0.057603 -1.039830 9 6 0 2.521761 -0.941623 -0.518384 10 1 0 3.321328 -1.062351 -1.250974 11 1 0 2.065577 -1.917902 -0.340344 12 1 0 1.232585 -0.218534 -2.078854 13 1 0 1.021192 0.039960 1.694052 14 1 0 -1.111614 -0.060146 2.900987 15 1 0 -3.255692 -0.152838 1.656132 16 1 0 -3.225139 -0.154771 -0.825949 17 1 0 2.976688 -0.620025 0.422436 18 5 0 2.211065 1.409482 -0.958925 19 1 0 2.146240 2.087970 0.019281 20 1 0 2.959714 1.722422 -1.833944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389983 0.000000 3 C 2.399922 1.391701 0.000000 4 C 2.773848 2.413593 1.390094 0.000000 5 C 2.431229 2.815948 2.428182 1.398510 0.000000 6 C 1.391868 2.411082 2.769415 2.394718 1.397616 7 H 2.144704 3.390009 3.854527 3.380775 2.148039 8 C 3.812318 4.329857 3.827690 2.549943 1.514163 9 C 4.894731 5.173505 4.407491 3.077475 2.575101 10 H 5.780833 6.188006 5.482709 4.144958 3.497572 11 H 4.720624 4.957858 4.265227 3.112263 2.714667 12 H 3.966869 4.778175 4.549135 3.410828 2.128724 13 H 3.857692 3.388332 2.138088 1.083990 2.153986 14 H 3.384721 2.149495 1.083996 2.144176 3.404725 15 H 2.151748 1.083434 2.152706 3.396305 3.899380 16 H 1.083945 2.149270 3.385800 3.857751 3.407381 17 H 5.341906 5.361359 4.355006 3.028263 2.988418 18 B 4.807063 5.208091 4.572118 3.293422 2.611101 19 H 4.966115 5.094716 4.296479 3.135357 2.923576 20 H 5.782753 6.317959 5.751589 4.469954 3.667823 6 7 8 9 10 6 C 0.000000 7 H 1.085152 0.000000 8 C 2.522420 2.710163 0.000000 9 C 3.735823 4.006388 1.566550 0.000000 10 H 4.526449 4.581416 2.204936 1.091132 0.000000 11 H 3.704442 4.023624 2.188853 1.092210 1.771476 12 H 2.580547 2.320081 1.093755 2.149396 2.400054 13 H 3.383279 4.285211 2.764895 2.847822 3.896010 14 H 3.853378 4.938501 4.692856 5.066608 6.155824 15 H 3.395178 4.286081 5.413277 6.223316 7.248148 16 H 2.146607 2.462589 4.668651 5.808666 6.622732 17 H 4.322752 4.777726 2.231141 1.093401 1.764859 18 B 3.610568 3.770123 1.561508 2.412117 2.725424 19 H 4.002519 4.396805 2.398273 3.099764 3.594287 20 H 4.508815 4.428426 2.393896 3.003271 2.868027 11 12 13 14 15 11 H 0.000000 12 H 2.569853 0.000000 13 H 3.010437 3.787655 0.000000 14 H 4.904286 5.506285 2.452667 0.000000 15 H 5.951240 5.839440 4.281395 2.480993 0.000000 16 H 5.597867 4.630890 4.941624 4.285556 2.482269 17 H 1.759671 3.075637 2.424161 4.813616 6.370465 18 B 3.387521 2.205017 3.213982 5.300842 6.258178 19 H 4.022791 3.249138 2.874881 4.851006 6.073004 20 H 4.035131 2.609648 4.362947 6.494062 7.370787 16 17 18 19 20 16 H 0.000000 17 H 6.343311 0.000000 18 B 5.658346 2.571621 0.000000 19 H 5.881838 2.861016 1.192239 0.000000 20 H 6.541583 3.252475 1.193342 2.056650 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5492462 1.0976080 0.9815651 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2691041565 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.30D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000068 -0.000026 -0.000043 Rot= 1.000000 -0.000042 0.000008 0.000005 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401362528 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17548273D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.24D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.50D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 4.33D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.41D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.44D-09 5.34D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.87D-12 2.29D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.41D-15 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 343 with 63 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 0.000149620 -0.000043373 -0.000050683 2 6 0.000051211 0.000001653 -0.000054795 3 6 -0.000001646 0.000103325 0.000031446 4 6 0.000042807 0.000135876 0.000118430 5 6 0.000146261 0.000025030 0.000119858 6 6 0.000198951 -0.000029748 0.000037518 7 1 0.000023483 -0.000006401 0.000003230 8 6 0.000217988 -0.000026749 0.000173615 9 6 -0.000272198 -0.000545238 -0.000034485 10 1 0.000115433 0.000167522 0.000146588 11 1 0.000020378 -0.000090860 -0.000325924 12 1 0.000011116 0.000011001 0.000010835 13 1 -0.000001089 0.000020308 0.000016153 14 1 -0.000006844 0.000013799 0.000002598 15 1 0.000001238 -0.000001835 -0.000010152 16 1 0.000016121 -0.000007558 -0.000009825 17 1 -0.000247895 -0.000226966 0.000131359 18 5 -0.000343887 0.000380556 -0.000216947 19 1 -0.000013000 0.000039614 -0.000021566 20 1 -0.000108049 0.000080045 -0.000067252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545238 RMS 0.000144511 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000357( 1) 3 C 2 -0.000381( 2) 1 -0.002186( 20) 4 C 3 -0.000046( 3) 2 -0.001865( 21) 1 -0.003468( 38) 0 5 C 4 0.000480( 4) 3 -0.000769( 22) 2 -0.001903( 39) 0 6 C 1 -0.000174( 5) 2 -0.000985( 23) 3 -0.001638( 40) 0 7 H 6 -0.000003( 6) 1 0.000048( 24) 2 -0.000011( 41) 0 8 C 5 -0.000399( 7) 6 -0.001125( 25) 1 0.000004( 42) 0 9 C 8 -0.000097( 8) 5 -0.000645( 26) 6 0.001733( 43) 0 10 H 9 -0.000081( 9) 8 0.000296( 27) 5 0.000332( 44) 0 11 H 9 -0.000275( 10) 8 0.000202( 28) 5 0.000302( 45) 0 12 H 8 -0.000012( 11) 5 0.000019( 29) 6 0.000021( 46) 0 13 H 4 0.000008( 12) 5 0.000029( 30) 6 0.000036( 47) 0 14 H 3 0.000003( 13) 4 0.000014( 31) 5 0.000025( 48) 0 15 H 2 -0.000006( 14) 1 -0.000017( 32) 6 0.000003( 49) 0 16 H 1 -0.000009( 15) 2 0.000034( 33) 3 -0.000013( 50) 0 17 H 9 -0.000297( 16) 2 -0.000477( 34) 3 0.000434( 51) 0 18 B 8 0.000001( 17) 2 -0.000926( 35) 3 -0.002135( 52) 0 19 H 18 0.000011( 18) 1 0.000070( 36) 2 0.000055( 53) 0 20 H 18 0.000061( 19) 19 -0.000198( 37) 1 -0.000197( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003468150 RMS 0.000860321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt190 Step number 1 out of a maximum of 20 Point Number: 190 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 7.43777 # OF POINTS ALONG THE PATH = 190 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.295548 -0.113499 -0.269458 2 6 0 -2.314623 -0.112669 1.120386 3 6 0 -1.110972 -0.060829 1.817077 4 6 0 0.096674 -0.008028 1.130680 5 6 0 0.133584 -0.012579 -0.267340 6 6 0 -1.083538 -0.066478 -0.952186 7 1 0 -1.081890 -0.074701 -2.037304 8 6 0 1.434360 0.057532 -1.039362 9 6 0 2.520997 -0.943051 -0.518517 10 1 0 3.325546 -1.057014 -1.246825 11 1 0 2.065804 -1.921618 -0.350695 12 1 0 1.232934 -0.218169 -2.078517 13 1 0 1.021157 0.040628 1.694575 14 1 0 -1.111839 -0.059686 2.901072 15 1 0 -3.255654 -0.152893 1.655802 16 1 0 -3.224620 -0.155023 -0.826268 17 1 0 2.969044 -0.627035 0.427357 18 5 0 2.210048 1.410598 -0.959545 19 1 0 2.145858 2.089207 0.018632 20 1 0 2.956241 1.725035 -1.836142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389975 0.000000 3 C 2.399922 1.391705 0.000000 4 C 2.773848 2.413588 1.390086 0.000000 5 C 2.431228 2.815940 2.428177 1.398514 0.000000 6 C 1.391868 2.411070 2.769405 2.394712 1.397607 7 H 2.144703 3.389997 3.854516 3.380766 2.148025 8 C 3.812376 4.329937 3.827789 2.550055 1.514249 9 C 4.893800 5.172886 4.407325 3.077573 2.574607 10 H 5.782919 6.189263 5.482935 4.144697 3.498407 11 H 4.722000 4.962310 4.272433 3.119899 2.717508 12 H 3.966589 4.777998 4.549099 3.410892 2.128661 13 H 3.857682 3.388306 2.138053 1.083980 2.154002 14 H 3.384719 2.149497 1.083995 2.144169 3.404722 15 H 2.151740 1.083434 2.152707 3.396299 3.899372 16 H 1.083945 2.149267 3.385802 3.857751 3.407378 17 H 5.335279 5.353690 4.347234 3.021315 2.983286 18 B 4.806192 5.207600 4.572078 3.293613 2.610801 19 H 4.965983 5.094900 4.296976 3.135952 2.923787 20 H 5.780656 6.316662 5.751308 4.470197 3.667129 6 7 8 9 10 6 C 0.000000 7 H 1.085151 0.000000 8 C 2.522456 2.710145 0.000000 9 C 3.734851 4.005189 1.566278 0.000000 10 H 4.528575 4.584243 2.204958 1.091202 0.000000 11 H 3.704280 4.020414 2.188612 1.092227 1.771310 12 H 2.580247 2.319631 1.093813 2.148990 2.402997 13 H 3.383275 4.285210 2.765038 2.848670 3.894466 14 H 3.853367 4.938489 4.692962 5.066697 6.155493 15 H 3.395167 4.286071 5.413356 6.222677 7.249474 16 H 2.146608 2.462590 4.668691 5.807564 6.625339 17 H 4.317497 4.773855 2.230506 1.093293 1.764898 18 B 3.609642 3.768890 1.561681 2.414716 2.723228 19 H 4.002307 4.396331 2.398600 3.102232 3.590509 20 H 4.506741 4.425609 2.394065 3.007367 2.867661 11 12 13 14 15 11 H 0.000000 12 H 2.565303 0.000000 13 H 3.020733 3.787882 0.000000 14 H 4.913064 5.506304 2.452625 0.000000 15 H 5.955866 5.839249 4.281362 2.480993 0.000000 16 H 5.597822 4.630540 4.941613 4.285556 2.482265 17 H 1.759874 3.075818 2.417826 4.805701 6.362449 18 B 3.390452 2.204480 3.214752 5.301040 6.257671 19 H 4.028589 3.248915 2.875832 4.851679 6.073193 20 H 4.037018 2.608559 4.364372 6.494282 7.369392 16 17 18 19 20 16 H 0.000000 17 H 6.336864 0.000000 18 B 5.657256 2.579054 0.000000 19 H 5.881535 2.867518 1.192250 0.000000 20 H 6.538922 3.264327 1.193356 2.056582 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5471075 1.0977150 0.9818377 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2656112632 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.31D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000067 -0.000025 -0.000044 Rot= 1.000000 -0.000042 0.000008 0.000005 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401387086 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17538620D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.24D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.51D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 4.33D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.41D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.44D-09 5.39D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.88D-12 2.30D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.43D-15 6.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 343 with 63 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 0.000144698 -0.000045566 -0.000049886 2 6 0.000048478 0.000003431 -0.000053943 3 6 -0.000003353 0.000106328 0.000030448 4 6 0.000040261 0.000136504 0.000115484 5 6 0.000141020 0.000022231 0.000116798 6 6 0.000192787 -0.000034322 0.000036521 7 1 0.000022852 -0.000007001 0.000003154 8 6 0.000208048 -0.000025716 0.000166262 9 6 -0.000258829 -0.000526334 -0.000043838 10 1 0.000109061 0.000159997 0.000142954 11 1 0.000022508 -0.000083974 -0.000314080 12 1 0.000010240 0.000011529 0.000010258 13 1 -0.000001182 0.000020550 0.000015724 14 1 -0.000006869 0.000014333 0.000002510 15 1 0.000001076 -0.000001515 -0.000009954 16 1 0.000015639 -0.000007866 -0.000009629 17 1 -0.000238571 -0.000220024 0.000121619 18 5 -0.000331006 0.000363101 -0.000197629 19 1 -0.000010449 0.000035865 -0.000018257 20 1 -0.000106409 0.000078447 -0.000064514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526334 RMS 0.000138941 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000356( 1) 3 C 2 -0.000365( 2) 1 -0.002116( 20) 4 C 3 -0.000032( 3) 2 -0.001776( 21) 1 -0.003355( 38) 0 5 C 4 0.000473( 4) 3 -0.000714( 22) 2 -0.001848( 39) 0 6 C 1 -0.000179( 5) 2 -0.000971( 23) 3 -0.001571( 40) 0 7 H 6 -0.000003( 6) 1 0.000047( 24) 2 -0.000012( 41) 0 8 C 5 -0.000382( 7) 6 -0.001120( 25) 1 0.000006( 42) 0 9 C 8 -0.000094( 8) 5 -0.000582( 26) 6 0.001675( 43) 0 10 H 9 -0.000080( 9) 8 0.000285( 27) 5 0.000316( 44) 0 11 H 9 -0.000266( 10) 8 0.000198( 28) 5 0.000284( 45) 0 12 H 8 -0.000012( 11) 5 0.000017( 29) 6 0.000022( 46) 0 13 H 4 0.000008( 12) 5 0.000029( 30) 6 0.000036( 47) 0 14 H 3 0.000003( 13) 4 0.000014( 31) 5 0.000026( 48) 0 15 H 2 -0.000006( 14) 1 -0.000016( 32) 6 0.000003( 49) 0 16 H 1 -0.000009( 15) 2 0.000033( 33) 3 -0.000014( 50) 0 17 H 9 -0.000288( 16) 2 -0.000449( 34) 3 0.000407( 51) 0 18 B 8 -0.000000( 17) 2 -0.000917( 35) 3 -0.002021( 52) 0 19 H 18 0.000011( 18) 1 0.000071( 36) 2 0.000065( 53) 0 20 H 18 0.000058( 19) 19 -0.000196( 37) 1 -0.000193( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003354963 RMS 0.000829388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt191 Step number 1 out of a maximum of 20 Point Number: 191 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 7.47692 # OF POINTS ALONG THE PATH = 191 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.295140 -0.113633 -0.269600 2 6 0 -2.314488 -0.112656 1.120233 3 6 0 -1.110984 -0.060520 1.817163 4 6 0 0.096786 -0.007636 1.131006 5 6 0 0.133981 -0.012520 -0.267009 6 6 0 -1.082995 -0.066584 -0.952082 7 1 0 -1.081122 -0.074951 -2.037199 8 6 0 1.434943 0.057461 -1.038897 9 6 0 2.520238 -0.944482 -0.518682 10 1 0 3.329726 -1.051708 -1.242633 11 1 0 2.066110 -1.925258 -0.361077 12 1 0 1.233267 -0.217772 -2.078186 13 1 0 1.021117 0.041332 1.695104 14 1 0 -1.112074 -0.059188 2.901157 15 1 0 -3.255621 -0.152940 1.655467 16 1 0 -3.224095 -0.155297 -0.826593 17 1 0 2.961400 -0.634098 0.432159 18 5 0 2.209030 1.411704 -0.960129 19 1 0 2.145545 2.090366 0.018070 20 1 0 2.952687 1.727702 -1.838337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389968 0.000000 3 C 2.399922 1.391708 0.000000 4 C 2.773850 2.413584 1.390078 0.000000 5 C 2.431226 2.815931 2.428172 1.398518 0.000000 6 C 1.391867 2.411056 2.769394 2.394705 1.397597 7 H 2.144701 3.389983 3.854505 3.380757 2.148009 8 C 3.812429 4.330013 3.827890 2.550173 1.514335 9 C 4.892875 5.172287 4.407191 3.077705 2.574124 10 H 5.784971 6.190485 5.483129 4.144412 3.499219 11 H 4.723437 4.966834 4.279708 3.127591 2.720393 12 H 3.966294 4.777813 4.549065 3.410962 2.128596 13 H 3.857672 3.388281 2.138019 1.083971 2.154019 14 H 3.384717 2.149500 1.083995 2.144163 3.404718 15 H 2.151732 1.083434 2.152709 3.396293 3.899363 16 H 1.083944 2.149264 3.385804 3.857752 3.407374 17 H 5.328655 5.346059 4.339532 3.014441 2.978169 18 B 4.805313 5.207091 4.572011 3.293774 2.610490 19 H 4.965889 5.095092 4.297444 3.136503 2.924003 20 H 5.778507 6.315313 5.750986 4.470410 3.666407 6 7 8 9 10 6 C 0.000000 7 H 1.085150 0.000000 8 C 2.522486 2.710114 0.000000 9 C 3.733876 4.003970 1.566008 0.000000 10 H 4.530672 4.587043 2.204987 1.091271 0.000000 11 H 3.704162 4.017224 2.188376 1.092242 1.771145 12 H 2.579930 2.319154 1.093869 2.148594 2.405979 13 H 3.383272 4.285208 2.765190 2.849568 3.892905 14 H 3.853356 4.938478 4.693072 5.066826 6.155134 15 H 3.395155 4.286059 5.413433 6.222058 7.250762 16 H 2.146609 2.462592 4.668723 5.806461 6.627911 17 H 4.312230 4.769943 2.229873 1.093188 1.764933 18 B 3.608715 3.767668 1.561854 2.417300 2.721060 19 H 4.002137 4.395920 2.398924 3.104642 3.586682 20 H 4.504623 4.422750 2.394233 3.011490 2.867428 11 12 13 14 15 11 H 0.000000 12 H 2.560781 0.000000 13 H 3.031067 3.788121 0.000000 14 H 4.921914 5.506326 2.452585 0.000000 15 H 5.960569 5.839048 4.281332 2.480993 0.000000 16 H 5.597833 4.630169 4.941604 4.285556 2.482261 17 H 1.760074 3.075972 2.411625 4.797881 6.354474 18 B 3.393318 2.203942 3.215480 5.301205 6.257145 19 H 4.034266 3.248699 2.876685 4.852303 6.073391 20 H 4.038866 2.607451 4.365777 6.494463 7.367941 16 17 18 19 20 16 H 0.000000 17 H 6.330408 0.000000 18 B 5.656163 2.586471 0.000000 19 H 5.881284 2.873986 1.192261 0.000000 20 H 6.536203 3.276176 1.193369 2.056514 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5449767 1.0978207 0.9821113 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2622026322 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.32D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000067 -0.000025 -0.000045 Rot= 1.000000 -0.000043 0.000007 0.000005 Ang= -0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401410654 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17523684D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.23D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.51D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 4.34D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.40D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.45D-09 5.44D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.90D-12 2.31D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.45D-15 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 343 with 63 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 0.000139399 -0.000047920 -0.000048898 2 6 0.000045706 0.000005263 -0.000052890 3 6 -0.000004914 0.000109335 0.000029321 4 6 0.000037700 0.000136982 0.000112103 5 6 0.000135432 0.000019442 0.000113295 6 6 0.000186082 -0.000039053 0.000035384 7 1 0.000022151 -0.000007619 0.000003067 8 6 0.000197705 -0.000024557 0.000158418 9 6 -0.000245043 -0.000506469 -0.000053065 10 1 0.000102545 0.000152260 0.000138871 11 1 0.000024424 -0.000077082 -0.000301672 12 1 0.000009358 0.000012023 0.000009652 13 1 -0.000001266 0.000020757 0.000015245 14 1 -0.000006858 0.000014869 0.000002410 15 1 0.000000922 -0.000001182 -0.000009717 16 1 0.000015114 -0.000008196 -0.000009396 17 1 -0.000228778 -0.000212596 0.000111834 18 5 -0.000317316 0.000345017 -0.000177572 19 1 -0.000007922 0.000032035 -0.000014880 20 1 -0.000104440 0.000076691 -0.000061510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506469 RMS 0.000133151 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000353( 1) 3 C 2 -0.000348( 2) 1 -0.002039( 20) 4 C 3 -0.000019( 3) 2 -0.001684( 21) 1 -0.003235( 38) 0 5 C 4 0.000463( 4) 3 -0.000658( 22) 2 -0.001790( 39) 0 6 C 1 -0.000182( 5) 2 -0.000954( 23) 3 -0.001502( 40) 0 7 H 6 -0.000003( 6) 1 0.000045( 24) 2 -0.000013( 41) 0 8 C 5 -0.000365( 7) 6 -0.001112( 25) 1 0.000010( 42) 0 9 C 8 -0.000091( 8) 5 -0.000518( 26) 6 0.001613( 43) 0 10 H 9 -0.000079( 9) 8 0.000274( 27) 5 0.000299( 44) 0 11 H 9 -0.000257( 10) 8 0.000194( 28) 5 0.000265( 45) 0 12 H 8 -0.000011( 11) 5 0.000015( 29) 6 0.000022( 46) 0 13 H 4 0.000007( 12) 5 0.000028( 30) 6 0.000037( 47) 0 14 H 3 0.000002( 13) 4 0.000014( 31) 5 0.000026( 48) 0 15 H 2 -0.000006( 14) 1 -0.000016( 32) 6 0.000002( 49) 0 16 H 1 -0.000008( 15) 2 0.000032( 33) 3 -0.000014( 50) 0 17 H 9 -0.000279( 16) 2 -0.000421( 34) 3 0.000380( 51) 0 18 B 8 -0.000001( 17) 2 -0.000907( 35) 3 -0.001902( 52) 0 19 H 18 0.000010( 18) 1 0.000071( 36) 2 0.000075( 53) 0 20 H 18 0.000056( 19) 19 -0.000192( 37) 1 -0.000188( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003234647 RMS 0.000796766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt192 Step number 1 out of a maximum of 20 Point Number: 192 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 7.51606 # OF POINTS ALONG THE PATH = 192 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.294731 -0.113780 -0.269744 2 6 0 -2.314355 -0.112638 1.120076 3 6 0 -1.111001 -0.060188 1.817249 4 6 0 0.096895 -0.007225 1.131336 5 6 0 0.134379 -0.012467 -0.266675 6 6 0 -1.082447 -0.066708 -0.951978 7 1 0 -1.080345 -0.075235 -2.037092 8 6 0 1.435521 0.057391 -1.038435 9 6 0 2.519487 -0.945918 -0.518881 10 1 0 3.333866 -1.046434 -1.238402 11 1 0 2.066495 -1.928822 -0.371489 12 1 0 1.233584 -0.217340 -2.077864 13 1 0 1.021073 0.042075 1.695638 14 1 0 -1.112318 -0.058648 2.901242 15 1 0 -3.255591 -0.152976 1.655125 16 1 0 -3.223567 -0.155596 -0.826924 17 1 0 2.953760 -0.641214 0.436836 18 5 0 2.208012 1.412800 -0.960672 19 1 0 2.145308 2.091440 0.017606 20 1 0 2.949049 1.730426 -1.840524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389960 0.000000 3 C 2.399923 1.391712 0.000000 4 C 2.773852 2.413580 1.390070 0.000000 5 C 2.431224 2.815921 2.428166 1.398523 0.000000 6 C 1.391865 2.411040 2.769382 2.394700 1.397587 7 H 2.144699 3.389969 3.854492 3.380748 2.147992 8 C 3.812475 4.330087 3.827993 2.550295 1.514419 9 C 4.891955 5.171709 4.407093 3.077875 2.573651 10 H 5.786989 6.191671 5.483295 4.144103 3.500008 11 H 4.724935 4.971432 4.287056 3.135337 2.723320 12 H 3.965984 4.777620 4.549031 3.411037 2.128528 13 H 3.857665 3.388258 2.137987 1.083961 2.154037 14 H 3.384715 2.149502 1.083995 2.144156 3.404715 15 H 2.151723 1.083434 2.152710 3.396287 3.899353 16 H 1.083943 2.149260 3.385807 3.857754 3.407369 17 H 5.322038 5.338468 4.331906 3.007648 2.973072 18 B 4.804427 5.206561 4.571913 3.293901 2.610167 19 H 4.965835 5.095292 4.297879 3.137003 2.924223 20 H 5.776303 6.313910 5.750618 4.470589 3.665657 6 7 8 9 10 6 C 0.000000 7 H 1.085149 0.000000 8 C 2.522507 2.710071 0.000000 9 C 3.732897 4.002730 1.565742 0.000000 10 H 4.532739 4.589814 2.205023 1.091341 0.000000 11 H 3.704089 4.014053 2.188147 1.092257 1.770982 12 H 2.579595 2.318647 1.093923 2.148208 2.408999 13 H 3.383269 4.285206 2.765350 2.850521 3.891330 14 H 3.853344 4.938465 4.693187 5.067001 6.154748 15 H 3.395141 4.286048 5.413507 6.221462 7.252014 16 H 2.146609 2.462593 4.668747 5.805357 6.630447 17 H 4.306951 4.765989 2.229242 1.093084 1.764966 18 B 3.607789 3.766459 1.562025 2.419866 2.718917 19 H 4.002013 4.395577 2.399245 3.106989 3.582803 20 H 4.502463 4.419849 2.394402 3.015640 2.867331 11 12 13 14 15 11 H 0.000000 12 H 2.556291 0.000000 13 H 3.041440 3.788373 0.000000 14 H 4.930838 5.506354 2.452546 0.000000 15 H 5.965349 5.838839 4.281302 2.480993 0.000000 16 H 5.597901 4.629779 4.941595 4.285556 2.482257 17 H 1.760274 3.076099 2.405565 4.790163 6.346545 18 B 3.396116 2.203403 3.216162 5.301333 6.256597 19 H 4.039816 3.248492 2.877429 4.852871 6.073597 20 H 4.040676 2.606328 4.367157 6.494600 7.366432 16 17 18 19 20 16 H 0.000000 17 H 6.323944 0.000000 18 B 5.655068 2.593866 0.000000 19 H 5.881090 2.880407 1.192272 0.000000 20 H 6.533425 3.288019 1.193382 2.056447 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5428553 1.0979248 0.9823859 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2588823075 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.33D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000067 -0.000024 -0.000046 Rot= 1.000000 -0.000043 0.000007 0.000005 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401433194 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17503538D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.23D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.51D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 4.34D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.40D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.45D-09 5.48D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.91D-12 2.31D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.48D-15 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 343 with 63 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 0.000133726 -0.000050436 -0.000047716 2 6 0.000042900 0.000007144 -0.000051632 3 6 -0.000006324 0.000112322 0.000028065 4 6 0.000035128 0.000137293 0.000108286 5 6 0.000129503 0.000016675 0.000109350 6 6 0.000178842 -0.000043937 0.000034107 7 1 0.000021380 -0.000008255 0.000002968 8 6 0.000186980 -0.000023256 0.000150105 9 6 -0.000230885 -0.000485672 -0.000062142 10 1 0.000095883 0.000144299 0.000134319 11 1 0.000026105 -0.000070198 -0.000288683 12 1 0.000008473 0.000012479 0.000009016 13 1 -0.000001340 0.000020927 0.000014716 14 1 -0.000006810 0.000015403 0.000002299 15 1 0.000000776 -0.000000834 -0.000009442 16 1 0.000014545 -0.000008549 -0.000009126 17 1 -0.000218501 -0.000204672 0.000102016 18 5 -0.000302816 0.000326351 -0.000156818 19 1 -0.000005424 0.000028134 -0.000011445 20 1 -0.000102140 0.000074782 -0.000058243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485672 RMS 0.000127157 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000350( 1) 3 C 2 -0.000330( 2) 1 -0.001955( 20) 4 C 3 -0.000006( 3) 2 -0.001587( 21) 1 -0.003107( 38) 0 5 C 4 0.000452( 4) 3 -0.000602( 22) 2 -0.001728( 39) 0 6 C 1 -0.000185( 5) 2 -0.000933( 23) 3 -0.001431( 40) 0 7 H 6 -0.000003( 6) 1 0.000044( 24) 2 -0.000015( 41) 0 8 C 5 -0.000346( 7) 6 -0.001099( 25) 1 0.000014( 42) 0 9 C 8 -0.000088( 8) 5 -0.000453( 26) 6 0.001549( 43) 0 10 H 9 -0.000077( 9) 8 0.000263( 27) 5 0.000282( 44) 0 11 H 9 -0.000246( 10) 8 0.000189( 28) 5 0.000247( 45) 0 12 H 8 -0.000010( 11) 5 0.000014( 29) 6 0.000023( 46) 0 13 H 4 0.000007( 12) 5 0.000027( 30) 6 0.000037( 47) 0 14 H 3 0.000002( 13) 4 0.000014( 31) 5 0.000027( 48) 0 15 H 2 -0.000005( 14) 1 -0.000016( 32) 6 0.000001( 49) 0 16 H 1 -0.000008( 15) 2 0.000031( 33) 3 -0.000015( 50) 0 17 H 9 -0.000268( 16) 2 -0.000393( 34) 3 0.000352( 51) 0 18 B 8 -0.000001( 17) 2 -0.000897( 35) 3 -0.001778( 52) 0 19 H 18 0.000009( 18) 1 0.000071( 36) 2 0.000084( 53) 0 20 H 18 0.000053( 19) 19 -0.000189( 37) 1 -0.000183( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003107337 RMS 0.000762515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt193 Step number 1 out of a maximum of 20 Point Number: 193 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 7.55521 # OF POINTS ALONG THE PATH = 193 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.294319 -0.113943 -0.269892 2 6 0 -2.314225 -0.112613 1.119916 3 6 0 -1.111023 -0.059829 1.817336 4 6 0 0.097002 -0.006793 1.131670 5 6 0 0.134777 -0.012420 -0.266337 6 6 0 -1.081897 -0.066854 -0.951873 7 1 0 -1.079560 -0.075556 -2.036984 8 6 0 1.436094 0.057321 -1.037977 9 6 0 2.518744 -0.947359 -0.519119 10 1 0 3.337964 -1.041193 -1.234137 11 1 0 2.066957 -1.932309 -0.381932 12 1 0 1.233884 -0.216870 -2.077550 13 1 0 1.021025 0.042860 1.696178 14 1 0 -1.112571 -0.058061 2.901327 15 1 0 -3.255565 -0.153000 1.654777 16 1 0 -3.223034 -0.155923 -0.827260 17 1 0 2.946127 -0.648381 0.441385 18 5 0 2.206994 1.413886 -0.961171 19 1 0 2.145152 2.092421 0.017249 20 1 0 2.945326 1.733213 -1.842696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389952 0.000000 3 C 2.399925 1.391716 0.000000 4 C 2.773856 2.413576 1.390062 0.000000 5 C 2.431220 2.815910 2.428159 1.398529 0.000000 6 C 1.391863 2.411024 2.769371 2.394695 1.397576 7 H 2.144697 3.389954 3.854480 3.380739 2.147974 8 C 3.812515 4.330158 3.828098 2.550421 1.514502 9 C 4.891041 5.171153 4.407033 3.078085 2.573190 10 H 5.788970 6.192824 5.483434 4.143774 3.500774 11 H 4.726493 4.976102 4.294474 3.143140 2.726290 12 H 3.965657 4.777419 4.548998 3.411118 2.128457 13 H 3.857658 3.388235 2.137955 1.083952 2.154056 14 H 3.384713 2.149505 1.083994 2.144150 3.404711 15 H 2.151714 1.083434 2.152712 3.396281 3.899342 16 H 1.083943 2.149257 3.385810 3.857757 3.407363 17 H 5.315431 5.330924 4.324360 3.000940 2.967996 18 B 4.803535 5.206010 4.571779 3.293991 2.609832 19 H 4.965823 5.095497 4.298275 3.137444 2.924445 20 H 5.774044 6.312449 5.750200 4.470730 3.664877 6 7 8 9 10 6 C 0.000000 7 H 1.085148 0.000000 8 C 2.522521 2.710016 0.000000 9 C 3.731914 4.001468 1.565480 0.000000 10 H 4.534774 4.592552 2.205068 1.091410 0.000000 11 H 3.704057 4.010897 2.187924 1.092272 1.770819 12 H 2.579243 2.318111 1.093975 2.147833 2.412054 13 H 3.383266 4.285204 2.765519 2.851533 3.889746 14 H 3.853332 4.938452 4.693306 5.067224 6.154338 15 H 3.395126 4.286035 5.413578 6.220891 7.253229 16 H 2.146609 2.462594 4.668763 5.804252 6.632944 17 H 4.301664 4.761994 2.228615 1.092983 1.764996 18 B 3.606866 3.765268 1.562195 2.422411 2.716803 19 H 4.001938 4.395311 2.399562 3.109265 3.578870 20 H 4.500259 4.416911 2.394571 3.019817 2.867375 11 12 13 14 15 11 H 0.000000 12 H 2.551835 0.000000 13 H 3.051853 3.788640 0.000000 14 H 4.939838 5.506386 2.452509 0.000000 15 H 5.970206 5.838621 4.281273 2.480992 0.000000 16 H 5.598024 4.629369 4.941588 4.285557 2.482253 17 H 1.760471 3.076200 2.399654 4.782554 6.338667 18 B 3.398845 2.202864 3.216790 5.301418 6.256026 19 H 4.045233 3.248295 2.878049 4.853374 6.073809 20 H 4.042451 2.605190 4.368508 6.494686 7.364861 16 17 18 19 20 16 H 0.000000 17 H 6.317477 0.000000 18 B 5.653975 2.601235 0.000000 19 H 5.880958 2.886771 1.192283 0.000000 20 H 6.530590 3.299851 1.193395 2.056381 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5407447 1.0980270 0.9826617 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2556540515 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.33D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000067 -0.000023 -0.000047 Rot= 1.000000 -0.000043 0.000007 0.000005 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401454666 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17477849D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.23D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.52D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 4.35D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.39D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.45D-09 5.53D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.93D-12 2.32D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.51D-15 6.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 343 with 63 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 0.000127683 -0.000053115 -0.000046336 2 6 0.000040065 0.000009066 -0.000050167 3 6 -0.000007575 0.000115266 0.000026682 4 6 0.000032550 0.000137420 0.000104031 5 6 0.000123237 0.000013944 0.000104963 6 6 0.000171069 -0.000048966 0.000032689 7 1 0.000020538 -0.000008907 0.000002858 8 6 0.000175900 -0.000021797 0.000141349 9 6 -0.000216409 -0.000463977 -0.000071039 10 1 0.000089076 0.000136107 0.000129275 11 1 0.000027526 -0.000063339 -0.000275103 12 1 0.000007587 0.000012900 0.000008355 13 1 -0.000001403 0.000021061 0.000014133 14 1 -0.000006723 0.000015932 0.000002176 15 1 0.000000640 -0.000000473 -0.000009130 16 1 0.000013933 -0.000008924 -0.000008819 17 1 -0.000207728 -0.000196247 0.000092183 18 5 -0.000287503 0.000307154 -0.000135418 19 1 -0.000002960 0.000024175 -0.000007966 20 1 -0.000099505 0.000072720 -0.000054717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463977 RMS 0.000120977 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000345( 1) 3 C 2 -0.000311( 2) 1 -0.001865( 20) 4 C 3 0.000006( 3) 2 -0.001486( 21) 1 -0.002973( 38) 0 5 C 4 0.000439( 4) 3 -0.000545( 22) 2 -0.001663( 39) 0 6 C 1 -0.000187( 5) 2 -0.000909( 23) 3 -0.001358( 40) 0 7 H 6 -0.000003( 6) 1 0.000042( 24) 2 -0.000016( 41) 0 8 C 5 -0.000328( 7) 6 -0.001082( 25) 1 0.000020( 42) 0 9 C 8 -0.000085( 8) 5 -0.000388( 26) 6 0.001483( 43) 0 10 H 9 -0.000076( 9) 8 0.000250( 27) 5 0.000265( 44) 0 11 H 9 -0.000236( 10) 8 0.000184( 28) 5 0.000228( 45) 0 12 H 8 -0.000010( 11) 5 0.000012( 29) 6 0.000024( 46) 0 13 H 4 0.000007( 12) 5 0.000026( 30) 6 0.000037( 47) 0 14 H 3 0.000002( 13) 4 0.000014( 31) 5 0.000028( 48) 0 15 H 2 -0.000005( 14) 1 -0.000015( 32) 6 0.000001( 49) 0 16 H 1 -0.000008( 15) 2 0.000030( 33) 3 -0.000016( 50) 0 17 H 9 -0.000257( 16) 2 -0.000364( 34) 3 0.000325( 51) 0 18 B 8 -0.000001( 17) 2 -0.000885( 35) 3 -0.001649( 52) 0 19 H 18 0.000009( 18) 1 0.000070( 36) 2 0.000094( 53) 0 20 H 18 0.000049( 19) 19 -0.000185( 37) 1 -0.000177( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002973215 RMS 0.000726708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt194 Step number 1 out of a maximum of 20 Point Number: 194 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 7.59435 # OF POINTS ALONG THE PATH = 194 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.293906 -0.114124 -0.270043 2 6 0 -2.314096 -0.112579 1.119753 3 6 0 -1.111050 -0.059442 1.817422 4 6 0 0.097106 -0.006337 1.132008 5 6 0 0.135176 -0.012379 -0.265996 6 6 0 -1.081343 -0.067025 -0.951767 7 1 0 -1.078767 -0.075922 -2.036874 8 6 0 1.436660 0.057253 -1.037523 9 6 0 2.518009 -0.948804 -0.519399 10 1 0 3.342018 -1.035989 -1.229848 11 1 0 2.067496 -1.935718 -0.392405 12 1 0 1.234165 -0.216359 -2.077246 13 1 0 1.020971 0.043693 1.696723 14 1 0 -1.112834 -0.057421 2.901412 15 1 0 -3.255543 -0.153012 1.654424 16 1 0 -3.222497 -0.156283 -0.827603 17 1 0 2.938507 -0.655599 0.445798 18 5 0 2.205977 1.414960 -0.961617 19 1 0 2.145083 2.093299 0.017011 20 1 0 2.941515 1.736068 -1.844847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389943 0.000000 3 C 2.399927 1.391721 0.000000 4 C 2.773861 2.413573 1.390055 0.000000 5 C 2.431216 2.815897 2.428152 1.398535 0.000000 6 C 1.391860 2.411006 2.769358 2.394691 1.397565 7 H 2.144695 3.389938 3.854466 3.380730 2.147954 8 C 3.812548 4.330226 3.828205 2.550552 1.514584 9 C 4.890133 5.170622 4.407013 3.078338 2.572742 10 H 5.790915 6.193943 5.483548 4.143428 3.501517 11 H 4.728108 4.980844 4.301964 3.150997 2.729299 12 H 3.965315 4.777210 4.548966 3.411206 2.128383 13 H 3.857653 3.388214 2.137924 1.083944 2.154076 14 H 3.384712 2.149508 1.083994 2.144145 3.404707 15 H 2.151704 1.083434 2.152713 3.396275 3.899329 16 H 1.083942 2.149254 3.385815 3.857761 3.407357 17 H 5.308839 5.323432 4.316904 2.994325 2.962946 18 B 4.802637 5.205434 4.571606 3.294038 2.609483 19 H 4.965857 5.095705 4.298624 3.137817 2.924670 20 H 5.771729 6.310927 5.749726 4.470828 3.664066 6 7 8 9 10 6 C 0.000000 7 H 1.085147 0.000000 8 C 2.522527 2.709947 0.000000 9 C 3.730927 4.000182 1.565222 0.000000 10 H 4.536776 4.595253 2.205120 1.091480 0.000000 11 H 3.704063 4.007754 2.187707 1.092285 1.770657 12 H 2.578872 2.317543 1.094026 2.147469 2.415144 13 H 3.383265 4.285202 2.765698 2.852607 3.888159 14 H 3.853320 4.938439 4.693430 5.067498 6.153910 15 H 3.395110 4.286022 5.413646 6.220345 7.254411 16 H 2.146608 2.462595 4.668770 5.803145 6.635400 17 H 4.296371 4.757959 2.227991 1.092883 1.765023 18 B 3.605946 3.764100 1.562363 2.424933 2.714717 19 H 4.001919 4.395130 2.399872 3.111463 3.574878 20 H 4.498014 4.413938 2.394740 3.024022 2.867565 11 12 13 14 15 11 H 0.000000 12 H 2.547415 0.000000 13 H 3.062309 3.788921 0.000000 14 H 4.948912 5.506424 2.452474 0.000000 15 H 5.975140 5.838395 4.281245 2.480991 0.000000 16 H 5.598197 4.628937 4.941582 4.285557 2.482249 17 H 1.760667 3.076275 2.393901 4.775062 6.330847 18 B 3.401503 2.202328 3.217357 5.301454 6.255430 19 H 4.050508 3.248108 2.878531 4.853801 6.074026 20 H 4.044194 2.604040 4.369821 6.494715 7.363223 16 17 18 19 20 16 H 0.000000 17 H 6.311009 0.000000 18 B 5.652884 2.608569 0.000000 19 H 5.880893 2.893064 1.192294 0.000000 20 H 6.527697 3.311667 1.193408 2.056316 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5386463 1.0981272 0.9829388 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2525214168 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000067 -0.000023 -0.000048 Rot= 1.000000 -0.000044 0.000007 0.000005 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401475032 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17445797D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.23D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.52D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 4.35D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.39D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-09 5.58D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.95D-12 2.33D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.54D-15 6.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 343 with 63 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 0.000121278 -0.000055955 -0.000044756 2 6 0.000037208 0.000011017 -0.000048491 3 6 -0.000008658 0.000118141 0.000025174 4 6 0.000029974 0.000137355 0.000099337 5 6 0.000116640 0.000011267 0.000100135 6 6 0.000162772 -0.000054127 0.000031129 7 1 0.000019625 -0.000009573 0.000002736 8 6 0.000164495 -0.000020165 0.000132184 9 6 -0.000201675 -0.000441424 -0.000079721 10 1 0.000082129 0.000127680 0.000123719 11 1 0.000028665 -0.000056530 -0.000260930 12 1 0.000006704 0.000013284 0.000007669 13 1 -0.000001453 0.000021157 0.000013495 14 1 -0.000006597 0.000016452 0.000002042 15 1 0.000000512 -0.000000100 -0.000008778 16 1 0.000013280 -0.000009321 -0.000008474 17 1 -0.000196457 -0.000187320 0.000082358 18 5 -0.000271374 0.000287482 -0.000113435 19 1 -0.000000538 0.000020171 -0.000004458 20 1 -0.000096530 0.000070508 -0.000050937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441424 RMS 0.000114636 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000338( 1) 3 C 2 -0.000291( 2) 1 -0.001769( 20) 4 C 3 0.000018( 3) 2 -0.001382( 21) 1 -0.002833( 38) 0 5 C 4 0.000424( 4) 3 -0.000488( 22) 2 -0.001594( 39) 0 6 C 1 -0.000188( 5) 2 -0.000881( 23) 3 -0.001284( 40) 0 7 H 6 -0.000003( 6) 1 0.000040( 24) 2 -0.000017( 41) 0 8 C 5 -0.000308( 7) 6 -0.001061( 25) 1 0.000026( 42) 0 9 C 8 -0.000082( 8) 5 -0.000323( 26) 6 0.001414( 43) 0 10 H 9 -0.000073( 9) 8 0.000237( 27) 5 0.000247( 44) 0 11 H 9 -0.000225( 10) 8 0.000177( 28) 5 0.000209( 45) 0 12 H 8 -0.000009( 11) 5 0.000011( 29) 6 0.000025( 46) 0 13 H 4 0.000006( 12) 5 0.000025( 30) 6 0.000037( 47) 0 14 H 3 0.000002( 13) 4 0.000013( 31) 5 0.000029( 48) 0 15 H 2 -0.000005( 14) 1 -0.000015( 32) 6 0.000000( 49) 0 16 H 1 -0.000007( 15) 2 0.000029( 33) 3 -0.000016( 50) 0 17 H 9 -0.000246( 16) 2 -0.000335( 34) 3 0.000297( 51) 0 18 B 8 -0.000001( 17) 2 -0.000872( 35) 3 -0.001515( 52) 0 19 H 18 0.000008( 18) 1 0.000069( 36) 2 0.000103( 53) 0 20 H 18 0.000046( 19) 19 -0.000181( 37) 1 -0.000170( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002832522 RMS 0.000689442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt195 Step number 1 out of a maximum of 20 Point Number: 195 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 7.63350 # OF POINTS ALONG THE PATH = 195 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.293492 -0.114326 -0.270197 2 6 0 -2.313971 -0.112537 1.119586 3 6 0 -1.111082 -0.059022 1.817507 4 6 0 0.097207 -0.005855 1.132348 5 6 0 0.135575 -0.012345 -0.265652 6 6 0 -1.080786 -0.067225 -0.951661 7 1 0 -1.077966 -0.076337 -2.036764 8 6 0 1.437220 0.057187 -1.037076 9 6 0 2.517283 -0.950255 -0.519725 10 1 0 3.346022 -1.030826 -1.225543 11 1 0 2.068110 -1.939048 -0.402908 12 1 0 1.234426 -0.215802 -2.076955 13 1 0 1.020913 0.044578 1.697272 14 1 0 -1.113107 -0.056722 2.901497 15 1 0 -3.255524 -0.153008 1.654065 16 1 0 -3.221957 -0.156682 -0.827950 17 1 0 2.930909 -0.662867 0.450070 18 5 0 2.204963 1.416022 -0.962005 19 1 0 2.145109 2.094061 0.016909 20 1 0 2.937613 1.738999 -1.846968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389935 0.000000 3 C 2.399930 1.391726 0.000000 4 C 2.773867 2.413570 1.390047 0.000000 5 C 2.431211 2.815883 2.428144 1.398542 0.000000 6 C 1.391857 2.410987 2.769346 2.394687 1.397553 7 H 2.144692 3.389921 3.854453 3.380721 2.147933 8 C 3.812575 4.330292 3.828314 2.550688 1.514665 9 C 4.889233 5.170118 4.407038 3.078637 2.572307 10 H 5.792821 6.195030 5.483642 4.143069 3.502238 11 H 4.729777 4.985655 4.309525 3.158909 2.732347 12 H 3.964956 4.776992 4.548937 3.411301 2.128306 13 H 3.857650 3.388194 2.137894 1.083935 2.154097 14 H 3.384711 2.149511 1.083994 2.144139 3.404703 15 H 2.151695 1.083434 2.152715 3.396270 3.899315 16 H 1.083941 2.149251 3.385819 3.857767 3.407349 17 H 5.302268 5.316002 4.309548 2.987814 2.957927 18 B 4.801735 5.204832 4.571388 3.294037 2.609119 19 H 4.965942 5.095916 4.298918 3.138113 2.924895 20 H 5.769357 6.309339 5.749191 4.470878 3.663221 6 7 8 9 10 6 C 0.000000 7 H 1.085145 0.000000 8 C 2.522525 2.709865 0.000000 9 C 3.729935 3.998869 1.564969 0.000000 10 H 4.538741 4.597913 2.205180 1.091549 0.000000 11 H 3.704106 4.004619 2.187498 1.092298 1.770496 12 H 2.578482 2.316943 1.094074 2.147116 2.418265 13 H 3.383265 4.285200 2.765886 2.853750 3.886576 14 H 3.853307 4.938425 4.693559 5.067829 6.153468 15 H 3.395092 4.286008 5.413711 6.219829 7.255558 16 H 2.146606 2.462597 4.668769 5.802037 6.637813 17 H 4.291076 4.753887 2.227372 1.092786 1.765047 18 B 3.605035 3.762959 1.562529 2.427430 2.712661 19 H 4.001960 4.395044 2.400176 3.113574 3.570825 20 H 4.495727 4.410935 2.394911 3.028257 2.867908 11 12 13 14 15 11 H 0.000000 12 H 2.543038 0.000000 13 H 3.072808 3.789218 0.000000 14 H 4.958062 5.506469 2.452440 0.000000 15 H 5.980147 5.838160 4.281218 2.480990 0.000000 16 H 5.598419 4.628483 4.941578 4.285558 2.482245 17 H 1.760861 3.076325 2.388320 4.767700 6.323094 18 B 3.404087 2.201795 3.217854 5.301434 6.254806 19 H 4.055631 3.247934 2.878856 4.854141 6.074244 20 H 4.045909 2.602881 4.371091 6.494680 7.361514 16 17 18 19 20 16 H 0.000000 17 H 6.304547 0.000000 18 B 5.651798 2.615861 0.000000 19 H 5.880903 2.899268 1.192305 0.000000 20 H 6.524746 3.323460 1.193420 2.056251 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5365619 1.0982250 0.9832175 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2494879995 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.35D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000066 -0.000022 -0.000049 Rot= 1.000000 -0.000044 0.000007 0.000005 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401494255 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17405937D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.23D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.52D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 4.35D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.38D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-09 5.62D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.97D-12 2.34D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.57D-15 6.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 343 with 63 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 0.000114518 -0.000058957 -0.000042971 2 6 0.000034341 0.000012981 -0.000046600 3 6 -0.000009561 0.000120917 0.000023544 4 6 0.000027406 0.000137088 0.000094203 5 6 0.000109719 0.000008668 0.000094870 6 6 0.000153957 -0.000059405 0.000029427 7 1 0.000018642 -0.000010251 0.000002602 8 6 0.000152799 -0.000018345 0.000122647 9 6 -0.000186758 -0.000418064 -0.000088145 10 1 0.000075058 0.000119027 0.000117640 11 1 0.000029497 -0.000049800 -0.000246179 12 1 0.000005829 0.000013631 0.000006963 13 1 -0.000001487 0.000021215 0.000012797 14 1 -0.000006431 0.000016960 0.000001897 15 1 0.000000396 0.000000284 -0.000008387 16 1 0.000012584 -0.000009738 -0.000008091 17 1 -0.000184697 -0.000177894 0.000072577 18 5 -0.000254433 0.000267399 -0.000090944 19 1 0.000001832 0.000016142 -0.000000941 20 1 -0.000093212 0.000068144 -0.000046909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418064 RMS 0.000108166 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000331( 1) 3 C 2 -0.000270( 2) 1 -0.001668( 20) 4 C 3 0.000029( 3) 2 -0.001275( 21) 1 -0.002686( 38) 0 5 C 4 0.000407( 4) 3 -0.000431( 22) 2 -0.001521( 39) 0 6 C 1 -0.000188( 5) 2 -0.000850( 23) 3 -0.001208( 40) 0 7 H 6 -0.000003( 6) 1 0.000038( 24) 2 -0.000018( 41) 0 8 C 5 -0.000289( 7) 6 -0.001035( 25) 1 0.000033( 42) 0 9 C 8 -0.000079( 8) 5 -0.000257( 26) 6 0.001344( 43) 0 10 H 9 -0.000071( 9) 8 0.000222( 27) 5 0.000229( 44) 0 11 H 9 -0.000213( 10) 8 0.000170( 28) 5 0.000191( 45) 0 12 H 8 -0.000008( 11) 5 0.000009( 29) 6 0.000025( 46) 0 13 H 4 0.000006( 12) 5 0.000024( 30) 6 0.000037( 47) 0 14 H 3 0.000002( 13) 4 0.000013( 31) 5 0.000030( 48) 0 15 H 2 -0.000005( 14) 1 -0.000014( 32) 6 -0.000001( 49) 0 16 H 1 -0.000007( 15) 2 0.000027( 33) 3 -0.000017( 50) 0 17 H 9 -0.000233( 16) 2 -0.000305( 34) 3 0.000268( 51) 0 18 B 8 0.000000( 17) 2 -0.000858( 35) 3 -0.001378( 52) 0 19 H 18 0.000007( 18) 1 0.000068( 36) 2 0.000112( 53) 0 20 H 18 0.000042( 19) 19 -0.000176( 37) 1 -0.000163( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002685550 RMS 0.000650835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt196 Step number 1 out of a maximum of 20 Point Number: 196 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 7.67264 # OF POINTS ALONG THE PATH = 196 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.293076 -0.114553 -0.270354 2 6 0 -2.313848 -0.112485 1.119415 3 6 0 -1.111119 -0.058564 1.817592 4 6 0 0.097305 -0.005342 1.132691 5 6 0 0.135973 -0.012318 -0.265307 6 6 0 -1.080227 -0.067458 -0.951554 7 1 0 -1.077159 -0.076810 -2.036653 8 6 0 1.437772 0.057124 -1.036635 9 6 0 2.516566 -0.951711 -0.520104 10 1 0 3.349973 -1.025709 -1.221235 11 1 0 2.068796 -1.942300 -0.413438 12 1 0 1.234666 -0.215194 -2.076678 13 1 0 1.020850 0.045523 1.697824 14 1 0 -1.113389 -0.055955 2.901580 15 1 0 -3.255510 -0.152987 1.653701 16 1 0 -3.221413 -0.157125 -0.828302 17 1 0 2.923341 -0.670183 0.454190 18 5 0 2.203953 1.417069 -0.962325 19 1 0 2.145241 2.094693 0.016959 20 1 0 2.933618 1.742015 -1.849049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389926 0.000000 3 C 2.399933 1.391731 0.000000 4 C 2.773875 2.413568 1.390040 0.000000 5 C 2.431205 2.815867 2.428136 1.398549 0.000000 6 C 1.391853 2.410967 2.769333 2.394685 1.397540 7 H 2.144689 3.389903 3.854438 3.380712 2.147910 8 C 3.812596 4.330354 3.828425 2.550829 1.514744 9 C 4.888340 5.169644 4.407111 3.078987 2.571887 10 H 5.794686 6.196086 5.483720 4.142700 3.502936 11 H 4.731496 4.990533 4.317153 3.166874 2.735430 12 H 3.964580 4.776767 4.548909 3.411403 2.128227 13 H 3.857649 3.388175 2.137866 1.083927 2.154120 14 H 3.384710 2.149513 1.083993 2.144134 3.404700 15 H 2.151684 1.083434 2.152717 3.396265 3.899299 16 H 1.083941 2.149249 3.385825 3.857774 3.407341 17 H 5.295725 5.308643 4.302303 2.981418 2.952945 18 B 4.800829 5.204200 4.571119 3.293981 2.608740 19 H 4.966083 5.096128 4.299148 3.138319 2.925120 20 H 5.766928 6.307681 5.748586 4.470872 3.662341 6 7 8 9 10 6 C 0.000000 7 H 1.085144 0.000000 8 C 2.522514 2.709770 0.000000 9 C 3.728937 3.997528 1.564720 0.000000 10 H 4.540666 4.600523 2.205248 1.091618 0.000000 11 H 3.704180 4.001488 2.187295 1.092310 1.770336 12 H 2.578073 2.316308 1.094120 2.146776 2.421413 13 H 3.383266 4.285198 2.766084 2.854968 3.885004 14 H 3.853294 4.938410 4.693692 5.068221 6.153017 15 H 3.395073 4.285993 5.413774 6.219344 7.256673 16 H 2.146604 2.462598 4.668759 5.800927 6.640177 17 H 4.285785 4.749778 2.226758 1.092690 1.765067 18 B 3.604133 3.761855 1.562692 2.429898 2.710638 19 H 4.002070 4.395067 2.400471 3.115589 3.566709 20 H 4.493400 4.407907 2.395084 3.032521 2.868413 11 12 13 14 15 11 H 0.000000 12 H 2.538707 0.000000 13 H 3.083351 3.789532 0.000000 14 H 4.967286 5.506520 2.452407 0.000000 15 H 5.985226 5.837917 4.281192 2.480988 0.000000 16 H 5.598685 4.628008 4.941576 4.285560 2.482241 17 H 1.761053 3.076350 2.382925 4.760481 6.315419 18 B 3.406597 2.201269 3.218270 5.301350 6.254151 19 H 4.060591 3.247775 2.879003 4.854379 6.074463 20 H 4.047600 2.601715 4.372307 6.494569 7.359728 16 17 18 19 20 16 H 0.000000 17 H 6.298096 0.000000 18 B 5.650721 2.623100 0.000000 19 H 5.880998 2.905366 1.192317 0.000000 20 H 6.521738 3.335223 1.193432 2.056187 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5344936 1.0983199 0.9834979 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2465579360 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.35D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000066 -0.000021 -0.000050 Rot= 1.000000 -0.000045 0.000006 0.000005 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401512302 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17356016D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.23D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.52D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 4.35D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.38D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-09 5.66D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.99D-12 2.34D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.60D-15 6.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 343 with 63 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 0.000107416 -0.000062121 -0.000040978 2 6 0.000031477 0.000014934 -0.000044490 3 6 -0.000010271 0.000123563 0.000021797 4 6 0.000024858 0.000136616 0.000088630 5 6 0.000102485 0.000006172 0.000089172 6 6 0.000144638 -0.000064780 0.000027583 7 1 0.000017591 -0.000010938 0.000002456 8 6 0.000140855 -0.000016318 0.000112784 9 6 -0.000171754 -0.000393958 -0.000096255 10 1 0.000067888 0.000110164 0.000111034 11 1 0.000030001 -0.000043186 -0.000230884 12 1 0.000004968 0.000013943 0.000006240 13 1 -0.000001505 0.000021233 0.000012036 14 1 -0.000006223 0.000017449 0.000001741 15 1 0.000000290 0.000000675 -0.000007957 16 1 0.000011847 -0.000010175 -0.000007669 17 1 -0.000172475 -0.000167988 0.000062886 18 5 -0.000236684 0.000246978 -0.000068042 19 1 0.000004140 0.000012111 0.000002557 20 1 -0.000089545 0.000065626 -0.000042642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393958 RMS 0.000101608 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000321( 1) 3 C 2 -0.000249( 2) 1 -0.001560( 20) 4 C 3 0.000039( 3) 2 -0.001165( 21) 1 -0.002533( 38) 0 5 C 4 0.000388( 4) 3 -0.000374( 22) 2 -0.001446( 39) 0 6 C 1 -0.000187( 5) 2 -0.000816( 23) 3 -0.001131( 40) 0 7 H 6 -0.000003( 6) 1 0.000036( 24) 2 -0.000019( 41) 0 8 C 5 -0.000269( 7) 6 -0.001005( 25) 1 0.000041( 42) 0 9 C 8 -0.000077( 8) 5 -0.000192( 26) 6 0.001271( 43) 0 10 H 9 -0.000068( 9) 8 0.000207( 27) 5 0.000210( 44) 0 11 H 9 -0.000201( 10) 8 0.000162( 28) 5 0.000172( 45) 0 12 H 8 -0.000007( 11) 5 0.000007( 29) 6 0.000026( 46) 0 13 H 4 0.000005( 12) 5 0.000022( 30) 6 0.000038( 47) 0 14 H 3 0.000002( 13) 4 0.000013( 31) 5 0.000031( 48) 0 15 H 2 -0.000004( 14) 1 -0.000014( 32) 6 -0.000001( 49) 0 16 H 1 -0.000006( 15) 2 0.000026( 33) 3 -0.000018( 50) 0 17 H 9 -0.000220( 16) 2 -0.000274( 34) 3 0.000240( 51) 0 18 B 8 0.000002( 17) 2 -0.000843( 35) 3 -0.001236( 52) 0 19 H 18 0.000007( 18) 1 0.000066( 36) 2 0.000120( 53) 0 20 H 18 0.000039( 19) 19 -0.000171( 37) 1 -0.000155( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002532656 RMS 0.000611033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt197 Step number 1 out of a maximum of 20 Point Number: 197 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 7.71179 # OF POINTS ALONG THE PATH = 197 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292660 -0.114809 -0.270514 2 6 0 -2.313727 -0.112421 1.119242 3 6 0 -1.111161 -0.058063 1.817676 4 6 0 0.097400 -0.004796 1.133034 5 6 0 0.136370 -0.012299 -0.264960 6 6 0 -1.079667 -0.067728 -0.951447 7 1 0 -1.076346 -0.077349 -2.036542 8 6 0 1.438315 0.057065 -1.036203 9 6 0 2.515858 -0.953173 -0.520540 10 1 0 3.353863 -1.020645 -1.216940 11 1 0 2.069550 -1.945470 -0.423991 12 1 0 1.234882 -0.214528 -2.076417 13 1 0 1.020782 0.046535 1.698377 14 1 0 -1.113680 -0.055111 2.901662 15 1 0 -3.255499 -0.152946 1.653333 16 1 0 -3.220867 -0.157622 -0.828658 17 1 0 2.915816 -0.677545 0.458148 18 5 0 2.202950 1.418101 -0.962566 19 1 0 2.145490 2.095180 0.017183 20 1 0 2.929526 1.745124 -1.851077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389918 0.000000 3 C 2.399937 1.391736 0.000000 4 C 2.773885 2.413567 1.390033 0.000000 5 C 2.431199 2.815850 2.428127 1.398557 0.000000 6 C 1.391848 2.410945 2.769319 2.394683 1.397527 7 H 2.144686 3.389884 3.854423 3.380703 2.147885 8 C 3.812610 4.330414 3.828538 2.550974 1.514823 9 C 4.887455 5.169201 4.407238 3.079394 2.571484 10 H 5.796506 6.197112 5.483785 4.142328 3.503611 11 H 4.733260 4.995473 4.324847 3.174889 2.738544 12 H 3.964187 4.776535 4.548885 3.411514 2.128145 13 H 3.857650 3.388158 2.137839 1.083920 2.154145 14 H 3.384710 2.149516 1.083993 2.144129 3.404695 15 H 2.151674 1.083434 2.152718 3.396261 3.899282 16 H 1.083940 2.149246 3.385831 3.857783 3.407332 17 H 5.289220 5.301371 4.295185 2.975152 2.948009 18 B 4.799923 5.203537 4.570792 3.293861 2.608343 19 H 4.966286 5.096338 4.299303 3.138423 2.925344 20 H 5.764439 6.305947 5.747903 4.470803 3.661424 6 7 8 9 10 6 C 0.000000 7 H 1.085142 0.000000 8 C 2.522496 2.709661 0.000000 9 C 3.727933 3.996155 1.564477 0.000000 10 H 4.542546 4.603075 2.205323 1.091686 0.000000 11 H 3.704279 3.998356 2.187101 1.092322 1.770178 12 H 2.577643 2.315638 1.094163 2.146450 2.424584 13 H 3.383269 4.285197 2.766292 2.856267 3.883454 14 H 3.853280 4.938395 4.693830 5.068681 6.152567 15 H 3.395053 4.285977 5.413834 6.218894 7.257757 16 H 2.146602 2.462600 4.668741 5.799815 6.642488 17 H 4.280504 4.745636 2.226150 1.092597 1.765085 18 B 3.603247 3.760795 1.562853 2.432332 2.708651 19 H 4.002256 4.395213 2.400756 3.117495 3.562526 20 H 4.491035 4.404863 2.395260 3.036816 2.869088 11 12 13 14 15 11 H 0.000000 12 H 2.534431 0.000000 13 H 3.093937 3.789863 0.000000 14 H 4.976583 5.506580 2.452377 0.000000 15 H 5.990373 5.837666 4.281169 2.480985 0.000000 16 H 5.598988 4.627509 4.941576 4.285561 2.482237 17 H 1.761241 3.076352 2.377733 4.753422 6.307836 18 B 3.409028 2.200750 3.218592 5.301193 6.253462 19 H 4.065373 3.247633 2.878946 4.854499 6.074680 20 H 4.049274 2.600545 4.373457 6.494373 7.357859 16 17 18 19 20 16 H 0.000000 17 H 6.291667 0.000000 18 B 5.649658 2.630273 0.000000 19 H 5.881187 2.911332 1.192328 0.000000 20 H 6.518675 3.346943 1.193444 2.056124 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5324442 1.0984116 0.9837803 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2437366858 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.36D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000065 -0.000021 -0.000051 Rot= 1.000000 -0.000045 0.000006 0.000005 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401529147 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17292754D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.23D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.52D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.53D-04 4.35D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.37D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.47D-09 5.71D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.01D-12 2.35D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.64D-15 6.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 343 with 63 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 0.000099992 -0.000065443 -0.000038771 2 6 0.000028636 0.000016848 -0.000042156 3 6 -0.000010769 0.000126043 0.000019940 4 6 0.000022341 0.000135933 0.000082619 5 6 0.000094954 0.000003813 0.000083048 6 6 0.000134835 -0.000070222 0.000025599 7 1 0.000016472 -0.000011628 0.000002300 8 6 0.000128714 -0.000014064 0.000102647 9 6 -0.000156778 -0.000369187 -0.000103984 10 1 0.000060659 0.000101123 0.000103911 11 1 0.000030154 -0.000036732 -0.000215098 12 1 0.000004127 0.000014220 0.000005502 13 1 -0.000001503 0.000021209 0.000011210 14 1 -0.000005971 0.000017916 0.000001573 15 1 0.000000198 0.000001069 -0.000007487 16 1 0.000011072 -0.000010633 -0.000007208 17 1 -0.000159836 -0.000157627 0.000053346 18 5 -0.000218141 0.000226307 -0.000044846 19 1 0.000006370 0.000008103 0.000006004 20 1 -0.000085527 0.000062951 -0.000038149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369187 RMS 0.000095014 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000310( 1) 3 C 2 -0.000227( 2) 1 -0.001447( 20) 4 C 3 0.000048( 3) 2 -0.001052( 21) 1 -0.002374( 38) 0 5 C 4 0.000367( 4) 3 -0.000318( 22) 2 -0.001367( 39) 0 6 C 1 -0.000185( 5) 2 -0.000777( 23) 3 -0.001053( 40) 0 7 H 6 -0.000002( 6) 1 0.000034( 24) 2 -0.000021( 41) 0 8 C 5 -0.000248( 7) 6 -0.000970( 25) 1 0.000050( 42) 0 9 C 8 -0.000074( 8) 5 -0.000128( 26) 6 0.001197( 43) 0 10 H 9 -0.000065( 9) 8 0.000191( 27) 5 0.000191( 44) 0 11 H 9 -0.000188( 10) 8 0.000154( 28) 5 0.000153( 45) 0 12 H 8 -0.000006( 11) 5 0.000006( 29) 6 0.000026( 46) 0 13 H 4 0.000005( 12) 5 0.000021( 30) 6 0.000037( 47) 0 14 H 3 0.000002( 13) 4 0.000012( 31) 5 0.000032( 48) 0 15 H 2 -0.000004( 14) 1 -0.000013( 32) 6 -0.000002( 49) 0 16 H 1 -0.000006( 15) 2 0.000024( 33) 3 -0.000019( 50) 0 17 H 9 -0.000207( 16) 2 -0.000244( 34) 3 0.000212( 51) 0 18 B 8 0.000004( 17) 2 -0.000826( 35) 3 -0.001091( 52) 0 19 H 18 0.000006( 18) 1 0.000063( 36) 2 0.000129( 53) 0 20 H 18 0.000035( 19) 19 -0.000165( 37) 1 -0.000146( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002374274 RMS 0.000570217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt198 Step number 1 out of a maximum of 20 Point Number: 198 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 7.75093 # OF POINTS ALONG THE PATH = 198 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292244 -0.115100 -0.270677 2 6 0 -2.313610 -0.112345 1.119065 3 6 0 -1.111208 -0.057513 1.817758 4 6 0 0.097491 -0.004209 1.133378 5 6 0 0.136765 -0.012289 -0.264614 6 6 0 -1.079105 -0.068044 -0.951341 7 1 0 -1.075528 -0.077967 -2.036430 8 6 0 1.438848 0.057012 -1.035781 9 6 0 2.515159 -0.954642 -0.521044 10 1 0 3.357683 -1.015644 -1.212678 11 1 0 2.070366 -1.948558 -0.434563 12 1 0 1.235073 -0.213797 -2.076175 13 1 0 1.020710 0.047624 1.698930 14 1 0 -1.113980 -0.054177 2.901742 15 1 0 -3.255492 -0.152881 1.652961 16 1 0 -3.220319 -0.158182 -0.829017 17 1 0 2.908349 -0.684948 0.461930 18 5 0 2.201958 1.419116 -0.962716 19 1 0 2.145869 2.095502 0.017604 20 1 0 2.925337 1.748337 -1.853037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389909 0.000000 3 C 2.399942 1.391742 0.000000 4 C 2.773897 2.413567 1.390026 0.000000 5 C 2.431191 2.815832 2.428117 1.398567 0.000000 6 C 1.391842 2.410922 2.769305 2.394683 1.397513 7 H 2.144682 3.389864 3.854407 3.380695 2.147859 8 C 3.812618 4.330471 3.828653 2.551124 1.514900 9 C 4.886578 5.168794 4.407423 3.079862 2.571098 10 H 5.798278 6.198107 5.483845 4.141960 3.504264 11 H 4.735061 5.000468 4.332600 3.182949 2.741685 12 H 3.963777 4.776295 4.548865 3.411634 2.128060 13 H 3.857654 3.388144 2.137814 1.083913 2.154171 14 H 3.384710 2.149519 1.083993 2.144124 3.404691 15 H 2.151663 1.083434 2.152720 3.396257 3.899264 16 H 1.083939 2.149244 3.385839 3.857793 3.407323 17 H 5.282765 5.294200 4.288215 2.969035 2.943130 18 B 4.799020 5.202839 4.570398 3.293667 2.607928 19 H 4.966560 5.096543 4.299370 3.138406 2.925565 20 H 5.761893 6.304132 5.747132 4.470660 3.660468 6 7 8 9 10 6 C 0.000000 7 H 1.085140 0.000000 8 C 2.522471 2.709540 0.000000 9 C 3.726922 3.994746 1.564240 0.000000 10 H 4.544374 4.605558 2.205406 1.091754 0.000000 11 H 3.704398 3.995215 2.186914 1.092332 1.770021 12 H 2.577191 2.314931 1.094204 2.146138 2.427769 13 H 3.383273 4.285195 2.766509 2.857656 3.881938 14 H 3.853265 4.938379 4.693972 5.069216 6.152125 15 H 3.395032 4.285960 5.413891 6.218483 7.258810 16 H 2.146598 2.462602 4.668715 5.798699 6.644739 17 H 4.275242 4.741466 2.225551 1.092506 1.765099 18 B 3.602381 3.759792 1.563010 2.434727 2.706703 19 H 4.002531 4.395501 2.401029 3.119278 3.558275 20 H 4.488636 4.401811 2.395441 3.041143 2.869944 11 12 13 14 15 11 H 0.000000 12 H 2.530218 0.000000 13 H 3.104563 3.790212 0.000000 14 H 4.985947 5.506649 2.452349 0.000000 15 H 5.995580 5.837408 4.281146 2.480982 0.000000 16 H 5.599321 4.626987 4.941579 4.285563 2.482233 17 H 1.761427 3.076331 2.372765 4.746544 6.300364 18 B 3.411377 2.200242 3.218803 5.300949 6.252735 19 H 4.069961 3.247511 2.878653 4.854481 6.074893 20 H 4.050936 2.599376 4.374528 6.494078 7.355902 16 17 18 19 20 16 H 0.000000 17 H 6.285269 0.000000 18 B 5.648613 2.637363 0.000000 19 H 5.881483 2.917139 1.192339 0.000000 20 H 6.515560 3.358606 1.193455 2.056062 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5304172 1.0984993 0.9840648 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2410321796 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.36D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000065 -0.000020 -0.000052 Rot= 1.000000 -0.000046 0.000006 0.000005 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401544767 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17211626D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.23D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.52D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.53D-04 4.35D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.37D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.47D-09 5.75D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.03D-12 2.36D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.67D-15 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 343 with 63 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 0.000092273 -0.000068919 -0.000036347 2 6 0.000025840 0.000018684 -0.000039597 3 6 -0.000011036 0.000128313 0.000017979 4 6 0.000019872 0.000135037 0.000076177 5 6 0.000087150 0.000001628 0.000076509 6 6 0.000124577 -0.000075691 0.000023477 7 1 0.000015287 -0.000012318 0.000002133 8 6 0.000116443 -0.000011559 0.000092298 9 6 -0.000141977 -0.000343851 -0.000111246 10 1 0.000053423 0.000091951 0.000096296 11 1 0.000029934 -0.000030492 -0.000198902 12 1 0.000003315 0.000014465 0.000004755 13 1 -0.000001482 0.000021141 0.000010317 14 1 -0.000005674 0.000018352 0.000001395 15 1 0.000000121 0.000001460 -0.000006978 16 1 0.000010260 -0.000011108 -0.000006707 17 1 -0.000146849 -0.000146855 0.000044035 18 5 -0.000198829 0.000205495 -0.000021508 19 1 0.000008505 0.000004154 0.000009362 20 1 -0.000081155 0.000060114 -0.000033447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343851 RMS 0.000088448 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000298( 1) 3 C 2 -0.000204( 2) 1 -0.001329( 20) 4 C 3 0.000056( 3) 2 -0.000938( 21) 1 -0.002211( 38) 0 5 C 4 0.000344( 4) 3 -0.000262( 22) 2 -0.001286( 39) 0 6 C 1 -0.000182( 5) 2 -0.000736( 23) 3 -0.000975( 40) 0 7 H 6 -0.000002( 6) 1 0.000031( 24) 2 -0.000022( 41) 0 8 C 5 -0.000228( 7) 6 -0.000931( 25) 1 0.000060( 42) 0 9 C 8 -0.000071( 8) 5 -0.000066( 26) 6 0.001122( 43) 0 10 H 9 -0.000061( 9) 8 0.000174( 27) 5 0.000172( 44) 0 11 H 9 -0.000175( 10) 8 0.000145( 28) 5 0.000135( 45) 0 12 H 8 -0.000005( 11) 5 0.000005( 29) 6 0.000027( 46) 0 13 H 4 0.000005( 12) 5 0.000019( 30) 6 0.000037( 47) 0 14 H 3 0.000001( 13) 4 0.000012( 31) 5 0.000033( 48) 0 15 H 2 -0.000004( 14) 1 -0.000012( 32) 6 -0.000003( 49) 0 16 H 1 -0.000006( 15) 2 0.000022( 33) 3 -0.000020( 50) 0 17 H 9 -0.000193( 16) 2 -0.000214( 34) 3 0.000184( 51) 0 18 B 8 0.000006( 17) 2 -0.000807( 35) 3 -0.000943( 52) 0 19 H 18 0.000006( 18) 1 0.000060( 36) 2 0.000136( 53) 0 20 H 18 0.000031( 19) 19 -0.000159( 37) 1 -0.000137( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002210953 RMS 0.000528612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt199 Step number 1 out of a maximum of 20 Point Number: 199 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 7.79007 # OF POINTS ALONG THE PATH = 199 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291830 -0.115432 -0.270841 2 6 0 -2.313495 -0.112253 1.118885 3 6 0 -1.111260 -0.056905 1.817837 4 6 0 0.097579 -0.003578 1.133720 5 6 0 0.137156 -0.012287 -0.264269 6 6 0 -1.078545 -0.068413 -0.951236 7 1 0 -1.074708 -0.078676 -2.036319 8 6 0 1.439369 0.056968 -1.035371 9 6 0 2.514471 -0.956118 -0.521622 10 1 0 3.361421 -1.010720 -1.208474 11 1 0 2.071239 -1.951560 -0.445143 12 1 0 1.235235 -0.212990 -2.075957 13 1 0 1.020632 0.048802 1.699478 14 1 0 -1.114287 -0.053139 2.901819 15 1 0 -3.255488 -0.152788 1.652586 16 1 0 -3.219771 -0.158817 -0.829379 17 1 0 2.900961 -0.692384 0.465518 18 5 0 2.200980 1.420110 -0.962758 19 1 0 2.146396 2.095636 0.018253 20 1 0 2.921050 1.751667 -1.854908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389899 0.000000 3 C 2.399947 1.391749 0.000000 4 C 2.773910 2.413567 1.390019 0.000000 5 C 2.431184 2.815813 2.428107 1.398576 0.000000 6 C 1.391836 2.410897 2.769290 2.394684 1.397499 7 H 2.144678 3.389843 3.854391 3.380687 2.147832 8 C 3.812620 4.330525 3.828770 2.551279 1.514976 9 C 4.885710 5.168426 4.407673 3.080399 2.570733 10 H 5.799995 6.199074 5.483904 4.141603 3.504893 11 H 4.736888 5.005510 4.340403 3.191046 2.744844 12 H 3.963350 4.776049 4.548850 3.411765 2.127973 13 H 3.857660 3.388131 2.137791 1.083907 2.154198 14 H 3.384710 2.149522 1.083992 2.144120 3.404687 15 H 2.151652 1.083434 2.152722 3.396254 3.899245 16 H 1.083938 2.149241 3.385847 3.857806 3.407313 17 H 5.276379 5.287153 4.281416 2.963089 2.938322 18 B 4.798123 5.202102 4.569926 3.293388 2.607493 19 H 4.966915 5.096743 4.299333 3.138250 2.925783 20 H 5.759292 6.302230 5.746261 4.470433 3.659471 6 7 8 9 10 6 C 0.000000 7 H 1.085138 0.000000 8 C 2.522437 2.709406 0.000000 9 C 3.725903 3.993297 1.564009 0.000000 10 H 4.546143 4.607958 2.205495 1.091820 0.000000 11 H 3.704526 3.992057 2.186736 1.092341 1.769866 12 H 2.576719 2.314185 1.094242 2.145842 2.430960 13 H 3.383278 4.285194 2.766733 2.859144 3.880472 14 H 3.853251 4.938362 4.694119 5.069833 6.151702 15 H 3.395009 4.285943 5.413944 6.218114 7.259835 16 H 2.146595 2.462604 4.668681 5.797580 6.646920 17 H 4.270012 4.737275 2.224961 1.092418 1.765110 18 B 3.601544 3.758860 1.563164 2.437075 2.704799 19 H 4.002907 4.395954 2.401288 3.120921 3.553955 20 H 4.486210 4.398767 2.395626 3.045498 2.870991 11 12 13 14 15 11 H 0.000000 12 H 2.526080 0.000000 13 H 3.115224 3.790580 0.000000 14 H 4.995371 5.506728 2.452325 0.000000 15 H 6.000839 5.837144 4.281126 2.480978 0.000000 16 H 5.599674 4.626443 4.941583 4.285565 2.482229 17 H 1.761609 3.076289 2.368047 4.739875 6.293024 18 B 3.413638 2.199748 3.218884 5.300605 6.251966 19 H 4.074332 3.247412 2.878088 4.854301 6.075097 20 H 4.052593 2.598213 4.375500 6.493668 7.353848 16 17 18 19 20 16 H 0.000000 17 H 6.278918 0.000000 18 B 5.647597 2.644349 0.000000 19 H 5.881903 2.922751 1.192350 0.000000 20 H 6.512399 3.370188 1.193466 2.056001 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5284177 1.0985823 0.9843518 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2384563853 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.36D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000064 -0.000019 -0.000053 Rot= 1.000000 -0.000046 0.000005 0.000005 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401559152 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17106707D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.23D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.52D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.53D-04 4.35D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.36D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.48D-09 5.79D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.05D-12 2.37D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.71D-15 6.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 342 with 63 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 0.000084298 -0.000072541 -0.000033706 2 6 0.000023118 0.000020392 -0.000036814 3 6 -0.000011052 0.000130321 0.000015926 4 6 0.000017470 0.000133925 0.000069318 5 6 0.000079107 -0.000000336 0.000069575 6 6 0.000113908 -0.000081133 0.000021225 7 1 0.000014042 -0.000012998 0.000001956 8 6 0.000104123 -0.000008778 0.000081812 9 6 -0.000127532 -0.000318083 -0.000117942 10 1 0.000046252 0.000082706 0.000088228 11 1 0.000029321 -0.000024529 -0.000182401 12 1 0.000002542 0.000014679 0.000004003 13 1 -0.000001439 0.000021026 0.000009358 14 1 -0.000005331 0.000018749 0.000001207 15 1 0.000000060 0.000001841 -0.000006431 16 1 0.000009416 -0.000011601 -0.000006165 17 1 -0.000133605 -0.000135730 0.000035048 18 5 -0.000178791 0.000184675 0.000001782 19 1 0.000010521 0.000000302 0.000012580 20 1 -0.000076428 0.000057113 -0.000028560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318083 RMS 0.000081993 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000284( 1) 3 C 2 -0.000180( 2) 1 -0.001207( 20) 4 C 3 0.000064( 3) 2 -0.000823( 21) 1 -0.002043( 38) 0 5 C 4 0.000319( 4) 3 -0.000209( 22) 2 -0.001202( 39) 0 6 C 1 -0.000177( 5) 2 -0.000690( 23) 3 -0.000896( 40) 0 7 H 6 -0.000002( 6) 1 0.000029( 24) 2 -0.000023( 41) 0 8 C 5 -0.000207( 7) 6 -0.000886( 25) 1 0.000071( 42) 0 9 C 8 -0.000069( 8) 5 -0.000005( 26) 6 0.001046( 43) 0 10 H 9 -0.000057( 9) 8 0.000157( 27) 5 0.000154( 44) 0 11 H 9 -0.000161( 10) 8 0.000134( 28) 5 0.000118( 45) 0 12 H 8 -0.000005( 11) 5 0.000003( 29) 6 0.000027( 46) 0 13 H 4 0.000004( 12) 5 0.000018( 30) 6 0.000037( 47) 0 14 H 3 0.000001( 13) 4 0.000011( 31) 5 0.000033( 48) 0 15 H 2 -0.000003( 14) 1 -0.000011( 32) 6 -0.000003( 49) 0 16 H 1 -0.000005( 15) 2 0.000021( 33) 3 -0.000020( 50) 0 17 H 9 -0.000178( 16) 2 -0.000184( 34) 3 0.000157( 51) 0 18 B 8 0.000009( 17) 2 -0.000787( 35) 3 -0.000794( 52) 0 19 H 18 0.000005( 18) 1 0.000057( 36) 2 0.000143( 53) 0 20 H 18 0.000026( 19) 19 -0.000153( 37) 1 -0.000127( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002043411 RMS 0.000486504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt200 Step number 1 out of a maximum of 20 Point Number: 200 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 7.82922 # OF POINTS ALONG THE PATH = 200 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291417 -0.115815 -0.271007 2 6 0 -2.313383 -0.112144 1.118704 3 6 0 -1.111317 -0.056230 1.817914 4 6 0 0.097663 -0.002893 1.134057 5 6 0 0.137543 -0.012296 -0.263929 6 6 0 -1.077988 -0.068844 -0.951133 7 1 0 -1.073890 -0.079493 -2.036209 8 6 0 1.439875 0.056934 -1.034978 9 6 0 2.513792 -0.957600 -0.522287 10 1 0 3.365062 -1.005889 -1.204360 11 1 0 2.072156 -1.954472 -0.455718 12 1 0 1.235367 -0.212094 -2.075766 13 1 0 1.020551 0.050081 1.700019 14 1 0 -1.114601 -0.051981 2.901892 15 1 0 -3.255487 -0.152665 1.652211 16 1 0 -3.219224 -0.159542 -0.829740 17 1 0 2.893677 -0.699844 0.468893 18 5 0 2.200025 1.421081 -0.962675 19 1 0 2.147089 2.095555 0.019164 20 1 0 2.916670 1.755124 -1.856666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389890 0.000000 3 C 2.399954 1.391756 0.000000 4 C 2.773926 2.413569 1.390013 0.000000 5 C 2.431176 2.815792 2.428096 1.398587 0.000000 6 C 1.391829 2.410871 2.769276 2.394687 1.397484 7 H 2.144675 3.389821 3.854374 3.380679 2.147803 8 C 3.812616 4.330575 3.828887 2.551436 1.515050 9 C 4.884852 5.168101 4.407995 3.081010 2.570391 10 H 5.801650 6.200012 5.483973 4.141268 3.505498 11 H 4.738729 5.010582 4.348244 3.199168 2.748011 12 H 3.962907 4.775799 4.548842 3.411906 2.127884 13 H 3.857668 3.388121 2.137770 1.083901 2.154226 14 H 3.384710 2.149525 1.083992 2.144116 3.404683 15 H 2.151640 1.083435 2.152724 3.396252 3.899224 16 H 1.083937 2.149239 3.385856 3.857821 3.407302 17 H 5.270080 5.280257 4.274818 2.957343 2.933602 18 B 4.797239 5.201324 4.569365 3.293010 2.607037 19 H 4.967363 5.096934 4.299173 3.137932 2.925996 20 H 5.756640 6.300236 5.745278 4.470107 3.658433 6 7 8 9 10 6 C 0.000000 7 H 1.085136 0.000000 8 C 2.522397 2.709260 0.000000 9 C 3.724873 3.991803 1.563786 0.000000 10 H 4.547843 4.610258 2.205590 1.091886 0.000000 11 H 3.704651 3.988873 2.186567 1.092350 1.769712 12 H 2.576225 2.313399 1.094276 2.145564 2.434145 13 H 3.383285 4.285192 2.766963 2.860740 3.879075 14 H 3.853236 4.938345 4.694268 5.070541 6.151311 15 H 3.394985 4.285926 5.413994 6.217792 7.260830 16 H 2.146591 2.462607 4.668639 5.796456 6.649021 17 H 4.264828 4.733070 2.224382 1.092332 1.765118 18 B 3.600747 3.758020 1.563314 2.439367 2.702944 19 H 4.003401 4.396601 2.401529 3.122402 3.549567 20 H 4.483765 4.395751 2.395818 3.049877 2.872239 11 12 13 14 15 11 H 0.000000 12 H 2.522033 0.000000 13 H 3.125909 3.790967 0.000000 14 H 5.004842 5.506820 2.452303 0.000000 15 H 6.006135 5.836875 4.281109 2.480974 0.000000 16 H 5.600033 4.625876 4.941591 4.285567 2.482226 17 H 1.761787 3.076228 2.363611 4.733445 6.285846 18 B 3.415804 2.199272 3.218809 5.300144 6.251152 19 H 4.078462 3.247340 2.877207 4.853931 6.075290 20 H 4.054253 2.597063 4.376351 6.493123 7.351693 16 17 18 19 20 16 H 0.000000 17 H 6.272633 0.000000 18 B 5.646618 2.651199 0.000000 19 H 5.882467 2.928123 1.192361 0.000000 20 H 6.509203 3.381659 1.193477 2.055940 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5264525 1.0986596 0.9846414 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2360273466 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.37D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000063 -0.000018 -0.000054 Rot= 1.000000 -0.000047 0.000005 0.000005 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401572304 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16970702D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.23D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.52D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.53D-04 4.35D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.36D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.48D-09 5.82D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.08D-12 2.37D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.75D-15 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 342 with 63 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 0.000076123 -0.000076294 -0.000030851 2 6 0.000020503 0.000021907 -0.000033813 3 6 -0.000010796 0.000132004 0.000013794 4 6 0.000015157 0.000132603 0.000062071 5 6 0.000070875 -0.000002020 0.000062278 6 6 0.000102895 -0.000086476 0.000018853 7 1 0.000012743 -0.000013660 0.000001771 8 6 0.000091856 -0.000005693 0.000071283 9 6 -0.000113665 -0.000292054 -0.000123953 10 1 0.000039235 0.000073467 0.000079768 11 1 0.000028292 -0.000018923 -0.000165732 12 1 0.000001818 0.000014866 0.000003254 13 1 -0.000001377 0.000020865 0.000008336 14 1 -0.000004941 0.000019099 0.000001008 15 1 0.000000019 0.000002201 -0.000005847 16 1 0.000008545 -0.000012109 -0.000005585 17 1 -0.000120221 -0.000124333 0.000026502 18 5 -0.000158102 0.000164011 0.000024784 19 1 0.000012392 -0.000003405 0.000015599 20 1 -0.000071352 0.000053945 -0.000023522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292054 RMS 0.000075747 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000268( 1) 3 C 2 -0.000157( 2) 1 -0.001081( 20) 4 C 3 0.000069( 3) 2 -0.000708( 21) 1 -0.001873( 38) 0 5 C 4 0.000293( 4) 3 -0.000158( 22) 2 -0.001116( 39) 0 6 C 1 -0.000171( 5) 2 -0.000641( 23) 3 -0.000819( 40) 0 7 H 6 -0.000002( 6) 1 0.000026( 24) 2 -0.000024( 41) 0 8 C 5 -0.000187( 7) 6 -0.000836( 25) 1 0.000082( 42) 0 9 C 8 -0.000067( 8) 5 0.000052( 26) 6 0.000971( 43) 0 10 H 9 -0.000053( 9) 8 0.000139( 27) 5 0.000135( 44) 0 11 H 9 -0.000147( 10) 8 0.000124( 28) 5 0.000101( 45) 0 12 H 8 -0.000004( 11) 5 0.000002( 29) 6 0.000028( 46) 0 13 H 4 0.000004( 12) 5 0.000016( 30) 6 0.000037( 47) 0 14 H 3 0.000001( 13) 4 0.000010( 31) 5 0.000034( 48) 0 15 H 2 -0.000003( 14) 1 -0.000010( 32) 6 -0.000004( 49) 0 16 H 1 -0.000005( 15) 2 0.000019( 33) 3 -0.000021( 50) 0 17 H 9 -0.000163( 16) 2 -0.000155( 34) 3 0.000131( 51) 0 18 B 8 0.000013( 17) 2 -0.000764( 35) 3 -0.000645( 52) 0 19 H 18 0.000004( 18) 1 0.000053( 36) 2 0.000149( 53) 0 20 H 18 0.000022( 19) 19 -0.000146( 37) 1 -0.000116( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001872628 RMS 0.000444258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt201 Step number 1 out of a maximum of 20 Point Number: 201 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 7.86836 # OF POINTS ALONG THE PATH = 201 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291010 -0.116258 -0.271173 2 6 0 -2.313275 -0.112016 1.118522 3 6 0 -1.111376 -0.055479 1.817985 4 6 0 0.097742 -0.002146 1.134388 5 6 0 0.137922 -0.012313 -0.263597 6 6 0 -1.077438 -0.069349 -0.951033 7 1 0 -1.073077 -0.080437 -2.036101 8 6 0 1.440364 0.056916 -1.034603 9 6 0 2.513122 -0.959088 -0.523051 10 1 0 3.368586 -1.001175 -1.200375 11 1 0 2.073104 -1.957288 -0.466264 12 1 0 1.235466 -0.211096 -2.075609 13 1 0 1.020467 0.051479 1.700545 14 1 0 -1.114919 -0.050682 2.901960 15 1 0 -3.255487 -0.152505 1.651838 16 1 0 -3.218681 -0.160376 -0.830099 17 1 0 2.886531 -0.707308 0.472027 18 5 0 2.199101 1.422023 -0.962441 19 1 0 2.147970 2.095228 0.020377 20 1 0 2.912209 1.758719 -1.858277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389880 0.000000 3 C 2.399961 1.391763 0.000000 4 C 2.773943 2.413571 1.390006 0.000000 5 C 2.431167 2.815769 2.428084 1.398599 0.000000 6 C 1.391822 2.410845 2.769261 2.394691 1.397469 7 H 2.144671 3.389798 3.854358 3.380672 2.147774 8 C 3.812606 4.330622 3.829004 2.551596 1.515123 9 C 4.884003 5.167823 4.408395 3.081704 2.570073 10 H 5.803233 6.200921 5.484059 4.140965 3.506079 11 H 4.740564 5.015665 4.356098 3.207292 2.751169 12 H 3.962450 4.775547 4.548842 3.412060 2.127793 13 H 3.857680 3.388114 2.137753 1.083897 2.154254 14 H 3.384711 2.149528 1.083991 2.144112 3.404678 15 H 2.151628 1.083435 2.152727 3.396249 3.899201 16 H 1.083936 2.149237 3.385866 3.857837 3.407291 17 H 5.263897 5.273547 4.268459 2.951833 2.928995 18 B 4.796379 5.200501 4.568702 3.292515 2.606561 19 H 4.967918 5.097112 4.298868 3.137424 2.926203 20 H 5.753949 6.298148 5.744167 4.469666 3.657353 6 7 8 9 10 6 C 0.000000 7 H 1.085133 0.000000 8 C 2.522351 2.709106 0.000000 9 C 3.723832 3.990260 1.563572 0.000000 10 H 4.549461 4.612436 2.205691 1.091951 0.000000 11 H 3.704758 3.985651 2.186409 1.092357 1.769560 12 H 2.575711 2.312575 1.094307 2.145305 2.437306 13 H 3.383293 4.285190 2.767197 2.862454 3.877767 14 H 3.853221 4.938328 4.694420 5.071349 6.150968 15 H 3.394960 4.285908 5.414041 6.217521 7.261797 16 H 2.146587 2.462611 4.668591 5.795325 6.651025 17 H 4.259711 4.728865 2.223818 1.092249 1.765124 18 B 3.600003 3.757296 1.563459 2.441590 2.701147 19 H 4.004034 4.397472 2.401751 3.123699 3.545117 20 H 4.481317 4.392792 2.396018 3.054271 2.873696 11 12 13 14 15 11 H 0.000000 12 H 2.518098 0.000000 13 H 3.136599 3.791373 0.000000 14 H 5.014337 5.506926 2.452287 0.000000 15 H 6.011446 5.836605 4.281094 2.480969 0.000000 16 H 5.600381 4.625289 4.941601 4.285570 2.482222 17 H 1.761960 3.076149 2.359493 4.727297 6.278865 18 B 3.417866 2.198820 3.218550 5.299546 6.250290 19 H 4.082317 3.247299 2.875958 4.853339 6.075468 20 H 4.055922 2.595934 4.377050 6.492423 7.349433 16 17 18 19 20 16 H 0.000000 17 H 6.266441 0.000000 18 B 5.645694 2.657877 0.000000 19 H 5.883197 2.933201 1.192373 0.000000 20 H 6.505989 3.392973 1.193486 2.055880 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5245313 1.0987301 0.9849337 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2337715957 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.37D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000062 -0.000018 -0.000056 Rot= 1.000000 -0.000048 0.000004 0.000005 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401584239 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16795352D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.23D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.52D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.53D-04 4.35D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.35D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.49D-09 5.86D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.10D-12 2.38D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.83D-15 7.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 341 with 63 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 0.000067826 -0.000080155 -0.000027795 2 6 0.000018035 0.000023146 -0.000030613 3 6 -0.000010255 0.000133286 0.000011605 4 6 0.000012957 0.000131086 0.000054487 5 6 0.000062526 -0.000003356 0.000054675 6 6 0.000091633 -0.000091622 0.000016382 7 1 0.000011400 -0.000014289 0.000001581 8 6 0.000079768 -0.000002279 0.000060828 9 6 -0.000100638 -0.000265987 -0.000129153 10 1 0.000032482 0.000064326 0.000070993 11 1 0.000026827 -0.000013770 -0.000149064 12 1 0.000001157 0.000015031 0.000002517 13 1 -0.000001296 0.000020657 0.000007260 14 1 -0.000004505 0.000019387 0.000000800 15 1 -0.000000003 0.000002527 -0.000005230 16 1 0.000007655 -0.000012629 -0.000004969 17 1 -0.000106844 -0.000112767 0.000018537 18 5 -0.000136874 0.000143707 0.000047196 19 1 0.000014083 -0.000006910 0.000018348 20 1 -0.000065936 0.000050611 -0.000018383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265987 RMS 0.000069824 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000251( 1) 3 C 2 -0.000133( 2) 1 -0.000953( 20) 4 C 3 0.000074( 3) 2 -0.000595( 21) 1 -0.001700( 38) 0 5 C 4 0.000264( 4) 3 -0.000110( 22) 2 -0.001029( 39) 0 6 C 1 -0.000164( 5) 2 -0.000589( 23) 3 -0.000744( 40) 0 7 H 6 -0.000002( 6) 1 0.000023( 24) 2 -0.000025( 41) 0 8 C 5 -0.000166( 7) 6 -0.000781( 25) 1 0.000094( 42) 0 9 C 8 -0.000066( 8) 5 0.000105( 26) 6 0.000895( 43) 0 10 H 9 -0.000049( 9) 8 0.000121( 27) 5 0.000116( 44) 0 11 H 9 -0.000133( 10) 8 0.000112( 28) 5 0.000085( 45) 0 12 H 8 -0.000003( 11) 5 0.000001( 29) 6 0.000028( 46) 0 13 H 4 0.000003( 12) 5 0.000014( 30) 6 0.000037( 47) 0 14 H 3 0.000001( 13) 4 0.000009( 31) 5 0.000035( 48) 0 15 H 2 -0.000003( 14) 1 -0.000009( 32) 6 -0.000004( 49) 0 16 H 1 -0.000004( 15) 2 0.000017( 33) 3 -0.000022( 50) 0 17 H 9 -0.000147( 16) 2 -0.000127( 34) 3 0.000106( 51) 0 18 B 8 0.000018( 17) 2 -0.000739( 35) 3 -0.000496( 52) 0 19 H 18 0.000004( 18) 1 0.000049( 36) 2 0.000154( 53) 0 20 H 18 0.000018( 19) 19 -0.000139( 37) 1 -0.000105( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001699969 RMS 0.000402350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt202 Step number 1 out of a maximum of 20 Point Number: 202 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 7.90750 # OF POINTS ALONG THE PATH = 202 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.290610 -0.116774 -0.271338 2 6 0 -2.313169 -0.111868 1.118340 3 6 0 -1.111438 -0.054638 1.818051 4 6 0 0.097817 -0.001327 1.134705 5 6 0 0.138290 -0.012340 -0.263276 6 6 0 -1.076898 -0.069941 -0.950939 7 1 0 -1.072277 -0.081530 -2.035997 8 6 0 1.440832 0.056919 -1.034251 9 6 0 2.512460 -0.960579 -0.523927 10 1 0 3.371964 -0.996609 -1.196570 11 1 0 2.074062 -1.959998 -0.476747 12 1 0 1.235528 -0.209976 -2.075493 13 1 0 1.020381 0.053014 1.701049 14 1 0 -1.115237 -0.049223 2.902022 15 1 0 -3.255489 -0.152306 1.651472 16 1 0 -3.218147 -0.161341 -0.830450 17 1 0 2.879567 -0.714751 0.474890 18 5 0 2.198221 1.422929 -0.962032 19 1 0 2.149062 2.094622 0.021936 20 1 0 2.907689 1.762457 -1.859699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389870 0.000000 3 C 2.399970 1.391772 0.000000 4 C 2.773963 2.413574 1.390000 0.000000 5 C 2.431158 2.815745 2.428072 1.398611 0.000000 6 C 1.391814 2.410817 2.769247 2.394697 1.397454 7 H 2.144668 3.389776 3.854341 3.380667 2.147743 8 C 3.812593 4.330666 3.829119 2.551756 1.515195 9 C 4.883164 5.167596 4.408880 3.082487 2.569782 10 H 5.804732 6.201800 5.484172 4.140709 3.506633 11 H 4.742366 5.020726 4.363933 3.215388 2.754298 12 H 3.961983 4.775295 4.548853 3.412227 2.127703 13 H 3.857694 3.388110 2.137740 1.083892 2.154282 14 H 3.384712 2.149531 1.083991 2.144109 3.404674 15 H 2.151616 1.083435 2.152729 3.396248 3.899177 16 H 1.083935 2.149236 3.385877 3.857856 3.407280 17 H 5.257866 5.267067 4.262387 2.946602 2.924529 18 B 4.795555 5.199634 4.567921 3.291886 2.606064 19 H 4.968599 5.097274 4.298396 3.136696 2.926403 20 H 5.751236 6.295965 5.742914 4.469091 3.656233 6 7 8 9 10 6 C 0.000000 7 H 1.085131 0.000000 8 C 2.522300 2.708944 0.000000 9 C 3.722777 3.988662 1.563368 0.000000 10 H 4.550980 4.614465 2.205797 1.092014 0.000000 11 H 3.704825 3.982381 2.186263 1.092364 1.769410 12 H 2.575179 2.311714 1.094334 2.145068 2.440421 13 H 3.383302 4.285188 2.767429 2.864295 3.876577 14 H 3.853207 4.938312 4.694572 5.072266 6.150689 15 H 3.394935 4.285890 5.414085 6.217306 7.262735 16 H 2.146583 2.462615 4.668539 5.794186 6.652915 17 H 4.254689 4.724679 2.223272 1.092169 1.765128 18 B 3.599331 3.756721 1.563598 2.443725 2.699416 19 H 4.004826 4.398608 2.401948 3.124784 3.540615 20 H 4.478890 4.389931 2.396225 3.058663 2.875367 11 12 13 14 15 11 H 0.000000 12 H 2.514300 0.000000 13 H 3.147262 3.791796 0.000000 14 H 5.023821 5.507049 2.452276 0.000000 15 H 6.016742 5.836336 4.281084 2.480963 0.000000 16 H 5.600692 4.624685 4.941614 4.285574 2.482219 17 H 1.762127 3.076055 2.355738 4.721478 6.272128 18 B 3.419812 2.198398 3.218070 5.298788 6.249377 19 H 4.085860 3.247295 2.874283 4.852485 6.075627 20 H 4.057606 2.594838 4.377563 6.491541 7.347067 16 17 18 19 20 16 H 0.000000 17 H 6.260374 0.000000 18 B 5.644844 2.664330 0.000000 19 H 5.884119 2.937921 1.192384 0.000000 20 H 6.502785 3.404065 1.193495 2.055821 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5226669 1.0987922 0.9852284 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2317265925 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.37D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000061 -0.000017 -0.000057 Rot= 1.000000 -0.000049 0.000004 0.000005 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401594995 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16572368D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.23D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.51D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.53D-04 4.35D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.34D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.49D-09 5.89D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.13D-12 2.39D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.87D-15 7.04D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 341 with 63 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 0.000059515 -0.000084085 -0.000024566 2 6 0.000015755 0.000024004 -0.000027245 3 6 -0.000009429 0.000134079 0.000009385 4 6 0.000010897 0.000129405 0.000046652 5 6 0.000054156 -0.000004259 0.000046857 6 6 0.000080261 -0.000096443 0.000013844 7 1 0.000010030 -0.000014870 0.000001389 8 6 0.000068016 0.000001484 0.000050599 9 6 -0.000088753 -0.000240170 -0.000133414 10 1 0.000026126 0.000055400 0.000062002 11 1 0.000024907 -0.000009190 -0.000132613 12 1 0.000000570 0.000015177 0.000001803 13 1 -0.000001201 0.000020409 0.000006143 14 1 -0.000004027 0.000019601 0.000000583 15 1 -0.000000002 0.000002802 -0.000004588 16 1 0.000006760 -0.000013155 -0.000004323 17 1 -0.000093649 -0.000101169 0.000011315 18 5 -0.000115284 0.000124009 0.000068645 19 1 0.000015553 -0.000010145 0.000020746 20 1 -0.000060202 0.000047117 -0.000013214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240170 RMS 0.000064353 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000232( 1) 3 C 2 -0.000110( 2) 1 -0.000824( 20) 4 C 3 0.000076( 3) 2 -0.000485( 21) 1 -0.001527( 38) 0 5 C 4 0.000234( 4) 3 -0.000066( 22) 2 -0.000942( 39) 0 6 C 1 -0.000155( 5) 2 -0.000534( 23) 3 -0.000671( 40) 0 7 H 6 -0.000001( 6) 1 0.000021( 24) 2 -0.000026( 41) 0 8 C 5 -0.000147( 7) 6 -0.000722( 25) 1 0.000107( 42) 0 9 C 8 -0.000065( 8) 5 0.000153( 26) 6 0.000822( 43) 0 10 H 9 -0.000044( 9) 8 0.000104( 27) 5 0.000099( 44) 0 11 H 9 -0.000120( 10) 8 0.000100( 28) 5 0.000070( 45) 0 12 H 8 -0.000002( 11) 5 -0.000000( 29) 6 0.000028( 46) 0 13 H 4 0.000003( 12) 5 0.000012( 30) 6 0.000036( 47) 0 14 H 3 0.000001( 13) 4 0.000008( 31) 5 0.000035( 48) 0 15 H 2 -0.000002( 14) 1 -0.000008( 32) 6 -0.000005( 49) 0 16 H 1 -0.000004( 15) 2 0.000015( 33) 3 -0.000023( 50) 0 17 H 9 -0.000132( 16) 2 -0.000100( 34) 3 0.000083( 51) 0 18 B 8 0.000023( 17) 2 -0.000711( 35) 3 -0.000351( 52) 0 19 H 18 0.000003( 18) 1 0.000045( 36) 2 0.000157( 53) 0 20 H 18 0.000013( 19) 19 -0.000131( 37) 1 -0.000093( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001527342 RMS 0.000361397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt203 Step number 1 out of a maximum of 20 Point Number: 203 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 7.94663 # OF POINTS ALONG THE PATH = 203 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.290222 -0.117379 -0.271499 2 6 0 -2.313067 -0.111698 1.118162 3 6 0 -1.111500 -0.053695 1.818109 4 6 0 0.097886 -0.000425 1.135005 5 6 0 0.138643 -0.012374 -0.262974 6 6 0 -1.076375 -0.070634 -0.950851 7 1 0 -1.071499 -0.082796 -2.035899 8 6 0 1.441273 0.056950 -1.033930 9 6 0 2.511805 -0.962069 -0.524929 10 1 0 3.375162 -0.992234 -1.193008 11 1 0 2.075002 -1.962591 -0.487115 12 1 0 1.235551 -0.208715 -2.075426 13 1 0 1.020294 0.054706 1.701520 14 1 0 -1.115551 -0.047579 2.902074 15 1 0 -3.255489 -0.152063 1.651117 16 1 0 -3.217625 -0.162463 -0.830788 17 1 0 2.872841 -0.722135 0.477444 18 5 0 2.197404 1.423792 -0.961416 19 1 0 2.150389 2.093701 0.023886 20 1 0 2.903147 1.766337 -1.860881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389860 0.000000 3 C 2.399980 1.391781 0.000000 4 C 2.773984 2.413578 1.389994 0.000000 5 C 2.431148 2.815720 2.428059 1.398624 0.000000 6 C 1.391807 2.410789 2.769234 2.394705 1.397439 7 H 2.144665 3.389753 3.854325 3.380662 2.147711 8 C 3.812577 4.330705 3.829231 2.551913 1.515264 9 C 4.882334 5.167423 4.409456 3.083365 2.569521 10 H 5.806128 6.202644 5.484324 4.140516 3.507156 11 H 4.744099 5.025720 4.371696 3.223407 2.757366 12 H 3.961510 4.775050 4.548878 3.412409 2.127614 13 H 3.857711 3.388111 2.137730 1.083889 2.154309 14 H 3.384715 2.149535 1.083991 2.144105 3.404669 15 H 2.151603 1.083435 2.152732 3.396247 3.899152 16 H 1.083934 2.149234 3.385890 3.857877 3.407268 17 H 5.252034 5.260873 4.256661 2.941705 2.920243 18 B 4.794786 5.198723 4.567009 3.291102 2.605550 19 H 4.969421 5.097417 4.297728 3.135717 2.926596 20 H 5.748530 6.293695 5.741504 4.468364 3.655079 6 7 8 9 10 6 C 0.000000 7 H 1.085127 0.000000 8 C 2.522247 2.708781 0.000000 9 C 3.721706 3.987006 1.563176 0.000000 10 H 4.552381 4.616312 2.205906 1.092074 0.000000 11 H 3.704825 3.979048 2.186130 1.092369 1.769264 12 H 2.574633 2.310821 1.094356 2.144856 2.443461 13 H 3.383312 4.285184 2.767654 2.866271 3.875536 14 H 3.853193 4.938295 4.694721 5.073298 6.150494 15 H 3.394909 4.285872 5.414124 6.217151 7.263640 16 H 2.146579 2.462620 4.668484 5.793038 6.654665 17 H 4.249798 4.720536 2.222748 1.092093 1.765132 18 B 3.598757 3.756334 1.563729 2.445752 2.697764 19 H 4.005804 4.400047 2.402118 3.125628 3.536085 20 H 4.476518 4.387224 2.396441 3.063024 2.877250 11 12 13 14 15 11 H 0.000000 12 H 2.510675 0.000000 13 H 3.157850 3.792235 0.000000 14 H 5.033240 5.507192 2.452270 0.000000 15 H 6.021975 5.836075 4.281077 2.480957 0.000000 16 H 5.600935 4.624072 4.941630 4.285578 2.482215 17 H 1.762286 3.075950 2.352397 4.716050 6.265694 18 B 3.421627 2.198013 3.217329 5.297845 6.248415 19 H 4.089047 3.247331 2.872120 4.851331 6.075760 20 H 4.059305 2.593789 4.377844 6.490453 7.344603 16 17 18 19 20 16 H 0.000000 17 H 6.254477 0.000000 18 B 5.644095 2.670493 0.000000 19 H 5.885263 2.942207 1.192396 0.000000 20 H 6.499632 3.414847 1.193503 2.055762 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5208765 1.0988442 0.9855252 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2299422141 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.37D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000059 -0.000016 -0.000058 Rot= 1.000000 -0.000049 0.000003 0.000005 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401604628 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16294956D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.23D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.51D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.53D-04 4.35D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.34D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.50D-09 5.92D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.16D-12 2.40D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.91D-15 7.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 341 with 63 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 0.000051330 -0.000088032 -0.000021209 2 6 0.000013704 0.000024353 -0.000023766 3 6 -0.000008334 0.000134290 0.000007179 4 6 0.000009000 0.000127620 0.000038700 5 6 0.000045896 -0.000004630 0.000038959 6 6 0.000068969 -0.000100779 0.000011288 7 1 0.000008656 -0.000015382 0.000001202 8 6 0.000056789 0.000005597 0.000040789 9 6 -0.000078341 -0.000214971 -0.000136620 10 1 0.000020320 0.000046823 0.000052921 11 1 0.000022521 -0.000005322 -0.000116637 12 1 0.000000070 0.000015308 0.000001128 13 1 -0.000001097 0.000020128 0.000005005 14 1 -0.000003516 0.000019725 0.000000361 15 1 0.000000021 0.000003002 -0.000003932 16 1 0.000005875 -0.000013680 -0.000003654 17 1 -0.000080847 -0.000089710 0.000005021 18 5 -0.000093589 0.000105209 0.000088677 19 1 0.000016756 -0.000013030 0.000022706 20 1 -0.000054183 0.000043482 -0.000008117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214971 RMS 0.000059465 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000211( 1) 3 C 2 -0.000087( 2) 1 -0.000695( 20) 4 C 3 0.000076( 3) 2 -0.000380( 21) 1 -0.001357( 38) 0 5 C 4 0.000203( 4) 3 -0.000027( 22) 2 -0.000856( 39) 0 6 C 1 -0.000144( 5) 2 -0.000476( 23) 3 -0.000603( 40) 0 7 H 6 -0.000001( 6) 1 0.000018( 24) 2 -0.000027( 41) 0 8 C 5 -0.000128( 7) 6 -0.000658( 25) 1 0.000119( 42) 0 9 C 8 -0.000065( 8) 5 0.000195( 26) 6 0.000751( 43) 0 10 H 9 -0.000038( 9) 8 0.000086( 27) 5 0.000082( 44) 0 11 H 9 -0.000106( 10) 8 0.000088( 28) 5 0.000057( 45) 0 12 H 8 -0.000001( 11) 5 -0.000001( 29) 6 0.000028( 46) 0 13 H 4 0.000002( 12) 5 0.000010( 30) 6 0.000036( 47) 0 14 H 3 0.000000( 13) 4 0.000007( 31) 5 0.000035( 48) 0 15 H 2 -0.000002( 14) 1 -0.000007( 32) 6 -0.000005( 49) 0 16 H 1 -0.000003( 15) 2 0.000013( 33) 3 -0.000024( 50) 0 17 H 9 -0.000117( 16) 2 -0.000076( 34) 3 0.000062( 51) 0 18 B 8 0.000028( 17) 2 -0.000680( 35) 3 -0.000211( 52) 0 19 H 18 0.000003( 18) 1 0.000040( 36) 2 0.000159( 53) 0 20 H 18 0.000009( 19) 19 -0.000122( 37) 1 -0.000081( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001357360 RMS 0.000322177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt204 Step number 1 out of a maximum of 20 Point Number: 204 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03913 NET REACTION COORDINATE UP TO THIS POINT = 7.98577 # OF POINTS ALONG THE PATH = 204 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.289849 -0.118087 -0.271653 2 6 0 -2.312967 -0.111507 1.117989 3 6 0 -1.111559 -0.052639 1.818156 4 6 0 0.097949 0.000572 1.135278 5 6 0 0.138974 -0.012413 -0.262697 6 6 0 -1.075877 -0.071442 -0.950772 7 1 0 -1.070755 -0.084260 -2.035809 8 6 0 1.441682 0.057020 -1.033643 9 6 0 2.511151 -0.963552 -0.526069 10 1 0 3.378135 -0.988103 -1.189762 11 1 0 2.075884 -1.965048 -0.497293 12 1 0 1.235532 -0.207290 -2.075419 13 1 0 1.020209 0.056576 1.701945 14 1 0 -1.115853 -0.045729 2.902116 15 1 0 -3.255486 -0.151777 1.650781 16 1 0 -3.217124 -0.163769 -0.831105 17 1 0 2.866424 -0.729405 0.479648 18 5 0 2.196673 1.424601 -0.960562 19 1 0 2.151969 2.092437 0.026267 20 1 0 2.898644 1.770344 -1.861762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389850 0.000000 3 C 2.399990 1.391790 0.000000 4 C 2.774007 2.413582 1.389987 0.000000 5 C 2.431138 2.815694 2.428045 1.398638 0.000000 6 C 1.391800 2.410762 2.769222 2.394715 1.397424 7 H 2.144663 3.389731 3.854310 3.380659 2.147680 8 C 3.812560 4.330740 3.829337 2.552063 1.515330 9 C 4.881510 5.167303 4.410123 3.084340 2.569290 10 H 5.807401 6.203449 5.484526 4.140400 3.507647 11 H 4.745715 5.030583 4.379316 3.231281 2.760333 12 H 3.961041 4.774817 4.548921 3.412606 2.127528 13 H 3.857730 3.388114 2.137725 1.083887 2.154333 14 H 3.384717 2.149539 1.083990 2.144102 3.404665 15 H 2.151591 1.083435 2.152735 3.396245 3.899126 16 H 1.083934 2.149233 3.385903 3.857899 3.407256 17 H 5.246457 5.255032 4.251348 2.937204 2.916185 18 B 4.794097 5.197774 4.565951 3.290144 2.605024 19 H 4.970405 5.097537 4.296841 3.134455 2.926781 20 H 5.745875 6.291357 5.739930 4.467464 3.653903 6 7 8 9 10 6 C 0.000000 7 H 1.085124 0.000000 8 C 2.522196 2.708622 0.000000 9 C 3.720618 3.985288 1.562998 0.000000 10 H 4.553637 4.617938 2.206016 1.092132 0.000000 11 H 3.704724 3.975642 2.186011 1.092373 1.769122 12 H 2.574081 2.309906 1.094374 2.144672 2.446386 13 H 3.383322 4.285180 2.767866 2.868382 3.874679 14 H 3.853181 4.938281 4.694863 5.074447 6.150404 15 H 3.394883 4.285855 5.414159 6.217054 7.264507 16 H 2.146575 2.462627 4.668430 5.791877 6.656246 17 H 4.245085 4.716472 2.222252 1.092021 1.765135 18 B 3.598308 3.756182 1.563851 2.447643 2.696206 19 H 4.006990 4.401831 2.402258 3.126205 3.531563 20 H 4.474248 4.384743 2.396664 3.067313 2.879327 11 12 13 14 15 11 H 0.000000 12 H 2.507266 0.000000 13 H 3.168290 3.792686 0.000000 14 H 5.042515 5.507356 2.452272 0.000000 15 H 6.027080 5.835828 4.281075 2.480950 0.000000 16 H 5.601069 4.623457 4.941648 4.285582 2.482212 17 H 1.762436 3.075837 2.349528 4.711082 6.259632 18 B 3.423291 2.197673 3.216287 5.296695 6.247409 19 H 4.091832 3.247412 2.869409 4.849838 6.075864 20 H 4.061017 2.592803 4.377845 6.489133 7.342059 16 17 18 19 20 16 H 0.000000 17 H 6.248805 0.000000 18 B 5.643481 2.676286 0.000000 19 H 5.886656 2.945979 1.192407 0.000000 20 H 6.496589 3.425198 1.193509 2.055705 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5191818 1.0988841 0.9858228 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2284794272 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.37D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000057 -0.000015 -0.000059 Rot= 1.000000 -0.000049 0.000002 0.000006 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401613224 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15959774D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.23D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.50D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 4.34D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.50D-09 5.94D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.18D-12 2.41D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.94D-15 7.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 341 with 63 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 0.000043450 -0.000091920 -0.000017795 2 6 0.000011920 0.000024049 -0.000020253 3 6 -0.000007021 0.000133831 0.000005041 4 6 0.000007286 0.000125817 0.000030823 5 6 0.000037913 -0.000004367 0.000031176 6 6 0.000058008 -0.000104438 0.000008783 7 1 0.000007308 -0.000015800 0.000001025 8 6 0.000046304 0.000010040 0.000031630 9 6 -0.000069724 -0.000190847 -0.000138689 10 1 0.000015226 0.000038754 0.000043912 11 1 0.000019679 -0.000002309 -0.000101449 12 1 -0.000000333 0.000015429 0.000000509 13 1 -0.000000993 0.000019830 0.000003874 14 1 -0.000002986 0.000019743 0.000000135 15 1 0.000000066 0.000003101 -0.000003276 16 1 0.000005021 -0.000014195 -0.000002978 17 1 -0.000068685 -0.000078610 -0.000000161 18 5 -0.000072146 0.000087630 0.000106771 19 1 0.000017640 -0.000015477 0.000024149 20 1 -0.000047934 0.000039739 -0.000003227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190847 RMS 0.000055272 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000190( 1) 3 C 2 -0.000066( 2) 1 -0.000570( 20) 4 C 3 0.000075( 3) 2 -0.000282( 21) 1 -0.001193( 38) 0 5 C 4 0.000172( 4) 3 0.000006( 22) 2 -0.000773( 39) 0 6 C 1 -0.000133( 5) 2 -0.000418( 23) 3 -0.000541( 40) 0 7 H 6 -0.000001( 6) 1 0.000015( 24) 2 -0.000028( 41) 0 8 C 5 -0.000110( 7) 6 -0.000591( 25) 1 0.000131( 42) 0 9 C 8 -0.000066( 8) 5 0.000228( 26) 6 0.000685( 43) 0 10 H 9 -0.000033( 9) 8 0.000069( 27) 5 0.000067( 44) 0 11 H 9 -0.000093( 10) 8 0.000076( 28) 5 0.000045( 45) 0 12 H 8 -0.000001( 11) 5 -0.000002( 29) 6 0.000029( 46) 0 13 H 4 0.000002( 12) 5 0.000008( 30) 6 0.000035( 47) 0 14 H 3 0.000000( 13) 4 0.000006( 31) 5 0.000035( 48) 0 15 H 2 -0.000002( 14) 1 -0.000006( 32) 6 -0.000005( 49) 0 16 H 1 -0.000003( 15) 2 0.000011( 33) 3 -0.000025( 50) 0 17 H 9 -0.000102( 16) 2 -0.000054( 34) 3 0.000044( 51) 0 18 B 8 0.000034( 17) 2 -0.000645( 35) 3 -0.000079( 52) 0 19 H 18 0.000002( 18) 1 0.000034( 36) 2 0.000159( 53) 0 20 H 18 0.000005( 19) 19 -0.000113( 37) 1 -0.000068( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001193419 RMS 0.000285622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt205 Step number 1 out of a maximum of 20 Point Number: 205 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03913 NET REACTION COORDINATE UP TO THIS POINT = 8.02490 # OF POINTS ALONG THE PATH = 205 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.289499 -0.118915 -0.271796 2 6 0 -2.312870 -0.111300 1.117827 3 6 0 -1.111613 -0.051463 1.818191 4 6 0 0.098005 0.001674 1.135517 5 6 0 0.139278 -0.012452 -0.262455 6 6 0 -1.075412 -0.072377 -0.950706 7 1 0 -1.070060 -0.085938 -2.035729 8 6 0 1.442051 0.057139 -1.033399 9 6 0 2.510495 -0.965019 -0.527356 10 1 0 3.380832 -0.984283 -1.186912 11 1 0 2.076662 -1.967350 -0.507184 12 1 0 1.235472 -0.205682 -2.075480 13 1 0 1.020127 0.058642 1.702309 14 1 0 -1.116135 -0.043660 2.902143 15 1 0 -3.255477 -0.151452 1.650472 16 1 0 -3.216651 -0.165286 -0.831393 17 1 0 2.860395 -0.736491 0.481460 18 5 0 2.196057 1.425343 -0.959444 19 1 0 2.153809 2.090816 0.029102 20 1 0 2.894269 1.774439 -1.862276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389840 0.000000 3 C 2.400002 1.391801 0.000000 4 C 2.774031 2.413586 1.389980 0.000000 5 C 2.431127 2.815666 2.428031 1.398652 0.000000 6 C 1.391794 2.410735 2.769212 2.394727 1.397409 7 H 2.144663 3.389710 3.854298 3.380658 2.147649 8 C 3.812545 4.330771 3.829433 2.552201 1.515393 9 C 4.880691 5.167235 4.410878 3.085409 2.569091 10 H 5.808524 6.204205 5.484784 4.140378 3.508098 11 H 4.747155 5.035233 4.386694 3.238920 2.763146 12 H 3.960583 4.774604 4.548984 3.412817 2.127449 13 H 3.857751 3.388122 2.137725 1.083885 2.154355 14 H 3.384721 2.149543 1.083990 2.144100 3.404661 15 H 2.151578 1.083435 2.152738 3.396244 3.899099 16 H 1.083933 2.149231 3.385918 3.857921 3.407243 17 H 5.241203 5.249619 4.246524 2.933168 2.912408 18 B 4.793517 5.196802 4.564745 3.288999 2.604494 19 H 4.971563 5.097632 4.295716 3.132889 2.926957 20 H 5.743333 6.288984 5.738192 4.466380 3.652723 6 7 8 9 10 6 C 0.000000 7 H 1.085121 0.000000 8 C 2.522148 2.708475 0.000000 9 C 3.719512 3.983509 1.562837 0.000000 10 H 4.554720 4.619302 2.206127 1.092186 0.000000 11 H 3.704484 3.972155 2.185907 1.092376 1.768985 12 H 2.573533 2.308981 1.094386 2.144519 2.449152 13 H 3.383332 4.285173 2.768054 2.870625 3.874044 14 H 3.853171 4.938268 4.694994 5.075709 6.150435 15 H 3.394858 4.285839 5.414189 6.217014 7.265325 16 H 2.146572 2.462636 4.668381 5.790701 6.657622 17 H 4.240604 4.712529 2.221789 1.091955 1.765140 18 B 3.598020 3.756312 1.563962 2.449368 2.694760 19 H 4.008403 4.403989 2.402363 3.126499 3.527110 20 H 4.472143 4.382578 2.396892 3.071469 2.881563 11 12 13 14 15 11 H 0.000000 12 H 2.504122 0.000000 13 H 3.178485 3.793142 0.000000 14 H 5.051539 5.507543 2.452282 0.000000 15 H 6.031971 5.835604 4.281077 2.480944 0.000000 16 H 5.601045 4.622854 4.941668 4.285587 2.482208 17 H 1.762574 3.075723 2.347189 4.706646 6.254019 18 B 3.424786 2.197385 3.214905 5.295323 6.246372 19 H 4.094174 3.247539 2.866110 4.847978 6.075935 20 H 4.062725 2.591899 4.377515 6.487567 7.339471 16 17 18 19 20 16 H 0.000000 17 H 6.243425 0.000000 18 B 5.643041 2.681618 0.000000 19 H 5.888318 2.949161 1.192419 0.000000 20 H 6.493736 3.434969 1.193514 2.055648 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5176084 1.0989099 0.9861196 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2274032192 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.37D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000054 -0.000015 -0.000059 Rot= 1.000000 -0.000049 0.000001 0.000006 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401620891 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15568624D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.23D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.49D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 4.34D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.32D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.51D-09 5.97D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.20D-12 2.43D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.98D-15 7.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 341 with 63 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 0.000036081 -0.000095655 -0.000014418 2 6 0.000010427 0.000022956 -0.000016810 3 6 -0.000005571 0.000132635 0.000003040 4 6 0.000005766 0.000124110 0.000023269 5 6 0.000030409 -0.000003384 0.000023753 6 6 0.000047677 -0.000107214 0.000006420 7 1 0.000006026 -0.000016099 0.000000866 8 6 0.000036790 0.000014755 0.000023377 9 6 -0.000063161 -0.000168330 -0.000139597 10 1 0.000010981 0.000031362 0.000035181 11 1 0.000016433 -0.000000260 -0.000087390 12 1 -0.000000636 0.000015541 -0.000000033 13 1 -0.000000898 0.000019531 0.000002786 14 1 -0.000002457 0.000019643 -0.000000088 15 1 0.000000128 0.000003075 -0.000002642 16 1 0.000004225 -0.000014687 -0.000002312 17 1 -0.000057437 -0.000068128 -0.000004089 18 5 -0.000051409 0.000071599 0.000122381 19 1 0.000018161 -0.000017391 0.000025024 20 1 -0.000041536 0.000035942 0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168330 RMS 0.000051838 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000169( 1) 3 C 2 -0.000046( 2) 1 -0.000451( 20) 4 C 3 0.000071( 3) 2 -0.000194( 21) 1 -0.001040( 38) 0 5 C 4 0.000141( 4) 3 0.000033( 22) 2 -0.000694( 39) 0 6 C 1 -0.000120( 5) 2 -0.000361( 23) 3 -0.000486( 40) 0 7 H 6 -0.000001( 6) 1 0.000012( 24) 2 -0.000029( 41) 0 8 C 5 -0.000094( 7) 6 -0.000524( 25) 1 0.000143( 42) 0 9 C 8 -0.000067( 8) 5 0.000254( 26) 6 0.000625( 43) 0 10 H 9 -0.000027( 9) 8 0.000054( 27) 5 0.000053( 44) 0 11 H 9 -0.000081( 10) 8 0.000063( 28) 5 0.000037( 45) 0 12 H 8 -0.000000( 11) 5 -0.000002( 29) 6 0.000029( 46) 0 13 H 4 0.000001( 12) 5 0.000006( 30) 6 0.000035( 47) 0 14 H 3 0.000000( 13) 4 0.000005( 31) 5 0.000035( 48) 0 15 H 2 -0.000001( 14) 1 -0.000005( 32) 6 -0.000005( 49) 0 16 H 1 -0.000003( 15) 2 0.000009( 33) 3 -0.000026( 50) 0 17 H 9 -0.000088( 16) 2 -0.000036( 34) 3 0.000030( 51) 0 18 B 8 0.000040( 17) 2 -0.000608( 35) 3 0.000040( 52) 0 19 H 18 0.000001( 18) 1 0.000029( 36) 2 0.000156( 53) 0 20 H 18 0.000001( 19) 19 -0.000104( 37) 1 -0.000056( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001039549 RMS 0.000252730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt206 Step number 1 out of a maximum of 20 Point Number: 206 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03913 NET REACTION COORDINATE UP TO THIS POINT = 8.06403 # OF POINTS ALONG THE PATH = 206 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.289178 -0.119874 -0.271923 2 6 0 -2.312776 -0.111083 1.117679 3 6 0 -1.111658 -0.050166 1.818211 4 6 0 0.098054 0.002888 1.135711 5 6 0 0.139546 -0.012481 -0.262254 6 6 0 -1.074992 -0.073442 -0.950654 7 1 0 -1.069429 -0.087839 -2.035661 8 6 0 1.442374 0.057321 -1.033203 9 6 0 2.509829 -0.966460 -0.528790 10 1 0 3.383198 -0.980843 -1.184532 11 1 0 2.077278 -1.969475 -0.516673 12 1 0 1.235370 -0.203876 -2.075615 13 1 0 1.020050 0.060915 1.702599 14 1 0 -1.116388 -0.041370 2.902155 15 1 0 -3.255458 -0.151101 1.650200 16 1 0 -3.216216 -0.167035 -0.831642 17 1 0 2.854835 -0.743313 0.482848 18 5 0 2.195586 1.426008 -0.958048 19 1 0 2.155896 2.088846 0.032385 20 1 0 2.890137 1.778560 -1.862363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389830 0.000000 3 C 2.400015 1.391811 0.000000 4 C 2.774055 2.413589 1.389973 0.000000 5 C 2.431116 2.815638 2.428018 1.398666 0.000000 6 C 1.391790 2.410711 2.769205 2.394740 1.397394 7 H 2.144664 3.389691 3.854288 3.380659 2.147620 8 C 3.812535 4.330796 3.829516 2.552322 1.515452 9 C 4.879872 5.167208 4.411709 3.086561 2.568922 10 H 5.809472 6.204899 5.485103 4.140462 3.508504 11 H 4.748354 5.039573 4.393717 3.246217 2.765748 12 H 3.960151 4.774419 4.549071 3.413042 2.127378 13 H 3.857773 3.388133 2.137730 1.083885 2.154373 14 H 3.384726 2.149548 1.083990 2.144097 3.404657 15 H 2.151565 1.083435 2.152741 3.396241 3.899071 16 H 1.083932 2.149229 3.385933 3.857944 3.407231 17 H 5.236337 5.244705 4.242254 2.929657 2.908967 18 B 4.793081 5.195826 4.563394 3.287664 2.603974 19 H 4.972900 5.097703 4.294352 3.131017 2.927124 20 H 5.740980 6.286629 5.736308 4.465108 3.651565 6 7 8 9 10 6 C 0.000000 7 H 1.085117 0.000000 8 C 2.522111 2.708348 0.000000 9 C 3.718385 3.981674 1.562696 0.000000 10 H 4.555604 4.620364 2.206237 1.092235 0.000000 11 H 3.704064 3.968583 2.185820 1.092377 1.768857 12 H 2.572999 2.308064 1.094394 2.144399 2.451708 13 H 3.383342 4.285165 2.768209 2.872983 3.873661 14 H 3.853164 4.938258 4.695108 5.077068 6.150601 15 H 3.394836 4.285826 5.414215 6.217021 7.266081 16 H 2.146570 2.462646 4.668342 5.789506 6.658759 17 H 4.236413 4.708757 2.221367 1.091895 1.765147 18 B 3.597927 3.756768 1.564059 2.450900 2.693445 19 H 4.010049 4.406529 2.402434 3.126512 3.522804 20 H 4.470276 4.380826 2.397121 3.075417 2.883899 11 12 13 14 15 11 H 0.000000 12 H 2.501290 0.000000 13 H 3.188320 3.793597 0.000000 14 H 5.060186 5.507755 2.452298 0.000000 15 H 6.036548 5.835411 4.281083 2.480938 0.000000 16 H 5.600810 4.622276 4.941689 4.285593 2.482204 17 H 1.762700 3.075613 2.345423 4.702806 6.248929 18 B 3.426093 2.197156 3.213161 5.293726 6.245328 19 H 4.096049 3.247708 2.862213 4.845745 6.075973 20 H 4.064406 2.591097 4.376812 6.485755 7.336896 16 17 18 19 20 16 H 0.000000 17 H 6.238400 0.000000 18 B 5.642815 2.686400 0.000000 19 H 5.890257 2.951704 1.192429 0.000000 20 H 6.491168 3.443996 1.193516 2.055592 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5161824 1.0989198 0.9864126 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2267674929 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.37D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000051 -0.000014 -0.000059 Rot= 1.000000 -0.000049 0.000000 0.000006 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401627761 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15129046D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.23D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.47D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 4.33D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.32D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.51D-09 5.99D-06. 44 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.23D-12 2.44D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.92D-15 7.08D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 341 with 63 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 0.000029434 -0.000099127 -0.000011193 2 6 0.000009227 0.000020981 -0.000013558 3 6 -0.000004096 0.000130687 0.000001252 4 6 0.000004437 0.000122621 0.000016321 5 6 0.000023593 -0.000001636 0.000016965 6 6 0.000038292 -0.000108932 0.000004298 7 1 0.000004853 -0.000016260 0.000000730 8 6 0.000028456 0.000019639 0.000016270 9 6 -0.000058759 -0.000147983 -0.000139388 10 1 0.000007644 0.000024803 0.000026994 11 1 0.000012905 0.000000813 -0.000074796 12 1 -0.000000840 0.000015643 -0.000000483 13 1 -0.000000824 0.000019253 0.000001781 14 1 -0.000001954 0.000019420 -0.000000300 15 1 0.000000203 0.000002901 -0.000002052 16 1 0.000003511 -0.000015145 -0.000001680 17 1 -0.000047379 -0.000058549 -0.000006733 18 5 -0.000031891 0.000057396 0.000135015 19 1 0.000018292 -0.000018691 0.000025339 20 1 -0.000035104 0.000032166 0.000005220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147983 RMS 0.000049155 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000147( 1) 3 C 2 -0.000029( 2) 1 -0.000343( 20) 4 C 3 0.000067( 3) 2 -0.000118( 21) 1 -0.000900( 38) 0 5 C 4 0.000112( 4) 3 0.000053( 22) 2 -0.000623( 39) 0 6 C 1 -0.000108( 5) 2 -0.000306( 23) 3 -0.000439( 40) 0 7 H 6 -0.000001( 6) 1 0.000010( 24) 2 -0.000029( 41) 0 8 C 5 -0.000080( 7) 6 -0.000458( 25) 1 0.000152( 42) 0 9 C 8 -0.000069( 8) 5 0.000270( 26) 6 0.000572( 43) 0 10 H 9 -0.000022( 9) 8 0.000040( 27) 5 0.000041( 44) 0 11 H 9 -0.000070( 10) 8 0.000051( 28) 5 0.000030( 45) 0 12 H 8 0.000000( 11) 5 -0.000002( 29) 6 0.000029( 46) 0 13 H 4 0.000001( 12) 5 0.000004( 30) 6 0.000034( 47) 0 14 H 3 -0.000000( 13) 4 0.000004( 31) 5 0.000035( 48) 0 15 H 2 -0.000001( 14) 1 -0.000003( 32) 6 -0.000005( 49) 0 16 H 1 -0.000002( 15) 2 0.000007( 33) 3 -0.000027( 50) 0 17 H 9 -0.000075( 16) 2 -0.000021( 34) 3 0.000019( 51) 0 18 B 8 0.000047( 17) 2 -0.000568( 35) 3 0.000146( 52) 0 19 H 18 0.000001( 18) 1 0.000023( 36) 2 0.000151( 53) 0 20 H 18 -0.000002( 19) 19 -0.000094( 37) 1 -0.000044( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000899873 RMS 0.000224362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt207 Step number 1 out of a maximum of 20 Point Number: 207 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03913 NET REACTION COORDINATE UP TO THIS POINT = 8.10316 # OF POINTS ALONG THE PATH = 207 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.288889 -0.120970 -0.272031 2 6 0 -2.312683 -0.110870 1.117549 3 6 0 -1.111692 -0.048758 1.818216 4 6 0 0.098093 0.004216 1.135856 5 6 0 0.139773 -0.012490 -0.262103 6 6 0 -1.074623 -0.074631 -0.950618 7 1 0 -1.068876 -0.089950 -2.035608 8 6 0 1.442646 0.057574 -1.033056 9 6 0 2.509144 -0.967864 -0.530358 10 1 0 3.385191 -0.977843 -1.182674 11 1 0 2.077680 -1.971409 -0.525650 12 1 0 1.235231 -0.201871 -2.075827 13 1 0 1.019980 0.063395 1.702803 14 1 0 -1.116604 -0.038875 2.902149 15 1 0 -3.255428 -0.150746 1.649973 16 1 0 -3.215824 -0.169025 -0.831843 17 1 0 2.849806 -0.749798 0.483800 18 5 0 2.195289 1.426584 -0.956379 19 1 0 2.158194 2.086573 0.036067 20 1 0 2.886376 1.782621 -1.861983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389821 0.000000 3 C 2.400029 1.391823 0.000000 4 C 2.774077 2.413591 1.389964 0.000000 5 C 2.431104 2.815610 2.428004 1.398680 0.000000 6 C 1.391787 2.410689 2.769202 2.394755 1.397380 7 H 2.144668 3.389675 3.854282 3.380661 2.147593 8 C 3.812531 4.330816 3.829582 2.552420 1.515505 9 C 4.879046 5.167209 4.412596 3.087778 2.568778 10 H 5.810223 6.205517 5.485480 4.140656 3.508860 11 H 4.749250 5.043510 4.400271 3.253069 2.768087 12 H 3.959754 4.774267 4.549182 3.413277 2.127320 13 H 3.857795 3.388146 2.137738 1.083885 2.154386 14 H 3.384732 2.149554 1.083989 2.144094 3.404654 15 H 2.151553 1.083435 2.152745 3.396238 3.899043 16 H 1.083931 2.149227 3.385948 3.857966 3.407219 17 H 5.231911 5.240339 4.238583 2.926710 2.905903 18 B 4.792819 5.194878 4.561922 3.286154 2.603478 19 H 4.974407 5.097755 4.292767 3.128860 2.927284 20 H 5.738900 6.284356 5.734314 4.463662 3.650461 6 7 8 9 10 6 C 0.000000 7 H 1.085114 0.000000 8 C 2.522086 2.708250 0.000000 9 C 3.717239 3.979792 1.562577 0.000000 10 H 4.556268 4.621100 2.206344 1.092279 0.000000 11 H 3.703428 3.964931 2.185750 1.092377 1.768740 12 H 2.572491 2.307175 1.094397 2.144312 2.454013 13 H 3.383350 4.285155 2.768322 2.875432 3.873548 14 H 3.853161 4.938252 4.695200 5.078501 6.150902 15 H 3.394816 4.285815 5.414234 6.217058 7.266759 16 H 2.146570 2.462659 4.668316 5.788290 6.659630 17 H 4.232558 4.705198 2.220991 1.091842 1.765157 18 B 3.598056 3.757578 1.564142 2.452219 2.692275 19 H 4.011914 4.409430 2.402472 3.126274 3.518735 20 H 4.468722 4.379576 2.397345 3.079073 2.886249 11 12 13 14 15 11 H 0.000000 12 H 2.498806 0.000000 13 H 3.197680 3.794041 0.000000 14 H 5.068327 5.507989 2.452322 0.000000 15 H 6.040710 5.835256 4.281093 2.480932 0.000000 16 H 5.600315 4.621739 4.941709 4.285598 2.482199 17 H 1.762811 3.075511 2.344251 4.699599 6.244413 18 B 3.427202 2.196985 3.211057 5.291923 6.244306 19 H 4.097466 3.247913 2.857760 4.843166 6.075984 20 H 4.066019 2.590408 4.375714 6.483722 7.334404 16 17 18 19 20 16 H 0.000000 17 H 6.233785 0.000000 18 B 5.642839 2.690566 0.000000 19 H 5.892458 2.953607 1.192439 0.000000 20 H 6.488987 3.452127 1.193517 2.055537 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5149251 1.0989124 0.9866988 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2265943423 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.37D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000047 -0.000015 -0.000059 Rot= 1.000000 -0.000047 -0.000001 0.000007 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401633976 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14653190D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.23D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.45D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.55D-04 4.33D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.51D-09 6.00D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.24D-12 2.45D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.94D-15 7.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 342 with 63 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 0.000023684 -0.000102234 -0.000008239 2 6 0.000008299 0.000018120 -0.000010610 3 6 -0.000002723 0.000128043 -0.000000259 4 6 0.000003283 0.000121454 0.000010243 5 6 0.000017639 0.000000849 0.000011059 6 6 0.000030122 -0.000109490 0.000002508 7 1 0.000003825 -0.000016272 0.000000621 8 6 0.000021433 0.000024545 0.000010467 9 6 -0.000056398 -0.000130301 -0.000138186 10 1 0.000005155 0.000019188 0.000019642 11 1 0.000009295 0.000001053 -0.000063922 12 1 -0.000000958 0.000015731 -0.000000833 13 1 -0.000000777 0.000019012 0.000000896 14 1 -0.000001504 0.000019078 -0.000000491 15 1 0.000000281 0.000002574 -0.000001526 16 1 0.000002901 -0.000015554 -0.000001106 17 1 -0.000038740 -0.000050138 -0.000008235 18 5 -0.000014069 0.000045183 0.000144361 19 1 0.000018046 -0.000019333 0.000025170 20 1 -0.000028792 0.000028494 0.000008439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144361 RMS 0.000047135 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000128( 1) 3 C 2 -0.000015( 2) 1 -0.000249( 20) 4 C 3 0.000061( 3) 2 -0.000056( 21) 1 -0.000778( 38) 0 5 C 4 0.000085( 4) 3 0.000067( 22) 2 -0.000561( 39) 0 6 C 1 -0.000095( 5) 2 -0.000257( 23) 3 -0.000401( 40) 0 7 H 6 -0.000001( 6) 1 0.000008( 24) 2 -0.000029( 41) 0 8 C 5 -0.000068( 7) 6 -0.000396( 25) 1 0.000158( 42) 0 9 C 8 -0.000072( 8) 5 0.000277( 26) 6 0.000528( 43) 0 10 H 9 -0.000016( 9) 8 0.000028( 27) 5 0.000032( 44) 0 11 H 9 -0.000060( 10) 8 0.000040( 28) 5 0.000026( 45) 0 12 H 8 0.000001( 11) 5 -0.000002( 29) 6 0.000029( 46) 0 13 H 4 0.000000( 12) 5 0.000002( 30) 6 0.000034( 47) 0 14 H 3 -0.000000( 13) 4 0.000003( 31) 5 0.000034( 48) 0 15 H 2 -0.000001( 14) 1 -0.000002( 32) 6 -0.000005( 49) 0 16 H 1 -0.000002( 15) 2 0.000005( 33) 3 -0.000028( 50) 0 17 H 9 -0.000064( 16) 2 -0.000010( 34) 3 0.000011( 51) 0 18 B 8 0.000053( 17) 2 -0.000526( 35) 3 0.000234( 52) 0 19 H 18 0.000000( 18) 1 0.000018( 36) 2 0.000145( 53) 0 20 H 18 -0.000005( 19) 19 -0.000084( 37) 1 -0.000032( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000777675 RMS 0.000200976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt208 Step number 1 out of a maximum of 20 Point Number: 208 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03913 NET REACTION COORDINATE UP TO THIS POINT = 8.14228 # OF POINTS ALONG THE PATH = 208 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.288637 -0.122198 -0.272116 2 6 0 -2.312592 -0.110677 1.117441 3 6 0 -1.111713 -0.047257 1.818204 4 6 0 0.098123 0.005651 1.135948 5 6 0 0.139956 -0.012465 -0.262002 6 6 0 -1.074310 -0.075928 -0.950598 7 1 0 -1.068408 -0.092243 -2.035569 8 6 0 1.442866 0.057907 -1.032957 9 6 0 2.508431 -0.969223 -0.532039 10 1 0 3.386790 -0.975316 -1.181353 11 1 0 2.077824 -1.973145 -0.534036 12 1 0 1.235062 -0.199678 -2.076111 13 1 0 1.019916 0.066069 1.702919 14 1 0 -1.116780 -0.036211 2.902125 15 1 0 -3.255383 -0.150416 1.649793 16 1 0 -3.215481 -0.171249 -0.831992 17 1 0 2.845329 -0.755894 0.484333 18 5 0 2.195187 1.427069 -0.954465 19 1 0 2.160644 2.084075 0.040060 20 1 0 2.883106 1.786522 -1.861129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389812 0.000000 3 C 2.400043 1.391834 0.000000 4 C 2.774097 2.413591 1.389955 0.000000 5 C 2.431092 2.815582 2.427992 1.398693 0.000000 6 C 1.391786 2.410671 2.769203 2.394771 1.397367 7 H 2.144673 3.389662 3.854280 3.380666 2.147569 8 C 3.812536 4.330831 3.829629 2.552492 1.515552 9 C 4.878204 5.167219 4.413514 3.089036 2.568653 10 H 5.810765 6.206046 5.485906 4.140955 3.509162 11 H 4.749798 5.046971 4.406271 3.259401 2.770126 12 H 3.959401 4.774154 4.549316 3.413519 2.127275 13 H 3.857815 3.388161 2.137751 1.083886 2.154393 14 H 3.384738 2.149560 1.083989 2.144090 3.404651 15 H 2.151541 1.083436 2.152748 3.396233 3.899015 16 H 1.083931 2.149224 3.385964 3.857985 3.407207 17 H 5.227944 5.236534 4.235512 2.924328 2.903230 18 B 4.792756 5.193990 4.560364 3.284499 2.603025 19 H 4.976062 5.097796 4.291001 3.126469 2.927439 20 H 5.737169 6.282239 5.732261 4.462074 3.649443 6 7 8 9 10 6 C 0.000000 7 H 1.085110 0.000000 8 C 2.522076 2.708186 0.000000 9 C 3.716073 3.977873 1.562480 0.000000 10 H 4.556705 4.621503 2.206448 1.092319 0.000000 11 H 3.702554 3.961208 2.185695 1.092376 1.768636 12 H 2.572021 2.306330 1.094396 2.144254 2.456042 13 H 3.383356 4.285144 2.768388 2.877941 3.873706 14 H 3.853161 4.938249 4.695265 5.079975 6.151329 15 H 3.394799 4.285807 5.414249 6.217105 7.267345 16 H 2.146571 2.462674 4.668307 5.787046 6.660222 17 H 4.229060 4.701880 2.220663 1.091797 1.765172 18 B 3.598420 3.758742 1.564210 2.453320 2.691254 19 H 4.013968 4.412638 2.402484 3.125841 3.514990 20 H 4.467542 4.378887 2.397555 3.082368 2.888519 11 12 13 14 15 11 H 0.000000 12 H 2.496683 0.000000 13 H 3.206483 3.794467 0.000000 14 H 5.075865 5.508241 2.452351 0.000000 15 H 6.044382 5.835142 4.281107 2.480927 0.000000 16 H 5.599525 4.621252 4.941729 4.285605 2.482193 17 H 1.762907 3.075420 2.343653 4.697017 6.240480 18 B 3.428117 2.196869 3.208624 5.289953 6.243343 19 H 4.098472 3.248139 2.852841 4.840303 6.075980 20 H 4.067524 2.589838 4.374228 6.481515 7.332077 16 17 18 19 20 16 H 0.000000 17 H 6.229602 0.000000 18 B 5.643132 2.694096 0.000000 19 H 5.894885 2.954927 1.192447 0.000000 20 H 6.487276 3.459262 1.193515 2.055483 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5138473 1.0988875 0.9869748 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2268578761 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.37D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000044 -0.000015 -0.000058 Rot= 1.000000 -0.000045 -0.000002 0.000007 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.401639675 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.14155226D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.23D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 6.43D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.55D-04 4.32D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.07D-06 1.30D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.51D-09 6.02D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.26D-12 2.47D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 4.96D-15 7.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 342 with 63 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 0.000018921 -0.000104898 -0.000005650 2 6 0.000007597 0.000014479 -0.000008049 3 6 -0.000001561 0.000124832 -0.000001456 4 6 0.000002271 0.000120657 0.000005208 5 6 0.000012636 0.000003954 0.000006194 6 6 0.000023322 -0.000108915 0.000001110 7 1 0.000002966 -0.000016141 0.000000541 8 6 0.000015739 0.000029300 0.000005999 9 6 -0.000055734 -0.000115579 -0.000136176 10 1 0.000003339 0.000014541 0.000013382 11 1 0.000005846 0.000000746 -0.000054871 12 1 -0.000001012 0.000015797 -0.000001083 13 1 -0.000000762 0.000018818 0.000000158 14 1 -0.000001124 0.000018637 -0.000000650 15 1 0.000000355 0.000002105 -0.000001077 16 1 0.000002408 -0.000015907 -0.000000607 17 1 -0.000031641 -0.000043070 -0.000008887 18 5 0.000001730 0.000034971 0.000150393 19 1 0.000017479 -0.000019335 0.000024646 20 1 -0.000022776 0.000025006 0.000010875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150393 RMS 0.000045633 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000110( 1) 3 C 2 -0.000004( 2) 1 -0.000171( 20) 4 C 3 0.000055( 3) 2 -0.000007( 21) 1 -0.000674( 38) 0 5 C 4 0.000063( 4) 3 0.000077( 22) 2 -0.000508( 39) 0 6 C 1 -0.000084( 5) 2 -0.000214( 23) 3 -0.000371( 40) 0 7 H 6 -0.000001( 6) 1 0.000006( 24) 2 -0.000029( 41) 0 8 C 5 -0.000057( 7) 6 -0.000341( 25) 1 0.000162( 42) 0 9 C 8 -0.000075( 8) 5 0.000278( 26) 6 0.000493( 43) 0 10 H 9 -0.000012( 9) 8 0.000018( 27) 5 0.000024( 44) 0 11 H 9 -0.000051( 10) 8 0.000031( 28) 5 0.000024( 45) 0 12 H 8 0.000001( 11) 5 -0.000003( 29) 6 0.000029( 46) 0 13 H 4 -0.000000( 12) 5 0.000001( 30) 6 0.000033( 47) 0 14 H 3 -0.000001( 13) 4 0.000002( 31) 5 0.000033( 48) 0 15 H 2 -0.000001( 14) 1 -0.000002( 32) 6 -0.000004( 49) 0 16 H 1 -0.000002( 15) 2 0.000004( 33) 3 -0.000028( 50) 0 17 H 9 -0.000054( 16) 2 -0.000002( 34) 3 0.000006( 51) 0 18 B 8 0.000059( 17) 2 -0.000483( 35) 3 0.000304( 52) 0 19 H 18 0.000000( 18) 1 0.000013( 36) 2 0.000136( 53) 0 20 H 18 -0.000007( 19) 19 -0.000074( 37) 1 -0.000022( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000674478 RMS 0.000182429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt209 Step number 1 out of a maximum of 20 Point Number: 209 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03913 NET REACTION COORDINATE UP TO THIS POINT = 8.18141 # OF POINTS ALONG THE PATH = 209 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001416 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348008 -0.069353 -0.256845 2 6 0 -2.347928 -0.069364 1.132537 3 6 0 -1.133783 -0.069328 1.815152 4 6 0 0.065428 -0.071974 1.116372 5 6 0 0.079139 -0.080883 -0.282249 6 6 0 -1.145128 -0.074197 -0.955375 7 1 0 -1.155375 -0.073957 -2.039917 8 6 0 1.328869 -0.125684 -1.083815 9 6 0 2.537704 -0.655066 -0.624700 10 1 0 3.256683 -1.055438 -1.325302 11 1 0 2.633642 -1.006427 0.394178 12 1 0 1.172687 -0.137159 -2.154444 13 1 0 0.997139 -0.045011 1.669102 14 1 0 -1.121608 -0.059903 2.898766 15 1 0 -3.282470 -0.063775 1.680362 16 1 0 -3.284820 -0.064123 -0.801498 17 1 0 3.560935 0.718684 -0.274529 18 5 0 2.530104 1.174376 -0.780982 19 1 0 2.038592 1.829804 0.080232 20 1 0 2.834537 1.605522 -1.848338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389383 0.000000 3 C 2.401565 1.392878 0.000000 4 C 2.776762 2.413411 1.387951 0.000000 5 C 2.427307 2.809343 2.422892 1.398717 0.000000 6 C 1.391002 2.409591 2.770554 2.399497 1.397130 7 H 2.145166 3.389199 3.855132 3.384158 2.147899 8 C 3.769147 4.293509 3.804187 2.537714 1.485375 9 C 4.934425 5.224971 4.446997 3.079525 2.547842 10 H 5.790209 6.198788 5.487354 4.136796 3.483461 11 H 5.110653 5.122431 4.134104 2.826746 2.799941 12 H 4.000097 4.817009 4.591525 3.453768 2.168900 13 H 3.860036 3.387915 2.136060 1.083662 2.156800 14 H 3.385562 2.150235 1.083724 2.141525 3.400161 15 H 2.150819 1.083288 2.152918 3.395081 3.892628 16 H 1.083647 2.149020 3.387306 3.860369 3.403839 17 H 5.961285 6.124990 5.198856 3.844257 3.572432 18 B 5.061379 5.385502 4.659483 3.350816 2.798506 19 H 4.791939 4.894460 4.084191 2.929799 2.760720 20 H 5.674225 6.208768 5.654542 4.389927 3.590099 6 7 8 9 10 6 C 0.000000 7 H 1.084591 0.000000 8 C 2.477863 2.662381 0.000000 9 C 3.742994 3.997419 1.397252 0.000000 10 H 4.524999 4.576050 2.153886 1.080774 0.000000 11 H 4.119400 4.599019 2.159307 1.082022 1.829533 12 H 2.610364 2.331735 1.082022 2.114619 2.423582 13 H 3.387926 4.288471 2.774005 2.829671 3.884965 14 H 3.854239 4.938819 4.676550 5.114645 6.164679 15 H 3.393442 4.285454 5.376705 6.287874 7.264842 16 H 2.145242 2.463395 4.622728 5.855105 6.636892 17 H 4.820709 5.097887 2.519925 1.748373 2.084274 18 B 3.885444 4.089744 1.795781 1.836120 2.407544 19 H 3.851464 4.280276 2.383830 2.630707 3.432767 20 H 4.410961 4.333215 2.418389 2.587596 2.744536 11 12 13 14 15 11 H 0.000000 12 H 3.063575 0.000000 13 H 2.286460 3.828684 0.000000 14 H 4.612025 5.550198 2.449773 0.000000 15 H 6.127255 5.878738 4.279665 2.480695 0.000000 16 H 6.111119 4.658881 4.943623 4.286194 2.481861 17 H 2.069552 3.157574 3.306657 5.709834 7.160030 18 B 2.479440 2.334331 3.136845 5.329071 6.432515 19 H 2.914936 3.100405 2.669094 4.637025 5.870244 20 H 3.448407 2.427423 4.297985 6.399979 7.256450 16 17 18 19 20 16 H 0.000000 17 H 6.910488 0.000000 18 B 5.945388 1.235622 0.000000 19 H 5.718664 1.917804 1.188637 0.000000 20 H 6.428851 1.947051 1.190720 2.098383 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9743053 1.0754757 0.9350708 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.1898499985 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.26D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= 0.004860 0.033169 -0.002491 Rot= 0.999957 0.005848 -0.000888 -0.007111 Ang= 1.06 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.369560469 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17455850D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.31D-02 4.55D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.51D-04 3.41D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.04D-06 1.28D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-09 5.14D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.97D-12 2.02D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.00D-15 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 343 with 63 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 -0.000016689 0.000002790 -0.000012096 2 6 0.000002266 -0.000002543 -0.000011989 3 6 0.000007002 0.000003973 0.000005922 4 6 -0.000000967 0.000003841 0.000016119 5 6 -0.000042792 0.000006054 0.000021304 6 6 -0.000013252 0.000022178 -0.000007498 7 1 -0.000001827 -0.000001535 -0.000000369 8 6 -0.000134240 -0.000428424 0.000010608 9 6 -0.000259771 -0.000176650 -0.000129730 10 1 0.000005575 0.000041491 -0.000006324 11 1 0.000009664 0.000023398 -0.000007567 12 1 0.000001828 0.000042542 0.000005896 13 1 0.000006591 -0.000000159 0.000001904 14 1 -0.000000591 0.000001547 -0.000000109 15 1 0.000000829 0.000000039 -0.000000672 16 1 -0.000001330 0.000000463 0.000000156 17 1 0.000078447 0.000203775 0.000023411 18 5 0.000516498 0.000252527 0.000179217 19 1 -0.000083126 0.000005058 -0.000069227 20 1 -0.000074112 -0.000000366 -0.000018956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516498 RMS 0.000112106 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000006( 1) 3 C 2 0.000041( 2) 1 0.000071( 20) 4 C 3 0.000030( 3) 2 0.000129( 21) 1 -0.000205( 38) 0 5 C 4 0.000016( 4) 3 0.000075( 22) 2 -0.000108( 39) 0 6 C 1 -0.000036( 5) 2 -0.000001( 23) 3 -0.000227( 40) 0 7 H 6 0.000000( 6) 1 -0.000004( 24) 2 -0.000003( 41) 0 8 C 5 0.000055( 7) 6 -0.000082( 25) 1 0.000118( 42) 0 9 C 8 -0.000218( 8) 5 0.000192( 26) 6 -0.000025( 43) 0 10 H 9 -0.000008( 9) 8 -0.000022( 27) 5 0.000071( 44) 0 11 H 9 -0.000014( 10) 8 0.000010( 28) 5 -0.000039( 45) 0 12 H 8 -0.000007( 11) 5 -0.000000( 29) 6 0.000079( 46) 0 13 H 4 0.000007( 12) 5 -0.000004( 30) 6 -0.000001( 47) 0 14 H 3 -0.000000( 13) 4 0.000001( 31) 5 0.000003( 48) 0 15 H 2 -0.000001( 14) 1 -0.000000( 32) 6 -0.000000( 49) 0 16 H 1 0.000001( 15) 2 -0.000002( 33) 3 0.000001( 50) 0 17 H 9 0.000211( 16) 2 -0.000143( 34) 3 -0.000133( 51) 0 18 B 8 0.000451( 17) 2 0.000147( 35) 3 0.000190( 52) 0 19 H 18 -0.000014( 18) 1 -0.000106( 36) 2 -0.000132( 53) 0 20 H 18 -0.000003( 19) 19 -0.000040( 37) 1 -0.000139( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000451104 RMS 0.000109965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt210 Step number 1 out of a maximum of 20 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03916 NET REACTION COORDINATE UP TO THIS POINT = 0.03916 # OF POINTS ALONG THE PATH = 210 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348082 -0.069343 -0.256877 2 6 0 -2.347908 -0.069371 1.132481 3 6 0 -1.133754 -0.069302 1.815175 4 6 0 0.065421 -0.071958 1.116453 5 6 0 0.078951 -0.080871 -0.282169 6 6 0 -1.145192 -0.074096 -0.955413 7 1 0 -1.155401 -0.073900 -2.039949 8 6 0 1.328311 -0.127753 -1.083690 9 6 0 2.536342 -0.655861 -0.625383 10 1 0 3.257235 -1.052939 -1.325794 11 1 0 2.634207 -1.005018 0.393999 12 1 0 1.172626 -0.134953 -2.154414 13 1 0 0.997203 -0.044997 1.669035 14 1 0 -1.121639 -0.059832 2.898780 15 1 0 -3.282441 -0.063774 1.680323 16 1 0 -3.284903 -0.064107 -0.801493 17 1 0 3.565818 0.730291 -0.272884 18 5 0 2.532801 1.175608 -0.780092 19 1 0 2.033506 1.830516 0.077145 20 1 0 2.830506 1.605711 -1.849894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389358 0.000000 3 C 2.401664 1.392925 0.000000 4 C 2.776877 2.413384 1.387891 0.000000 5 C 2.427192 2.809094 2.422734 1.398716 0.000000 6 C 1.391014 2.409533 2.770616 2.399630 1.397079 7 H 2.145194 3.389160 3.855187 3.384271 2.147897 8 C 3.768673 4.292949 3.803761 2.537446 1.485104 9 C 4.933296 5.223979 4.446345 3.079024 2.546995 10 H 5.790477 6.199045 5.487624 4.136976 3.483613 11 H 5.111002 5.122721 4.134349 2.826871 2.800105 12 H 4.000042 4.816860 4.591441 3.453758 2.168952 13 H 3.860138 3.387957 2.136101 1.083646 2.156773 14 H 3.385621 2.150265 1.083714 2.141483 3.400043 15 H 2.150768 1.083289 2.152922 3.395026 3.892380 16 H 1.083636 2.149010 3.387391 3.860474 3.403747 17 H 5.967737 6.130797 5.204355 3.850537 3.579988 18 B 5.064255 5.387879 4.661421 3.352801 2.801437 19 H 4.787416 4.890818 4.081861 2.927956 2.757316 20 H 5.671092 6.206161 5.652765 4.388563 3.587949 6 7 8 9 10 6 C 0.000000 7 H 1.084584 0.000000 8 C 2.477409 2.661984 0.000000 9 C 3.741800 3.996079 1.395809 0.000000 10 H 4.525117 4.576012 2.152982 1.080709 0.000000 11 H 4.119635 4.599153 2.158360 1.081955 1.829794 12 H 2.610285 2.331639 1.082007 2.114001 2.423820 13 H 3.387983 4.288484 2.773801 2.829568 3.884931 14 H 3.854292 4.938865 4.676209 5.114275 6.165049 15 H 3.393383 4.285421 5.376142 6.286899 7.265160 16 H 2.145263 2.463463 4.622276 5.853895 6.637187 17 H 4.827681 5.104816 2.529838 1.762241 2.093742 18 B 3.888462 4.092841 1.800478 1.837996 2.406038 19 H 3.846797 4.275279 2.383202 2.632197 3.432209 20 H 4.407723 4.329511 2.418379 2.588565 2.743209 11 12 13 14 15 11 H 0.000000 12 H 3.063925 0.000000 13 H 2.286294 3.828527 0.000000 14 H 4.612341 5.550141 2.449895 0.000000 15 H 6.127585 5.878597 4.279700 2.480669 0.000000 16 H 6.111496 4.658861 4.943714 4.286228 2.481818 17 H 2.079406 3.164833 3.312084 5.714543 7.165487 18 B 2.478690 2.335895 3.137859 5.330605 6.434808 19 H 2.915731 3.095809 2.669379 4.635729 5.866670 20 H 3.448114 2.423057 4.297522 6.398702 7.253809 16 17 18 19 20 16 H 0.000000 17 H 6.916854 0.000000 18 B 5.948364 1.233973 0.000000 19 H 5.713762 1.918591 1.188720 0.000000 20 H 6.425392 1.947820 1.190837 2.097433 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9723280 1.0752361 0.9349717 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.1532819245 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.27D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000086 0.000246 -0.000066 Rot= 1.000000 0.000041 -0.000011 -0.000079 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.369580902 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17451887D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.32D-02 4.54D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.51D-04 3.44D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.29D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-09 5.11D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 3.98D-12 2.06D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.06D-15 6.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 343 with 63 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 -0.000028292 0.000003808 -0.000010660 2 6 0.000008031 -0.000002416 -0.000021666 3 6 0.000010706 0.000012106 0.000009080 4 6 -0.000005825 0.000004700 0.000030794 5 6 -0.000073505 -0.000001162 0.000029776 6 6 -0.000024929 0.000040495 -0.000016034 7 1 -0.000000465 0.000003572 -0.000001132 8 6 -0.000236152 -0.000820343 0.000043258 9 6 -0.000521440 -0.000315387 -0.000268023 10 1 0.000014924 0.000084456 -0.000015280 11 1 0.000016760 0.000046133 -0.000008005 12 1 -0.000002491 0.000070734 0.000006443 13 1 0.000001617 0.000000631 -0.000002548 14 1 -0.000000940 0.000002426 0.000000489 15 1 0.000000908 0.000000022 -0.000001341 16 1 -0.000002682 0.000000566 0.000000345 17 1 0.000156338 0.000382045 0.000053923 18 5 0.000985880 0.000470869 0.000325367 19 1 -0.000163839 0.000014455 -0.000110894 20 1 -0.000134604 0.000002289 -0.000043893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985880 RMS 0.000213418 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000020( 1) 3 C 2 0.000064( 2) 1 0.000126( 20) 4 C 3 0.000053( 3) 2 0.000235( 21) 1 -0.000322( 38) 0 5 C 4 0.000032( 4) 3 0.000160( 22) 2 -0.000168( 39) 0 6 C 1 -0.000062( 5) 2 -0.000003( 23) 3 -0.000398( 40) 0 7 H 6 0.000001( 6) 1 -0.000001( 24) 2 0.000006( 41) 0 8 C 5 0.000100( 7) 6 -0.000147( 25) 1 0.000233( 42) 0 9 C 8 -0.000441( 8) 5 0.000378( 26) 6 -0.000082( 43) 0 10 H 9 -0.000012( 9) 8 -0.000043( 27) 5 0.000148( 44) 0 11 H 9 -0.000021( 10) 8 0.000012( 28) 5 -0.000079( 45) 0 12 H 8 -0.000007( 11) 5 -0.000011( 29) 6 0.000131( 46) 0 13 H 4 0.000000( 12) 5 -0.000006( 30) 6 0.000001( 47) 0 14 H 3 0.000000( 13) 4 0.000002( 31) 5 0.000004( 48) 0 15 H 2 -0.000001( 14) 1 -0.000001( 32) 6 -0.000000( 49) 0 16 H 1 0.000002( 15) 2 -0.000003( 33) 3 0.000001( 50) 0 17 H 9 0.000402( 16) 2 -0.000260( 34) 3 -0.000217( 51) 0 18 B 8 0.000859( 17) 2 0.000296( 35) 3 0.000364( 52) 0 19 H 18 -0.000006( 18) 1 -0.000204( 36) 2 -0.000234( 53) 0 20 H 18 0.000005( 19) 19 -0.000073( 37) 1 -0.000257( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000859190 RMS 0.000205512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt211 Step number 1 out of a maximum of 20 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 0.07829 # OF POINTS ALONG THE PATH = 211 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348154 -0.069333 -0.256904 2 6 0 -2.347889 -0.069377 1.132427 3 6 0 -1.133728 -0.069269 1.815198 4 6 0 0.065405 -0.071949 1.116531 5 6 0 0.078761 -0.080881 -0.282093 6 6 0 -1.145258 -0.073992 -0.955454 7 1 0 -1.155417 -0.073781 -2.039984 8 6 0 1.327731 -0.129845 -1.083563 9 6 0 2.534996 -0.656645 -0.626071 10 1 0 3.257770 -1.050415 -1.326315 11 1 0 2.634746 -1.003640 0.393801 12 1 0 1.172523 -0.132830 -2.154365 13 1 0 0.997249 -0.044980 1.668957 14 1 0 -1.121668 -0.059753 2.898795 15 1 0 -3.282415 -0.063773 1.680283 16 1 0 -3.284985 -0.064087 -0.801481 17 1 0 3.570639 0.741792 -0.271189 18 5 0 2.535531 1.176889 -0.779200 19 1 0 2.028426 1.831164 0.074056 20 1 0 2.826533 1.605881 -1.851421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389331 0.000000 3 C 2.401757 1.392969 0.000000 4 C 2.776976 2.413347 1.387827 0.000000 5 C 2.427073 2.808848 2.422581 1.398716 0.000000 6 C 1.391026 2.409479 2.770681 2.399756 1.397027 7 H 2.145231 3.389130 3.855246 3.384375 2.147889 8 C 3.768177 4.292371 3.803324 2.537170 1.484816 9 C 4.932177 5.223003 4.445711 3.078540 2.546157 10 H 5.790729 6.199295 5.487897 4.137159 3.483747 11 H 5.111325 5.122994 4.134588 2.826995 2.800246 12 H 3.999945 4.816672 4.591325 3.453719 2.168966 13 H 3.860215 3.387980 2.136128 1.083622 2.156735 14 H 3.385675 2.150294 1.083706 2.141438 3.399930 15 H 2.150713 1.083290 2.152925 3.394964 3.892135 16 H 1.083626 2.148995 3.387469 3.860563 3.403650 17 H 5.974131 6.136538 5.209789 3.856761 3.587495 18 B 5.067173 5.390295 4.663397 3.354834 2.804428 19 H 4.782873 4.887160 4.079515 2.926097 2.753897 20 H 5.667999 6.203586 5.651008 4.387217 3.585834 6 7 8 9 10 6 C 0.000000 7 H 1.084577 0.000000 8 C 2.476935 2.661561 0.000000 9 C 3.740621 3.994750 1.394383 0.000000 10 H 4.525217 4.575954 2.152075 1.080647 0.000000 11 H 4.119850 4.599270 2.157409 1.081895 1.830067 12 H 2.610164 2.331496 1.081995 2.113385 2.424022 13 H 3.388025 4.288478 2.773588 2.829479 3.884907 14 H 3.854348 4.938914 4.675858 5.113917 6.165423 15 H 3.393325 4.285394 5.375561 6.285939 7.265474 16 H 2.145283 2.463543 4.621801 5.852698 6.637465 17 H 4.834605 5.111693 2.539752 1.775985 2.103136 18 B 3.891526 4.095955 1.805262 1.839917 2.404547 19 H 3.842106 4.270226 2.382564 2.633626 3.431592 20 H 4.404526 4.325823 2.418421 2.589498 2.741826 11 12 13 14 15 11 H 0.000000 12 H 3.064238 0.000000 13 H 2.286142 3.828345 0.000000 14 H 4.612652 5.550052 2.450006 0.000000 15 H 6.127902 5.878415 4.279720 2.480648 0.000000 16 H 6.111848 4.658798 4.943781 4.286258 2.481766 17 H 2.089172 3.172109 3.317455 5.719179 7.170880 18 B 2.478000 2.337569 3.138909 5.332170 6.437141 19 H 2.916501 3.091230 2.669635 4.634416 5.863086 20 H 3.447812 2.418809 4.297055 6.397435 7.251201 16 17 18 19 20 16 H 0.000000 17 H 6.923167 0.000000 18 B 5.951380 1.232410 0.000000 19 H 5.708842 1.919466 1.188814 0.000000 20 H 6.421979 1.948712 1.190955 2.096470 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9703225 1.0749901 0.9348694 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.1165579419 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.27D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000088 0.000243 -0.000066 Rot= 1.000000 0.000040 -0.000011 -0.000078 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.369613273 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17410034D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.32D-02 4.54D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.50D-04 3.46D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.29D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-09 5.11D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.00D-12 2.09D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.13D-15 6.48D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 343 with 63 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 -0.000041202 0.000006299 -0.000014798 2 6 0.000011068 -0.000003232 -0.000030120 3 6 0.000014309 0.000019672 0.000013968 4 6 -0.000010307 0.000004049 0.000043807 5 6 -0.000108194 -0.000010996 0.000042323 6 6 -0.000038490 0.000059606 -0.000023366 7 1 -0.000000846 0.000005885 -0.000001665 8 6 -0.000343718 -0.001181550 0.000062807 9 6 -0.000736850 -0.000442458 -0.000383023 10 1 0.000021628 0.000119509 -0.000023500 11 1 0.000023918 0.000063239 -0.000011518 12 1 -0.000004822 0.000099139 0.000007245 13 1 0.000002213 0.000000593 -0.000003756 14 1 -0.000001383 0.000003934 0.000000767 15 1 0.000001232 -0.000000004 -0.000001904 16 1 -0.000003996 0.000001061 0.000000635 17 1 0.000221648 0.000538741 0.000078698 18 5 0.001416365 0.000689331 0.000463368 19 1 -0.000234753 0.000023163 -0.000155335 20 1 -0.000187819 0.000004015 -0.000064632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416365 RMS 0.000306033 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000026( 1) 3 C 2 0.000094( 2) 1 0.000201( 20) 4 C 3 0.000080( 3) 2 0.000359( 21) 1 -0.000493( 38) 0 5 C 4 0.000046( 4) 3 0.000247( 22) 2 -0.000254( 39) 0 6 C 1 -0.000090( 5) 2 0.000003( 23) 3 -0.000595( 40) 0 7 H 6 0.000002( 6) 1 -0.000002( 24) 2 0.000010( 41) 0 8 C 5 0.000152( 7) 6 -0.000206( 25) 1 0.000350( 42) 0 9 C 8 -0.000624( 8) 5 0.000549( 26) 6 -0.000111( 43) 0 10 H 9 -0.000015( 9) 8 -0.000063( 27) 5 0.000210( 44) 0 11 H 9 -0.000029( 10) 8 0.000019( 28) 5 -0.000108( 45) 0 12 H 8 -0.000008( 11) 5 -0.000017( 29) 6 0.000184( 46) 0 13 H 4 0.000000( 12) 5 -0.000009( 30) 6 0.000001( 47) 0 14 H 3 0.000001( 13) 4 0.000003( 31) 5 0.000007( 48) 0 15 H 2 -0.000002( 14) 1 -0.000002( 32) 6 -0.000000( 49) 0 16 H 1 0.000003( 15) 2 -0.000005( 33) 3 0.000002( 50) 0 17 H 9 0.000569( 16) 2 -0.000367( 34) 3 -0.000298( 51) 0 18 B 8 0.001250( 17) 2 0.000420( 35) 3 0.000503( 52) 0 19 H 18 -0.000005( 18) 1 -0.000293( 36) 2 -0.000336( 53) 0 20 H 18 0.000010( 19) 19 -0.000101( 37) 1 -0.000361( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001249535 RMS 0.000297554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt212 Step number 1 out of a maximum of 20 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 0.11744 # OF POINTS ALONG THE PATH = 212 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348229 -0.069320 -0.256930 2 6 0 -2.347869 -0.069382 1.132374 3 6 0 -1.133704 -0.069232 1.815224 4 6 0 0.065386 -0.071944 1.116609 5 6 0 0.078565 -0.080907 -0.282017 6 6 0 -1.145330 -0.073885 -0.955496 7 1 0 -1.155438 -0.073653 -2.040019 8 6 0 1.327126 -0.131962 -1.083441 9 6 0 2.533672 -0.657423 -0.626757 10 1 0 3.258280 -1.047902 -1.326858 11 1 0 2.635270 -1.002321 0.393583 12 1 0 1.172400 -0.130738 -2.154306 13 1 0 0.997296 -0.044971 1.668877 14 1 0 -1.121698 -0.059666 2.898812 15 1 0 -3.282389 -0.063774 1.680243 16 1 0 -3.285073 -0.064062 -0.801467 17 1 0 3.575396 0.753171 -0.269474 18 5 0 2.538289 1.178224 -0.778306 19 1 0 2.023356 1.831797 0.070923 20 1 0 2.822616 1.606024 -1.852923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389304 0.000000 3 C 2.401852 1.393012 0.000000 4 C 2.777076 2.413308 1.387763 0.000000 5 C 2.426951 2.808597 2.422427 1.398717 0.000000 6 C 1.391036 2.409424 2.770748 2.399886 1.396975 7 H 2.145269 3.389099 3.855307 3.384481 2.147879 8 C 3.767662 4.291776 3.802878 2.536890 1.484517 9 C 4.931085 5.222048 4.445097 3.078076 2.545343 10 H 5.790969 6.199535 5.488169 4.137342 3.483872 11 H 5.111646 5.123267 4.134838 2.827132 2.800390 12 H 3.999829 4.816464 4.591194 3.453667 2.168968 13 H 3.860293 3.388003 2.136157 1.083598 2.156698 14 H 3.385732 2.150324 1.083697 2.141394 3.399818 15 H 2.150657 1.083291 2.152928 3.394900 3.891885 16 H 1.083616 2.148981 3.387548 3.860654 3.403552 17 H 5.980467 6.142218 5.215164 3.862928 3.594951 18 B 5.070134 5.392751 4.665412 3.356914 2.807482 19 H 4.778336 4.883521 4.077196 2.924267 2.750494 20 H 5.664946 6.201041 5.649270 4.385888 3.583755 6 7 8 9 10 6 C 0.000000 7 H 1.084571 0.000000 8 C 2.476445 2.661121 0.000000 9 C 3.739471 3.993448 1.392991 0.000000 10 H 4.525306 4.575879 2.151175 1.080589 0.000000 11 H 4.120066 4.599382 2.156471 1.081837 1.830338 12 H 2.610028 2.331340 1.081985 2.112786 2.424202 13 H 3.388069 4.288472 2.773375 2.829397 3.884887 14 H 3.854407 4.938967 4.675501 5.113579 6.165802 15 H 3.393264 4.285367 5.374963 6.285001 7.265777 16 H 2.145302 2.463625 4.621309 5.851529 6.637729 17 H 4.841477 5.118521 2.549651 1.789584 2.112460 18 B 3.894640 4.099113 1.810141 1.841897 2.403109 19 H 3.837412 4.265155 2.381941 2.635032 3.430961 20 H 4.401371 4.322179 2.418510 2.590398 2.740415 11 12 13 14 15 11 H 0.000000 12 H 3.064537 0.000000 13 H 2.286012 3.828151 0.000000 14 H 4.612980 5.549949 2.450121 0.000000 15 H 6.128218 5.878213 4.279741 2.480627 0.000000 16 H 6.112195 4.658721 4.943849 4.286289 2.481711 17 H 2.098865 3.179351 3.322775 5.723760 7.176211 18 B 2.477399 2.339318 3.139995 5.333767 6.439511 19 H 2.917323 3.086634 2.669929 4.633137 5.859525 20 H 3.447514 2.414620 4.296587 6.396181 7.248625 16 17 18 19 20 16 H 0.000000 17 H 6.929424 0.000000 18 B 5.954439 1.230923 0.000000 19 H 5.703925 1.920451 1.188908 0.000000 20 H 6.418614 1.949704 1.191074 2.095464 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9682565 1.0747349 0.9347620 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.0788312549 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.27D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000089 0.000238 -0.000066 Rot= 1.000000 0.000039 -0.000011 -0.000077 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.369656305 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17331131D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.33D-02 4.53D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.50D-04 3.49D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.30D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-09 5.12D-06. 45 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.01D-12 2.12D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.19D-15 6.59D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 343 with 63 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 -0.000054911 0.000009832 -0.000018890 2 6 0.000013558 -0.000003813 -0.000037798 3 6 0.000017204 0.000027383 0.000018897 4 6 -0.000014441 0.000001995 0.000056405 5 6 -0.000141465 -0.000025125 0.000053791 6 6 -0.000053523 0.000077191 -0.000029902 7 1 -0.000001328 0.000007737 -0.000002135 8 6 -0.000448297 -0.001511544 0.000078565 9 6 -0.000919020 -0.000554009 -0.000483888 10 1 0.000026901 0.000150129 -0.000031475 11 1 0.000029786 0.000076422 -0.000015230 12 1 -0.000007445 0.000123596 0.000008384 13 1 0.000002815 0.000000227 -0.000004852 14 1 -0.000001898 0.000005484 0.000001077 15 1 0.000001534 -0.000000069 -0.000002369 16 1 -0.000005393 0.000001628 0.000000960 17 1 0.000277673 0.000674045 0.000101132 18 5 0.001808573 0.000903626 0.000586146 19 1 -0.000297192 0.000030784 -0.000196363 20 1 -0.000233133 0.000004481 -0.000082455 ------------------------------------------------------------------- Cartesian Forces: Max 0.001808573 RMS 0.000390069 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000031( 1) 3 C 2 0.000126( 2) 1 0.000287( 20) 4 C 3 0.000108( 3) 2 0.000491( 21) 1 -0.000677( 38) 0 5 C 4 0.000059( 4) 3 0.000339( 22) 2 -0.000344( 39) 0 6 C 1 -0.000116( 5) 2 0.000014( 23) 3 -0.000791( 40) 0 7 H 6 0.000002( 6) 1 -0.000003( 24) 2 0.000014( 41) 0 8 C 5 0.000206( 7) 6 -0.000257( 25) 1 0.000464( 42) 0 9 C 8 -0.000779( 8) 5 0.000705( 26) 6 -0.000127( 43) 0 10 H 9 -0.000018( 9) 8 -0.000083( 27) 5 0.000264( 44) 0 11 H 9 -0.000037( 10) 8 0.000025( 28) 5 -0.000130( 45) 0 12 H 8 -0.000009( 11) 5 -0.000024( 29) 6 0.000230( 46) 0 13 H 4 -0.000000( 12) 5 -0.000011( 30) 6 0.000000( 47) 0 14 H 3 0.000001( 13) 4 0.000004( 31) 5 0.000010( 48) 0 15 H 2 -0.000003( 14) 1 -0.000003( 32) 6 0.000000( 49) 0 16 H 1 0.000004( 15) 2 -0.000007( 33) 3 0.000003( 50) 0 17 H 9 0.000712( 16) 2 -0.000462( 34) 3 -0.000365( 51) 0 18 B 8 0.001618( 17) 2 0.000531( 35) 3 0.000611( 52) 0 19 H 18 -0.000005( 18) 1 -0.000372( 36) 2 -0.000431( 53) 0 20 H 18 0.000014( 19) 19 -0.000123( 37) 1 -0.000450( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001618128 RMS 0.000383670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt213 Step number 1 out of a maximum of 20 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.15658 # OF POINTS ALONG THE PATH = 213 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348309 -0.069305 -0.256957 2 6 0 -2.347851 -0.069388 1.132321 3 6 0 -1.133680 -0.069192 1.815251 4 6 0 0.065364 -0.071943 1.116689 5 6 0 0.078362 -0.080949 -0.281941 6 6 0 -1.145408 -0.073776 -0.955538 7 1 0 -1.155462 -0.073522 -2.040055 8 6 0 1.326497 -0.134103 -1.083324 9 6 0 2.532373 -0.658195 -0.627441 10 1 0 3.258767 -1.045402 -1.327423 11 1 0 2.635780 -1.001064 0.393344 12 1 0 1.172257 -0.128676 -2.154236 13 1 0 0.997343 -0.044972 1.668795 14 1 0 -1.121731 -0.059570 2.898831 15 1 0 -3.282363 -0.063775 1.680204 16 1 0 -3.285166 -0.064032 -0.801449 17 1 0 3.580086 0.764423 -0.267742 18 5 0 2.541076 1.179617 -0.777411 19 1 0 2.018305 1.832420 0.067744 20 1 0 2.818765 1.606138 -1.854401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389278 0.000000 3 C 2.401951 1.393056 0.000000 4 C 2.777180 2.413267 1.387698 0.000000 5 C 2.426827 2.808341 2.422272 1.398719 0.000000 6 C 1.391044 2.409366 2.770818 2.400020 1.396925 7 H 2.145307 3.389068 3.855371 3.384591 2.147870 8 C 3.767131 4.291165 3.802423 2.536606 1.484210 9 C 4.930021 5.221115 4.444504 3.077631 2.544554 10 H 5.791197 6.199767 5.488441 4.137527 3.483989 11 H 5.111966 5.123542 4.135098 2.827283 2.800537 12 H 3.999696 4.816236 4.591047 3.453603 2.168956 13 H 3.860375 3.388026 2.136187 1.083574 2.156662 14 H 3.385791 2.150354 1.083688 2.141350 3.399705 15 H 2.150600 1.083291 2.152930 3.394834 3.891630 16 H 1.083606 2.148966 3.387630 3.860747 3.403454 17 H 5.986743 6.147833 5.220476 3.869034 3.602350 18 B 5.073141 5.395247 4.667467 3.359042 2.810601 19 H 4.773815 4.879909 4.074914 2.922475 2.747115 20 H 5.661942 6.198533 5.647557 4.384580 3.581718 6 7 8 9 10 6 C 0.000000 7 H 1.084564 0.000000 8 C 2.475941 2.660663 0.000000 9 C 3.738352 3.992174 1.391632 0.000000 10 H 4.525386 4.575786 2.150284 1.080533 0.000000 11 H 4.120283 4.599487 2.155549 1.081783 1.830606 12 H 2.609878 2.331170 1.081976 2.112205 2.424362 13 H 3.388117 4.288468 2.773165 2.829322 3.884871 14 H 3.854468 4.939021 4.675140 5.113260 6.166186 15 H 3.393200 4.285339 5.374348 6.284085 7.266072 16 H 2.145321 2.463711 4.620800 5.850391 6.637982 17 H 4.848293 5.125297 2.559529 1.803033 2.121706 18 B 3.897806 4.102319 1.815116 1.843941 2.401729 19 H 3.832724 4.260075 2.381338 2.636420 3.430321 20 H 4.398265 4.318589 2.418649 2.591265 2.738973 11 12 13 14 15 11 H 0.000000 12 H 3.064820 0.000000 13 H 2.285905 3.827945 0.000000 14 H 4.613325 5.549832 2.450240 0.000000 15 H 6.128534 5.877991 4.279762 2.480605 0.000000 16 H 6.112541 4.658629 4.943921 4.286321 2.481654 17 H 2.108482 3.186554 3.328041 5.728284 7.181477 18 B 2.476895 2.341141 3.141123 5.335400 6.441920 19 H 2.918206 3.082027 2.670268 4.631901 5.855994 20 H 3.447223 2.410492 4.296121 6.394944 7.246089 16 17 18 19 20 16 H 0.000000 17 H 6.935623 0.000000 18 B 5.957544 1.229509 0.000000 19 H 5.699021 1.921543 1.189003 0.000000 20 H 6.415306 1.950791 1.191193 2.094417 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9661261 1.0744699 0.9346491 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.0399868357 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.27D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000090 0.000234 -0.000067 Rot= 1.000000 0.000039 -0.000011 -0.000076 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.369708771 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17216662D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.33D-02 4.53D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.49D-04 3.51D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.30D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-09 5.12D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.03D-12 2.15D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.16D-15 6.63D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 344 with 63 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 -0.000069036 0.000014233 -0.000022678 2 6 0.000015462 -0.000004061 -0.000044493 3 6 0.000019287 0.000035284 0.000023837 4 6 -0.000018634 -0.000001473 0.000068263 5 6 -0.000173234 -0.000043680 0.000064147 6 6 -0.000069654 0.000093130 -0.000035662 7 1 -0.000001901 0.000009323 -0.000002550 8 6 -0.000549038 -0.001810720 0.000091050 9 6 -0.001070446 -0.000650196 -0.000571573 10 1 0.000030862 0.000176628 -0.000039130 11 1 0.000034561 0.000086123 -0.000019079 12 1 -0.000010351 0.000144065 0.000009695 13 1 0.000003373 -0.000000410 -0.000005856 14 1 -0.000002458 0.000007065 0.000001401 15 1 0.000001797 -0.000000160 -0.000002737 16 1 -0.000006855 0.000002281 0.000001327 17 1 0.000324938 0.000789095 0.000121451 18 5 0.002163227 0.001112135 0.000693883 19 1 -0.000351289 0.000037387 -0.000233817 20 1 -0.000270612 0.000003951 -0.000097480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002163227 RMS 0.000465769 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000033( 1) 3 C 2 0.000159( 2) 1 0.000381( 20) 4 C 3 0.000138( 3) 2 0.000631( 21) 1 -0.000869( 38) 0 5 C 4 0.000072( 4) 3 0.000435( 22) 2 -0.000436( 39) 0 6 C 1 -0.000141( 5) 2 0.000029( 23) 3 -0.000984( 40) 0 7 H 6 0.000003( 6) 1 -0.000004( 24) 2 0.000017( 41) 0 8 C 5 0.000263( 7) 6 -0.000299( 25) 1 0.000577( 42) 0 9 C 8 -0.000908( 8) 5 0.000846( 26) 6 -0.000133( 43) 0 10 H 9 -0.000020( 9) 8 -0.000102( 27) 5 0.000310( 44) 0 11 H 9 -0.000043( 10) 8 0.000031( 28) 5 -0.000146( 45) 0 12 H 8 -0.000010( 11) 5 -0.000031( 29) 6 0.000267( 46) 0 13 H 4 -0.000000( 12) 5 -0.000014( 30) 6 -0.000001( 47) 0 14 H 3 0.000001( 13) 4 0.000005( 31) 5 0.000013( 48) 0 15 H 2 -0.000003( 14) 1 -0.000003( 32) 6 0.000000( 49) 0 16 H 1 0.000005( 15) 2 -0.000009( 33) 3 0.000004( 50) 0 17 H 9 0.000834( 16) 2 -0.000546( 34) 3 -0.000419( 51) 0 18 B 8 0.001964( 17) 2 0.000631( 35) 3 0.000690( 52) 0 19 H 18 -0.000007( 18) 1 -0.000443( 36) 2 -0.000518( 53) 0 20 H 18 0.000018( 19) 19 -0.000139( 37) 1 -0.000524( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001964443 RMS 0.000464130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt214 Step number 1 out of a maximum of 20 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.19573 # OF POINTS ALONG THE PATH = 214 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348393 -0.069287 -0.256984 2 6 0 -2.347833 -0.069392 1.132268 3 6 0 -1.133658 -0.069149 1.815280 4 6 0 0.065341 -0.071947 1.116771 5 6 0 0.078153 -0.081009 -0.281864 6 6 0 -1.145495 -0.073665 -0.955580 7 1 0 -1.155492 -0.073389 -2.040092 8 6 0 1.325842 -0.136269 -1.083210 9 6 0 2.531099 -0.658961 -0.628123 10 1 0 3.259231 -1.042916 -1.328009 11 1 0 2.636276 -0.999870 0.393085 12 1 0 1.172093 -0.126648 -2.154155 13 1 0 0.997390 -0.044982 1.668712 14 1 0 -1.121768 -0.059466 2.898852 15 1 0 -3.282338 -0.063778 1.680165 16 1 0 -3.285266 -0.063998 -0.801429 17 1 0 3.584709 0.775543 -0.265989 18 5 0 2.543892 1.181070 -0.776515 19 1 0 2.013278 1.833037 0.064521 20 1 0 2.814988 1.606222 -1.855856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389252 0.000000 3 C 2.402053 1.393099 0.000000 4 C 2.777287 2.413225 1.387632 0.000000 5 C 2.426702 2.808080 2.422115 1.398723 0.000000 6 C 1.391050 2.409304 2.770890 2.400160 1.396875 7 H 2.145345 3.389035 3.855436 3.384703 2.147859 8 C 3.766583 4.290537 3.801959 2.536319 1.483893 9 C 4.928986 5.220206 4.443933 3.077206 2.543791 10 H 5.791416 6.199990 5.488713 4.137712 3.484099 11 H 5.112289 5.123819 4.135370 2.827449 2.800689 12 H 3.999547 4.815988 4.590884 3.453526 2.168931 13 H 3.860461 3.388050 2.136219 1.083550 2.156628 14 H 3.385853 2.150384 1.083680 2.141307 3.399592 15 H 2.150542 1.083292 2.152931 3.394766 3.891369 16 H 1.083596 2.148952 3.387715 3.860845 3.403355 17 H 5.992955 6.153380 5.225722 3.875075 3.609691 18 B 5.076196 5.397785 4.669564 3.361219 2.813786 19 H 4.769316 4.876331 4.072674 2.920728 2.743768 20 H 5.658996 6.196071 5.645876 4.383300 3.579730 6 7 8 9 10 6 C 0.000000 7 H 1.084557 0.000000 8 C 2.475423 2.660187 0.000000 9 C 3.737265 3.990928 1.390308 0.000000 10 H 4.525457 4.575677 2.149401 1.080481 0.000000 11 H 4.120503 4.599589 2.154643 1.081733 1.830871 12 H 2.609713 2.330987 1.081968 2.111641 2.424502 13 H 3.388169 4.288465 2.772956 2.829254 3.884859 14 H 3.854531 4.939078 4.674774 5.112962 6.166577 15 H 3.393133 4.285309 5.373716 6.283191 7.266357 16 H 2.145338 2.463800 4.620276 5.849284 6.638224 17 H 4.855050 5.132020 2.569382 1.816324 2.130872 18 B 3.901026 4.105574 1.820190 1.846049 2.400410 19 H 3.828050 4.254992 2.380760 2.637792 3.429672 20 H 4.395218 4.315061 2.418845 2.592099 2.737500 11 12 13 14 15 11 H 0.000000 12 H 3.065090 0.000000 13 H 2.285822 3.827728 0.000000 14 H 4.613688 5.549701 2.450364 0.000000 15 H 6.128852 5.877748 4.279785 2.480580 0.000000 16 H 6.112886 4.658524 4.943997 4.286353 2.481596 17 H 2.118017 3.193717 3.333248 5.732746 7.186675 18 B 2.476489 2.343043 3.142293 5.337070 6.444368 19 H 2.919152 3.077414 2.670658 4.630714 5.852500 20 H 3.446939 2.406434 4.295663 6.393732 7.243600 16 17 18 19 20 16 H 0.000000 17 H 6.941763 0.000000 18 B 5.960697 1.228164 0.000000 19 H 5.694135 1.922739 1.189098 0.000000 20 H 6.412063 1.951967 1.191312 2.093330 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9639298 1.0741945 0.9345302 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.9999530198 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.28D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000091 0.000229 -0.000067 Rot= 1.000000 0.000038 -0.000011 -0.000075 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.369769492 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17068484D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.34D-02 4.52D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.49D-04 3.53D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.00D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-09 5.12D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.05D-12 2.17D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.22D-15 6.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 344 with 63 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 -0.000083468 0.000019437 -0.000026059 2 6 0.000016727 -0.000003943 -0.000050141 3 6 0.000020517 0.000043370 0.000028783 4 6 -0.000022992 -0.000006391 0.000079278 5 6 -0.000203473 -0.000066528 0.000073389 6 6 -0.000086734 0.000107359 -0.000040654 7 1 -0.000002567 0.000010688 -0.000002908 8 6 -0.000645078 -0.002079651 0.000100566 9 6 -0.001193402 -0.000731498 -0.000646899 10 1 0.000033659 0.000199241 -0.000046416 11 1 0.000038407 0.000092692 -0.000023006 12 1 -0.000013480 0.000160686 0.000011123 13 1 0.000003875 -0.000001297 -0.000006775 14 1 -0.000003056 0.000008681 0.000001740 15 1 0.000002012 -0.000000263 -0.000003007 16 1 -0.000008366 0.000003030 0.000001740 17 1 0.000363990 0.000885045 0.000139797 18 5 0.002481091 0.001313587 0.000786958 19 1 -0.000397247 0.000043138 -0.000267647 20 1 -0.000300417 0.000002617 -0.000109865 ------------------------------------------------------------------- Cartesian Forces: Max 0.002481091 RMS 0.000533407 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000034( 1) 3 C 2 0.000192( 2) 1 0.000482( 20) 4 C 3 0.000169( 3) 2 0.000776( 21) 1 -0.001065( 38) 0 5 C 4 0.000084( 4) 3 0.000535( 22) 2 -0.000529( 39) 0 6 C 1 -0.000165( 5) 2 0.000048( 23) 3 -0.001173( 40) 0 7 H 6 0.000003( 6) 1 -0.000005( 24) 2 0.000019( 41) 0 8 C 5 0.000321( 7) 6 -0.000332( 25) 1 0.000689( 42) 0 9 C 8 -0.001014( 8) 5 0.000974( 26) 6 -0.000130( 43) 0 10 H 9 -0.000022( 9) 8 -0.000120( 27) 5 0.000349( 44) 0 11 H 9 -0.000049( 10) 8 0.000036( 28) 5 -0.000157( 45) 0 12 H 8 -0.000011( 11) 5 -0.000039( 29) 6 0.000298( 46) 0 13 H 4 -0.000000( 12) 5 -0.000016( 30) 6 -0.000002( 47) 0 14 H 3 0.000002( 13) 4 0.000006( 31) 5 0.000015( 48) 0 15 H 2 -0.000003( 14) 1 -0.000003( 32) 6 0.000000( 49) 0 16 H 1 0.000006( 15) 2 -0.000012( 33) 3 0.000005( 50) 0 17 H 9 0.000936( 16) 2 -0.000619( 34) 3 -0.000461( 51) 0 18 B 8 0.002288( 17) 2 0.000722( 35) 3 0.000743( 52) 0 19 H 18 -0.000009( 18) 1 -0.000504( 36) 2 -0.000597( 53) 0 20 H 18 0.000021( 19) 19 -0.000150( 37) 1 -0.000583( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002288150 RMS 0.000539280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt215 Step number 1 out of a maximum of 20 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.23488 # OF POINTS ALONG THE PATH = 215 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348483 -0.069265 -0.257011 2 6 0 -2.347816 -0.069396 1.132216 3 6 0 -1.133637 -0.069101 1.815311 4 6 0 0.065316 -0.071956 1.116854 5 6 0 0.077936 -0.081087 -0.281787 6 6 0 -1.145590 -0.073552 -0.955623 7 1 0 -1.155527 -0.073255 -2.040128 8 6 0 1.325164 -0.138461 -1.083100 9 6 0 2.529850 -0.659720 -0.628801 10 1 0 3.259671 -1.040445 -1.328617 11 1 0 2.636759 -0.998741 0.392804 12 1 0 1.171909 -0.124658 -2.154064 13 1 0 0.997439 -0.045003 1.668627 14 1 0 -1.121807 -0.059354 2.898874 15 1 0 -3.282313 -0.063781 1.680129 16 1 0 -3.285374 -0.063957 -0.801406 17 1 0 3.589260 0.786523 -0.264216 18 5 0 2.546739 1.182585 -0.775620 19 1 0 2.008281 1.833651 0.061253 20 1 0 2.811298 1.606275 -1.857287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389227 0.000000 3 C 2.402160 1.393143 0.000000 4 C 2.777398 2.413183 1.387567 0.000000 5 C 2.426574 2.807813 2.421957 1.398728 0.000000 6 C 1.391053 2.409240 2.770964 2.400304 1.396827 7 H 2.145383 3.389002 3.855504 3.384819 2.147849 8 C 3.766018 4.289892 3.801487 2.536028 1.483567 9 C 4.927982 5.219319 4.443384 3.076802 2.543054 10 H 5.791626 6.200206 5.488985 4.137899 3.484202 11 H 5.112615 5.124100 4.135656 2.827631 2.800847 12 H 3.999380 4.815720 4.590705 3.453437 2.168893 13 H 3.860552 3.388076 2.136254 1.083527 2.156595 14 H 3.385918 2.150413 1.083671 2.141265 3.399480 15 H 2.150483 1.083293 2.152930 3.394697 3.891103 16 H 1.083586 2.148939 3.387803 3.860947 3.403256 17 H 5.999102 6.158855 5.230898 3.881046 3.616968 18 B 5.079299 5.400367 4.671703 3.363449 2.817042 19 H 4.764847 4.872794 4.070484 2.919031 2.740461 20 H 5.656117 6.193663 5.644234 4.382053 3.577801 6 7 8 9 10 6 C 0.000000 7 H 1.084550 0.000000 8 C 2.474891 2.659696 0.000000 9 C 3.736210 3.989711 1.389017 0.000000 10 H 4.525520 4.575552 2.148528 1.080431 0.000000 11 H 4.120728 4.599687 2.153755 1.081685 1.831134 12 H 2.609535 2.330790 1.081961 2.111095 2.424619 13 H 3.388225 4.288463 2.772749 2.829194 3.884852 14 H 3.854597 4.939137 4.674403 5.112684 6.166975 15 H 3.393062 4.285279 5.373067 6.282320 7.266635 16 H 2.145356 2.463893 4.619736 5.848210 6.638456 17 H 4.861747 5.138686 2.579205 1.829452 2.139951 18 B 3.904302 4.108879 1.825363 1.848224 2.399154 19 H 3.823396 4.249914 2.380213 2.639150 3.429015 20 H 4.392241 4.311606 2.419104 2.592899 2.735993 11 12 13 14 15 11 H 0.000000 12 H 3.065346 0.000000 13 H 2.285763 3.827499 0.000000 14 H 4.614072 5.549557 2.450494 0.000000 15 H 6.129174 5.877485 4.279808 2.480553 0.000000 16 H 6.113234 4.658406 4.944078 4.286387 2.481536 17 H 2.127464 3.200838 3.338391 5.737143 7.191802 18 B 2.476187 2.345026 3.143509 5.338778 6.446858 19 H 2.920164 3.072803 2.671104 4.629580 5.849050 20 H 3.446663 2.402457 4.295215 6.392551 7.241166 16 17 18 19 20 16 H 0.000000 17 H 6.947841 0.000000 18 B 5.963898 1.226887 0.000000 19 H 5.689277 1.924033 1.189193 0.000000 20 H 6.408898 1.953227 1.191431 2.092207 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9616660 1.0739082 0.9344050 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.9586639586 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.28D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000092 0.000224 -0.000067 Rot= 1.000000 0.000038 -0.000011 -0.000073 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.369837348 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16888746D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.34D-02 4.51D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.49D-04 3.56D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.23D-09 5.12D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.07D-12 2.18D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.28D-15 6.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 344 with 63 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 -0.000098157 0.000025402 -0.000028957 2 6 0.000017306 -0.000003429 -0.000054707 3 6 0.000020879 0.000051614 0.000033723 4 6 -0.000027561 -0.000012789 0.000089389 5 6 -0.000232146 -0.000093449 0.000081527 6 6 -0.000104641 0.000119805 -0.000044876 7 1 -0.000003327 0.000011850 -0.000003210 8 6 -0.000735624 -0.002318978 0.000107402 9 6 -0.001290097 -0.000798551 -0.000710663 10 1 0.000035436 0.000218202 -0.000053292 11 1 0.000041470 0.000096466 -0.000026953 12 1 -0.000016769 0.000173640 0.000012618 13 1 0.000004314 -0.000002422 -0.000007613 14 1 -0.000003683 0.000010332 0.000002091 15 1 0.000002176 -0.000000363 -0.000003178 16 1 -0.000009920 0.000003881 0.000002199 17 1 0.000395396 0.000963080 0.000156303 18 5 0.002763053 0.001506850 0.000865816 19 1 -0.000435326 0.000048205 -0.000297832 20 1 -0.000322778 0.000000654 -0.000119786 ------------------------------------------------------------------- Cartesian Forces: Max 0.002763053 RMS 0.000593270 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000033( 1) 3 C 2 0.000226( 2) 1 0.000590( 20) 4 C 3 0.000202( 3) 2 0.000927( 21) 1 -0.001262( 38) 0 5 C 4 0.000096( 4) 3 0.000640( 22) 2 -0.000620( 39) 0 6 C 1 -0.000187( 5) 2 0.000071( 23) 3 -0.001355( 40) 0 7 H 6 0.000003( 6) 1 -0.000007( 24) 2 0.000021( 41) 0 8 C 5 0.000381( 7) 6 -0.000357( 25) 1 0.000798( 42) 0 9 C 8 -0.001098( 8) 5 0.001089( 26) 6 -0.000121( 43) 0 10 H 9 -0.000023( 9) 8 -0.000137( 27) 5 0.000382( 44) 0 11 H 9 -0.000053( 10) 8 0.000042( 28) 5 -0.000162( 45) 0 12 H 8 -0.000013( 11) 5 -0.000047( 29) 6 0.000322( 46) 0 13 H 4 -0.000000( 12) 5 -0.000018( 30) 6 -0.000004( 47) 0 14 H 3 0.000002( 13) 4 0.000008( 31) 5 0.000018( 48) 0 15 H 2 -0.000003( 14) 1 -0.000003( 32) 6 0.000001( 49) 0 16 H 1 0.000007( 15) 2 -0.000014( 33) 3 0.000007( 50) 0 17 H 9 0.001019( 16) 2 -0.000681( 34) 3 -0.000492( 51) 0 18 B 8 0.002589( 17) 2 0.000804( 35) 3 0.000772( 52) 0 19 H 18 -0.000013( 18) 1 -0.000557( 36) 2 -0.000668( 53) 0 20 H 18 0.000023( 19) 19 -0.000155( 37) 1 -0.000629( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002589014 RMS 0.000609451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt216 Step number 1 out of a maximum of 20 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.27402 # OF POINTS ALONG THE PATH = 216 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348580 -0.069239 -0.257038 2 6 0 -2.347800 -0.069398 1.132165 3 6 0 -1.133618 -0.069051 1.815344 4 6 0 0.065289 -0.071971 1.116940 5 6 0 0.077711 -0.081185 -0.281709 6 6 0 -1.145694 -0.073438 -0.955665 7 1 0 -1.155568 -0.073121 -2.040164 8 6 0 1.324461 -0.140678 -1.082995 9 6 0 2.528627 -0.660473 -0.629477 10 1 0 3.260089 -1.037988 -1.329248 11 1 0 2.637232 -0.997677 0.392503 12 1 0 1.171704 -0.122709 -2.153962 13 1 0 0.997487 -0.045036 1.668540 14 1 0 -1.121851 -0.059232 2.898899 15 1 0 -3.282289 -0.063785 1.680094 16 1 0 -3.285490 -0.063910 -0.801379 17 1 0 3.593740 0.797359 -0.262418 18 5 0 2.549615 1.184165 -0.774727 19 1 0 2.003320 1.834264 0.057942 20 1 0 2.807704 1.606299 -1.858694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389203 0.000000 3 C 2.402270 1.393188 0.000000 4 C 2.777514 2.413139 1.387500 0.000000 5 C 2.426446 2.807541 2.421797 1.398735 0.000000 6 C 1.391054 2.409172 2.771040 2.400453 1.396781 7 H 2.145420 3.388968 3.855573 3.384937 2.147837 8 C 3.765439 4.289232 3.801007 2.535734 1.483233 9 C 4.927009 5.218457 4.442857 3.076417 2.542343 10 H 5.791828 6.200414 5.489259 4.138087 3.484299 11 H 5.112947 5.124388 4.135957 2.827832 2.801012 12 H 3.999197 4.815432 4.590511 3.453336 2.168842 13 H 3.860648 3.388103 2.136291 1.083504 2.156563 14 H 3.385986 2.150443 1.083663 2.141224 3.399367 15 H 2.150424 1.083294 2.152929 3.394626 3.890832 16 H 1.083576 2.148927 3.387893 3.861054 3.403158 17 H 6.005179 6.164254 5.235998 3.886943 3.624178 18 B 5.082453 5.402993 4.673888 3.365732 2.820369 19 H 4.760417 4.869306 4.068348 2.917392 2.737203 20 H 5.653316 6.191318 5.642639 4.380848 3.575939 6 7 8 9 10 6 C 0.000000 7 H 1.084544 0.000000 8 C 2.474348 2.659187 0.000000 9 C 3.735190 3.988523 1.387762 0.000000 10 H 4.525576 4.575412 2.147665 1.080385 0.000000 11 H 4.120959 4.599783 2.152884 1.081640 1.831393 12 H 2.609344 2.330580 1.081956 2.110565 2.424715 13 H 3.388286 4.288463 2.772544 2.829140 3.884848 14 H 3.854664 4.939197 4.674029 5.112428 6.167380 15 H 3.392986 4.285247 5.372402 6.281473 7.266905 16 H 2.145373 2.463989 4.619183 5.847171 6.638681 17 H 4.868378 5.145293 2.588993 1.842409 2.148941 18 B 3.907635 4.112235 1.830639 1.850466 2.397964 19 H 3.818772 4.244849 2.379702 2.640494 3.428352 20 H 4.389342 4.308237 2.419431 2.593667 2.734450 11 12 13 14 15 11 H 0.000000 12 H 3.065587 0.000000 13 H 2.285729 3.827258 0.000000 14 H 4.614478 5.549399 2.450628 0.000000 15 H 6.129500 5.877202 4.279832 2.480524 0.000000 16 H 6.113585 4.658275 4.944164 4.286422 2.481475 17 H 2.136816 3.207915 3.343464 5.741469 7.196852 18 B 2.475991 2.347093 3.144771 5.340526 6.449389 19 H 2.921244 3.068199 2.671610 4.628506 5.845651 20 H 3.446395 2.398572 4.294784 6.391407 7.238799 16 17 18 19 20 16 H 0.000000 17 H 6.953853 0.000000 18 B 5.967148 1.225673 0.000000 19 H 5.684454 1.925418 1.189287 0.000000 20 H 6.405820 1.954567 1.191550 2.091050 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9593336 1.0736102 0.9342732 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.9160536085 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.28D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000093 0.000219 -0.000068 Rot= 1.000000 0.000038 -0.000011 -0.000072 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.369911279 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16679978D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.35D-02 4.51D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.49D-04 3.58D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.32D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.23D-09 5.12D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.09D-12 2.19D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.34D-15 6.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 345 with 63 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 -0.000113066 0.000032087 -0.000031309 2 6 0.000017157 -0.000002484 -0.000058168 3 6 0.000020368 0.000059976 0.000038635 4 6 -0.000032372 -0.000020699 0.000098543 5 6 -0.000259213 -0.000124166 0.000088571 6 6 -0.000123252 0.000130394 -0.000048327 7 1 -0.000004183 0.000012818 -0.000003456 8 6 -0.000819957 -0.002529397 0.000111842 9 6 -0.001362701 -0.000852084 -0.000763646 10 1 0.000036331 0.000233746 -0.000059721 11 1 0.000043877 0.000097774 -0.000030865 12 1 -0.000020154 0.000183137 0.000014131 13 1 0.000004682 -0.000003774 -0.000008375 14 1 -0.000004334 0.000012019 0.000002450 15 1 0.000002284 -0.000000447 -0.000003248 16 1 -0.000011508 0.000004839 0.000002704 17 1 0.000419727 0.001024402 0.000171098 18 5 0.003010128 0.001690877 0.000930958 19 1 -0.000465837 0.000052758 -0.000324385 20 1 -0.000337978 -0.000001778 -0.000127432 ------------------------------------------------------------------- Cartesian Forces: Max 0.003010128 RMS 0.000645661 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000031( 1) 3 C 2 0.000259( 2) 1 0.000703( 20) 4 C 3 0.000235( 3) 2 0.001083( 21) 1 -0.001458( 38) 0 5 C 4 0.000107( 4) 3 0.000749( 22) 2 -0.000708( 39) 0 6 C 1 -0.000208( 5) 2 0.000098( 23) 3 -0.001531( 40) 0 7 H 6 0.000003( 6) 1 -0.000009( 24) 2 0.000023( 41) 0 8 C 5 0.000442( 7) 6 -0.000374( 25) 1 0.000906( 42) 0 9 C 8 -0.001162( 8) 5 0.001191( 26) 6 -0.000106( 43) 0 10 H 9 -0.000024( 9) 8 -0.000153( 27) 5 0.000408( 44) 0 11 H 9 -0.000057( 10) 8 0.000047( 28) 5 -0.000164( 45) 0 12 H 8 -0.000014( 11) 5 -0.000054( 29) 6 0.000340( 46) 0 13 H 4 -0.000000( 12) 5 -0.000020( 30) 6 -0.000007( 47) 0 14 H 3 0.000003( 13) 4 0.000009( 31) 5 0.000021( 48) 0 15 H 2 -0.000004( 14) 1 -0.000003( 32) 6 0.000001( 49) 0 16 H 1 0.000009( 15) 2 -0.000017( 33) 3 0.000008( 50) 0 17 H 9 0.001084( 16) 2 -0.000734( 34) 3 -0.000511( 51) 0 18 B 8 0.002867( 17) 2 0.000879( 35) 3 0.000779( 52) 0 19 H 18 -0.000017( 18) 1 -0.000601( 36) 2 -0.000732( 53) 0 20 H 18 0.000025( 19) 19 -0.000156( 37) 1 -0.000661( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002866873 RMS 0.000674944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt217 Step number 1 out of a maximum of 20 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.31317 # OF POINTS ALONG THE PATH = 217 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348682 -0.069208 -0.257066 2 6 0 -2.347786 -0.069400 1.132114 3 6 0 -1.133602 -0.068996 1.815379 4 6 0 0.065260 -0.071993 1.117028 5 6 0 0.077479 -0.081304 -0.281631 6 6 0 -1.145807 -0.073323 -0.955708 7 1 0 -1.155615 -0.072986 -2.040200 8 6 0 1.323733 -0.142920 -1.082893 9 6 0 2.527431 -0.661218 -0.630151 10 1 0 3.260484 -1.035547 -1.329900 11 1 0 2.637696 -0.996679 0.392180 12 1 0 1.171478 -0.120804 -2.153851 13 1 0 0.997536 -0.045082 1.668451 14 1 0 -1.121898 -0.059102 2.898925 15 1 0 -3.282265 -0.063790 1.680061 16 1 0 -3.285615 -0.063855 -0.801349 17 1 0 3.598144 0.808044 -0.260594 18 5 0 2.552522 1.185810 -0.773836 19 1 0 1.998404 1.834881 0.054589 20 1 0 2.804219 1.606293 -1.860075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389180 0.000000 3 C 2.402384 1.393232 0.000000 4 C 2.777635 2.413094 1.387434 0.000000 5 C 2.426316 2.807263 2.421636 1.398743 0.000000 6 C 1.391052 2.409101 2.771118 2.400608 1.396736 7 H 2.145458 3.388932 3.855645 3.385059 2.147826 8 C 3.764845 4.288556 3.800518 2.535436 1.482891 9 C 4.926068 5.217620 4.442353 3.076054 2.541659 10 H 5.792023 6.200616 5.489535 4.138279 3.484389 11 H 5.113286 5.124683 4.136276 2.828052 2.801187 12 H 3.998998 4.815125 4.590301 3.453223 2.168779 13 H 3.860748 3.388131 2.136330 1.083481 2.156533 14 H 3.386057 2.150472 1.083654 2.141184 3.399255 15 H 2.150364 1.083295 2.152927 3.394554 3.890555 16 H 1.083566 2.148915 3.387987 3.861165 3.403060 17 H 6.011184 6.169573 5.241019 3.892760 3.631318 18 B 5.085659 5.405665 4.676118 3.368072 2.823771 19 H 4.756033 4.865873 4.066275 2.915818 2.734002 20 H 5.650605 6.189047 5.641099 4.379690 3.574155 6 7 8 9 10 6 C 0.000000 7 H 1.084537 0.000000 8 C 2.473792 2.658664 0.000000 9 C 3.734204 3.987365 1.386541 0.000000 10 H 4.525626 4.575258 2.146811 1.080342 0.000000 11 H 4.121200 4.599880 2.152033 1.081598 1.831648 12 H 2.609140 2.330357 1.081953 2.110051 2.424788 13 H 3.388352 4.288465 2.772340 2.829094 3.884850 14 H 3.854734 4.939260 4.673651 5.112194 6.167794 15 H 3.392907 4.285215 5.371721 6.280650 7.267168 16 H 2.145390 2.464089 4.618616 5.846166 6.638898 17 H 4.874942 5.151839 2.598741 1.855190 2.157837 18 B 3.911026 4.115644 1.836018 1.852778 2.396840 19 H 3.814185 4.239804 2.379232 2.641827 3.427683 20 H 4.386536 4.304964 2.419835 2.594404 2.732871 11 12 13 14 15 11 H 0.000000 12 H 3.065816 0.000000 13 H 2.285723 3.827007 0.000000 14 H 4.614908 5.549228 2.450768 0.000000 15 H 6.129833 5.876900 4.279858 2.480491 0.000000 16 H 6.113943 4.658131 4.944254 4.286458 2.481412 17 H 2.146066 3.214948 3.348462 5.745720 7.201824 18 B 2.475905 2.349247 3.146083 5.342316 6.451964 19 H 2.922395 3.063612 2.672181 4.627495 5.842310 20 H 3.446135 2.394789 4.294373 6.390307 7.236507 16 17 18 19 20 16 H 0.000000 17 H 6.959797 0.000000 18 B 5.970449 1.224521 0.000000 19 H 5.679674 1.926889 1.189381 0.000000 20 H 6.402842 1.955980 1.191668 2.089863 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9569314 1.0733001 0.9341342 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.8720544257 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.29D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000093 0.000214 -0.000068 Rot= 1.000000 0.000037 -0.000011 -0.000071 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.369990282 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16444930D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.35D-02 4.50D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.50D-04 3.60D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.32D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.23D-09 5.11D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.11D-12 2.19D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.41D-15 7.11D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 345 with 63 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 -0.000128159 0.000039453 -0.000033056 2 6 0.000016244 -0.000001070 -0.000060507 3 6 0.000018989 0.000068407 0.000043493 4 6 -0.000037445 -0.000030143 0.000106695 5 6 -0.000284626 -0.000158360 0.000094533 6 6 -0.000142436 0.000139050 -0.000051006 7 1 -0.000005134 0.000013599 -0.000003644 8 6 -0.000897435 -0.002711658 0.000114164 9 6 -0.001413350 -0.000892885 -0.000806611 10 1 0.000036476 0.000246112 -0.000065672 11 1 0.000045746 0.000096942 -0.000034688 12 1 -0.000023571 0.000189403 0.000015620 13 1 0.000004976 -0.000005341 -0.000009063 14 1 -0.000005002 0.000013737 0.000002816 15 1 0.000002334 -0.000000499 -0.000003217 16 1 -0.000013123 0.000005908 0.000003253 17 1 0.000437553 0.001070225 0.000184308 18 5 0.003223449 0.001864694 0.000982926 19 1 -0.000489134 0.000056953 -0.000347348 20 1 -0.000346352 -0.000004527 -0.000132997 ------------------------------------------------------------------- Cartesian Forces: Max 0.003223449 RMS 0.000690889 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000027( 1) 3 C 2 0.000293( 2) 1 0.000821( 20) 4 C 3 0.000270( 3) 2 0.001244( 21) 1 -0.001650( 38) 0 5 C 4 0.000117( 4) 3 0.000863( 22) 2 -0.000793( 39) 0 6 C 1 -0.000227( 5) 2 0.000129( 23) 3 -0.001697( 40) 0 7 H 6 0.000004( 6) 1 -0.000011( 24) 2 0.000024( 41) 0 8 C 5 0.000506( 7) 6 -0.000382( 25) 1 0.001013( 42) 0 9 C 8 -0.001208( 8) 5 0.001281( 26) 6 -0.000087( 43) 0 10 H 9 -0.000025( 9) 8 -0.000167( 27) 5 0.000429( 44) 0 11 H 9 -0.000060( 10) 8 0.000052( 28) 5 -0.000161( 45) 0 12 H 8 -0.000015( 11) 5 -0.000062( 29) 6 0.000351( 46) 0 13 H 4 -0.000000( 12) 5 -0.000021( 30) 6 -0.000010( 47) 0 14 H 3 0.000003( 13) 4 0.000010( 31) 5 0.000024( 48) 0 15 H 2 -0.000004( 14) 1 -0.000003( 32) 6 0.000001( 49) 0 16 H 1 0.000010( 15) 2 -0.000019( 33) 3 0.000010( 50) 0 17 H 9 0.001133( 16) 2 -0.000777( 34) 3 -0.000520( 51) 0 18 B 8 0.003122( 17) 2 0.000948( 35) 3 0.000767( 52) 0 19 H 18 -0.000022( 18) 1 -0.000637( 36) 2 -0.000789( 53) 0 20 H 18 0.000027( 19) 19 -0.000153( 37) 1 -0.000680( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003121627 RMS 0.000736025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt218 Step number 1 out of a maximum of 20 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.35232 # OF POINTS ALONG THE PATH = 218 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348793 -0.069173 -0.257093 2 6 0 -2.347773 -0.069400 1.132064 3 6 0 -1.133587 -0.068937 1.815417 4 6 0 0.065227 -0.072021 1.117117 5 6 0 0.077238 -0.081446 -0.281552 6 6 0 -1.145931 -0.073207 -0.955750 7 1 0 -1.155670 -0.072851 -2.040236 8 6 0 1.322981 -0.145188 -1.082796 9 6 0 2.526261 -0.661954 -0.630822 10 1 0 3.260856 -1.033122 -1.330575 11 1 0 2.638152 -0.995747 0.391837 12 1 0 1.171230 -0.118948 -2.153730 13 1 0 0.997585 -0.045142 1.668360 14 1 0 -1.121950 -0.058961 2.898954 15 1 0 -3.282242 -0.063795 1.680030 16 1 0 -3.285750 -0.063793 -0.801315 17 1 0 3.602472 0.818571 -0.258740 18 5 0 2.555459 1.187523 -0.772949 19 1 0 1.993540 1.835506 0.051195 20 1 0 2.800857 1.606259 -1.861431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389158 0.000000 3 C 2.402503 1.393276 0.000000 4 C 2.777760 2.413048 1.387367 0.000000 5 C 2.426185 2.806980 2.421473 1.398752 0.000000 6 C 1.391048 2.409027 2.771197 2.400767 1.396693 7 H 2.145496 3.388896 3.855718 3.385184 2.147814 8 C 3.764238 4.287865 3.800023 2.535136 1.482542 9 C 4.925160 5.216809 4.441873 3.075711 2.541002 10 H 5.792212 6.200813 5.489813 4.138473 3.484474 11 H 5.113636 5.124989 4.136614 2.828294 2.801371 12 H 3.998783 4.814798 4.590077 3.453098 2.168704 13 H 3.860854 3.388160 2.136372 1.083459 2.156505 14 H 3.386131 2.150501 1.083646 2.141145 3.399143 15 H 2.150303 1.083296 2.152923 3.394479 3.890273 16 H 1.083557 2.148903 3.388084 3.861282 3.402962 17 H 6.017113 6.174808 5.245956 3.898492 3.638383 18 B 5.088917 5.408384 4.678396 3.370468 2.827248 19 H 4.751705 4.862504 4.064272 2.914317 2.730868 20 H 5.647996 6.186860 5.639622 4.378589 3.572460 6 7 8 9 10 6 C 0.000000 7 H 1.084530 0.000000 8 C 2.473226 2.658127 0.000000 9 C 3.733254 3.986239 1.385355 0.000000 10 H 4.525671 4.575090 2.145969 1.080301 0.000000 11 H 4.121451 4.599979 2.151201 1.081559 1.831900 12 H 2.608923 2.330122 1.081951 2.109552 2.424838 13 H 3.388422 4.288469 2.772138 2.829054 3.884857 14 H 3.854805 4.939325 4.673270 5.111982 6.168217 15 H 3.392824 4.285181 5.371025 6.279852 7.267426 16 H 2.145406 2.464193 4.618036 5.845197 6.639109 17 H 4.881436 5.158321 2.608444 1.867788 2.166633 18 B 3.914478 4.119106 1.841501 1.855159 2.395787 19 H 3.809646 4.234789 2.378810 2.643150 3.427011 20 H 4.383833 4.301801 2.420322 2.595109 2.731252 11 12 13 14 15 11 H 0.000000 12 H 3.066031 0.000000 13 H 2.285744 3.826744 0.000000 14 H 4.615363 5.549044 2.450914 0.000000 15 H 6.130176 5.876578 4.279884 2.480456 0.000000 16 H 6.114309 4.657976 4.944351 4.286496 2.481347 17 H 2.155206 3.221935 3.353379 5.749892 7.206712 18 B 2.475931 2.351491 3.147447 5.344149 6.454584 19 H 2.923621 3.059049 2.672824 4.626555 5.839035 20 H 3.445885 2.391122 4.293989 6.389259 7.234302 16 17 18 19 20 16 H 0.000000 17 H 6.965670 0.000000 18 B 5.973802 1.223427 0.000000 19 H 5.674946 1.928439 1.189474 0.000000 20 H 6.399977 1.957462 1.191785 2.088648 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9544582 1.0729771 0.9339876 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.8265972008 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.29D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000093 0.000209 -0.000068 Rot= 1.000000 0.000037 -0.000011 -0.000069 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.370073418 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16448569D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.36D-02 4.49D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.51D-04 3.62D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.32D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.23D-09 5.10D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.13D-12 2.19D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.47D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 345 with 63 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 -0.000143393 0.000047452 -0.000034144 2 6 0.000014534 0.000000853 -0.000061717 3 6 0.000016753 0.000076848 0.000048269 4 6 -0.000042796 -0.000041139 0.000113805 5 6 -0.000308332 -0.000195676 0.000099422 6 6 -0.000162057 0.000145704 -0.000052917 7 1 -0.000006182 0.000014199 -0.000003776 8 6 -0.000967488 -0.002866560 0.000114635 9 6 -0.001444132 -0.000921788 -0.000840303 10 1 0.000035994 0.000255537 -0.000071113 11 1 0.000047179 0.000094287 -0.000038374 12 1 -0.000026956 0.000192683 0.000017046 13 1 0.000005190 -0.000007112 -0.000009680 14 1 -0.000005681 0.000015480 0.000003185 15 1 0.000002322 -0.000000501 -0.000003083 16 1 -0.000014756 0.000007090 0.000003845 17 1 0.000449436 0.001101763 0.000196057 18 5 0.003404260 0.002027404 0.001022310 19 1 -0.000505612 0.000060932 -0.000366792 20 1 -0.000348284 -0.000007455 -0.000136675 ------------------------------------------------------------------- Cartesian Forces: Max 0.003404260 RMS 0.000729272 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000022( 1) 3 C 2 0.000326( 2) 1 0.000943( 20) 4 C 3 0.000306( 3) 2 0.001409( 21) 1 -0.001835( 38) 0 5 C 4 0.000127( 4) 3 0.000980( 22) 2 -0.000872( 39) 0 6 C 1 -0.000244( 5) 2 0.000162( 23) 3 -0.001855( 40) 0 7 H 6 0.000004( 6) 1 -0.000013( 24) 2 0.000025( 41) 0 8 C 5 0.000570( 7) 6 -0.000383( 25) 1 0.001118( 42) 0 9 C 8 -0.001238( 8) 5 0.001359( 26) 6 -0.000066( 43) 0 10 H 9 -0.000025( 9) 8 -0.000180( 27) 5 0.000444( 44) 0 11 H 9 -0.000063( 10) 8 0.000058( 28) 5 -0.000156( 45) 0 12 H 8 -0.000016( 11) 5 -0.000069( 29) 6 0.000357( 46) 0 13 H 4 -0.000001( 12) 5 -0.000022( 30) 6 -0.000013( 47) 0 14 H 3 0.000003( 13) 4 0.000012( 31) 5 0.000028( 48) 0 15 H 2 -0.000004( 14) 1 -0.000003( 32) 6 0.000001( 49) 0 16 H 1 0.000011( 15) 2 -0.000022( 33) 3 0.000012( 50) 0 17 H 9 0.001168( 16) 2 -0.000812( 34) 3 -0.000519( 51) 0 18 B 8 0.003353( 17) 2 0.001012( 35) 3 0.000737( 52) 0 19 H 18 -0.000028( 18) 1 -0.000666( 36) 2 -0.000838( 53) 0 20 H 18 0.000029( 19) 19 -0.000146( 37) 1 -0.000686( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003353232 RMS 0.000792928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt219 Step number 1 out of a maximum of 20 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.39146 # OF POINTS ALONG THE PATH = 219 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348911 -0.069133 -0.257120 2 6 0 -2.347763 -0.069398 1.132016 3 6 0 -1.133575 -0.068874 1.815456 4 6 0 0.065191 -0.072058 1.117208 5 6 0 0.076988 -0.081614 -0.281472 6 6 0 -1.146065 -0.073091 -0.955792 7 1 0 -1.155733 -0.072716 -2.040272 8 6 0 1.322206 -0.147482 -1.082702 9 6 0 2.525118 -0.662680 -0.631491 10 1 0 3.261207 -1.030712 -1.331272 11 1 0 2.638603 -0.994883 0.391472 12 1 0 1.170960 -0.117144 -2.153600 13 1 0 0.997634 -0.045217 1.668268 14 1 0 -1.122006 -0.058808 2.898986 15 1 0 -3.282221 -0.063799 1.680002 16 1 0 -3.285895 -0.063721 -0.801276 17 1 0 3.606721 0.828934 -0.256853 18 5 0 2.558426 1.189305 -0.772068 19 1 0 1.988735 1.836143 0.047762 20 1 0 2.797630 1.606198 -1.862760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389137 0.000000 3 C 2.402626 1.393321 0.000000 4 C 2.777891 2.413001 1.387300 0.000000 5 C 2.426053 2.806692 2.421309 1.398763 0.000000 6 C 1.391041 2.408949 2.771279 2.400932 1.396652 7 H 2.145534 3.388858 3.855793 3.385312 2.147803 8 C 3.763618 4.287160 3.799521 2.534833 1.482186 9 C 4.924287 5.216024 4.441418 3.075390 2.540372 10 H 5.792397 6.201005 5.490095 4.138670 3.484554 11 H 5.113998 5.125307 4.136973 2.828559 2.801568 12 H 3.998553 4.814453 4.589838 3.452961 2.168616 13 H 3.860965 3.388190 2.136416 1.083437 2.156478 14 H 3.386208 2.150529 1.083638 2.141108 3.399032 15 H 2.150242 1.083297 2.152917 3.394404 3.889986 16 H 1.083547 2.148893 3.388184 3.861403 3.402866 17 H 6.022962 6.179955 5.250803 3.904134 3.645369 18 B 5.092228 5.411151 4.680723 3.372924 2.830804 19 H 4.747441 4.859209 4.062345 2.912896 2.727813 20 H 5.645502 6.184770 5.638219 4.377554 3.570864 6 7 8 9 10 6 C 0.000000 7 H 1.084523 0.000000 8 C 2.472650 2.657576 0.000000 9 C 3.732341 3.985145 1.384203 0.000000 10 H 4.525712 4.574910 2.145137 1.080263 0.000000 11 H 4.121714 4.600082 2.150390 1.081522 1.832148 12 H 2.608695 2.329875 1.081950 2.109068 2.424864 13 H 3.388497 4.288474 2.771938 2.829021 3.884869 14 H 3.854879 4.939392 4.672887 5.111794 6.168649 15 H 3.392737 4.285145 5.370315 6.279080 7.267678 16 H 2.145422 2.464301 4.617446 5.844266 6.639316 17 H 4.887856 5.164738 2.618096 1.880194 2.175325 18 B 3.917991 4.122623 1.847088 1.857611 2.394804 19 H 3.805163 4.229812 2.378441 2.644467 3.426336 20 H 4.381248 4.298761 2.420901 2.595784 2.729593 11 12 13 14 15 11 H 0.000000 12 H 3.066234 0.000000 13 H 2.285794 3.826471 0.000000 14 H 4.615846 5.548848 2.451066 0.000000 15 H 6.130529 5.876238 4.279911 2.480418 0.000000 16 H 6.114686 4.657809 4.944452 4.286534 2.481281 17 H 2.164229 3.228876 3.358209 5.753978 7.211512 18 B 2.476071 2.353827 3.148865 5.346026 6.457250 19 H 2.924922 3.054518 2.673543 4.625691 5.835834 20 H 3.445646 2.387583 4.293636 6.388271 7.232195 16 17 18 19 20 16 H 0.000000 17 H 6.971469 0.000000 18 B 5.977208 1.222389 0.000000 19 H 5.670279 1.930062 1.189566 0.000000 20 H 6.397238 1.959006 1.191901 2.087410 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9519133 1.0726406 0.9338330 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.7796113233 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.29D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000093 0.000203 -0.000068 Rot= 1.000000 0.000036 -0.000011 -0.000068 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.370159809 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16852700D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.36D-02 4.49D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.52D-04 3.64D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.32D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.23D-09 5.09D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.16D-12 2.18D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.53D-15 7.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 345 with 63 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 -0.000158719 0.000056030 -0.000034525 2 6 0.000011999 0.000003332 -0.000061791 3 6 0.000013680 0.000085234 0.000052930 4 6 -0.000048435 -0.000053696 0.000119837 5 6 -0.000330275 -0.000235721 0.000103251 6 6 -0.000181969 0.000150287 -0.000054065 7 1 -0.000007324 0.000014624 -0.000003850 8 6 -0.001029631 -0.002994950 0.000113511 9 6 -0.001457086 -0.000939656 -0.000865446 10 1 0.000035001 0.000262258 -0.000076021 11 1 0.000048265 0.000090118 -0.000041875 12 1 -0.000030249 0.000193233 0.000018373 13 1 0.000005320 -0.000009076 -0.000010230 14 1 -0.000006362 0.000017243 0.000003553 15 1 0.000002246 -0.000000436 -0.000002846 16 1 -0.000016400 0.000008385 0.000004478 17 1 0.000455928 0.001120223 0.000206463 18 5 0.003553910 0.002178180 0.001049736 19 1 -0.000515702 0.000064822 -0.000382820 20 1 -0.000344200 -0.000010435 -0.000138664 ------------------------------------------------------------------- Cartesian Forces: Max 0.003553910 RMS 0.000761134 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000016( 1) 3 C 2 0.000359( 2) 1 0.001067( 20) 4 C 3 0.000343( 3) 2 0.001577( 21) 1 -0.002012( 38) 0 5 C 4 0.000137( 4) 3 0.001101( 22) 2 -0.000946( 39) 0 6 C 1 -0.000260( 5) 2 0.000198( 23) 3 -0.002003( 40) 0 7 H 6 0.000004( 6) 1 -0.000015( 24) 2 0.000026( 41) 0 8 C 5 0.000636( 7) 6 -0.000375( 25) 1 0.001222( 42) 0 9 C 8 -0.001252( 8) 5 0.001425( 26) 6 -0.000044( 43) 0 10 H 9 -0.000025( 9) 8 -0.000192( 27) 5 0.000455( 44) 0 11 H 9 -0.000065( 10) 8 0.000063( 28) 5 -0.000148( 45) 0 12 H 8 -0.000017( 11) 5 -0.000076( 29) 6 0.000358( 46) 0 13 H 4 -0.000001( 12) 5 -0.000023( 30) 6 -0.000016( 47) 0 14 H 3 0.000004( 13) 4 0.000013( 31) 5 0.000031( 48) 0 15 H 2 -0.000003( 14) 1 -0.000003( 32) 6 0.000001( 49) 0 16 H 1 0.000012( 15) 2 -0.000025( 33) 3 0.000015( 50) 0 17 H 9 0.001188( 16) 2 -0.000839( 34) 3 -0.000510( 51) 0 18 B 8 0.003562( 17) 2 0.001072( 35) 3 0.000692( 52) 0 19 H 18 -0.000033( 18) 1 -0.000687( 36) 2 -0.000880( 53) 0 20 H 18 0.000030( 19) 19 -0.000136( 37) 1 -0.000682( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003561696 RMS 0.000845846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt220 Step number 1 out of a maximum of 20 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.43061 # OF POINTS ALONG THE PATH = 220 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.349037 -0.069087 -0.257146 2 6 0 -2.347755 -0.069395 1.131969 3 6 0 -1.133566 -0.068806 1.815498 4 6 0 0.065153 -0.072104 1.117301 5 6 0 0.076729 -0.081808 -0.281393 6 6 0 -1.146211 -0.072976 -0.955833 7 1 0 -1.155805 -0.072583 -2.040307 8 6 0 1.321407 -0.149801 -1.082613 9 6 0 2.524003 -0.663397 -0.632157 10 1 0 3.261537 -1.028319 -1.331992 11 1 0 2.639049 -0.994086 0.391086 12 1 0 1.170669 -0.115395 -2.153460 13 1 0 0.997682 -0.045308 1.668173 14 1 0 -1.122066 -0.058644 2.899019 15 1 0 -3.282201 -0.063802 1.679978 16 1 0 -3.286050 -0.063639 -0.801233 17 1 0 3.610888 0.839124 -0.254930 18 5 0 2.561424 1.191158 -0.771192 19 1 0 1.983997 1.836796 0.044292 20 1 0 2.794553 1.606111 -1.864062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389116 0.000000 3 C 2.402753 1.393365 0.000000 4 C 2.778026 2.412954 1.387233 0.000000 5 C 2.425921 2.806398 2.421143 1.398776 0.000000 6 C 1.391032 2.408867 2.771363 2.401101 1.396614 7 H 2.145571 3.388819 3.855871 3.385443 2.147791 8 C 3.762987 4.286443 3.799013 2.534528 1.481823 9 C 4.923450 5.215267 4.440987 3.075090 2.539770 10 H 5.792578 6.201194 5.490382 4.138872 3.484630 11 H 5.114374 5.125639 4.137356 2.828848 2.801778 12 H 3.998310 4.814091 4.589586 3.452814 2.168518 13 H 3.861081 3.388221 2.136463 1.083415 2.156453 14 H 3.386288 2.150557 1.083630 2.141072 3.398922 15 H 2.150180 1.083298 2.152911 3.394326 3.889693 16 H 1.083538 2.148884 3.388288 3.861529 3.402771 17 H 6.028728 6.185009 5.255555 3.909680 3.652273 18 B 5.095595 5.413969 4.683100 3.375442 2.834441 19 H 4.743252 4.855994 4.060503 2.911565 2.724846 20 H 5.643137 6.182788 5.636899 4.376593 3.569381 6 7 8 9 10 6 C 0.000000 7 H 1.084516 0.000000 8 C 2.472066 2.657013 0.000000 9 C 3.731465 3.984085 1.383087 0.000000 10 H 4.525750 4.574719 2.144316 1.080228 0.000000 11 H 4.121992 4.600190 2.149601 1.081488 1.832391 12 H 2.608456 2.329617 1.081952 2.108597 2.424865 13 H 3.388576 4.288481 2.771739 2.828994 3.884886 14 H 3.854955 4.939461 4.672501 5.111629 6.169092 15 H 3.392645 4.285109 5.369592 6.278335 7.267927 16 H 2.145438 2.464413 4.616846 5.843374 6.639519 17 H 4.894199 5.171087 2.627690 1.892403 2.183908 18 B 3.921566 4.126195 1.852781 1.860136 2.393896 19 H 3.800747 4.224883 2.378131 2.645781 3.425661 20 H 4.378794 4.295859 2.421580 2.596431 2.727892 11 12 13 14 15 11 H 0.000000 12 H 3.066423 0.000000 13 H 2.285873 3.826188 0.000000 14 H 4.616359 5.548640 2.451223 0.000000 15 H 6.130895 5.875880 4.279939 2.480377 0.000000 16 H 6.115076 4.657633 4.944559 4.286574 2.481214 17 H 2.173124 3.235768 3.362944 5.757972 7.216220 18 B 2.476329 2.356257 3.150339 5.347949 6.459962 19 H 2.926304 3.050028 2.674345 4.624910 5.832717 20 H 3.445417 2.384184 4.293322 6.387352 7.230199 16 17 18 19 20 16 H 0.000000 17 H 6.977191 0.000000 18 B 5.980667 1.221405 0.000000 19 H 5.665683 1.931750 1.189658 0.000000 20 H 6.394639 1.960606 1.192015 2.086153 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9492957 1.0722898 0.9336698 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.7310253083 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.30D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000093 0.000198 -0.000068 Rot= 1.000000 0.000036 -0.000011 -0.000066 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.370248640 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17247322D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.37D-02 4.48D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.52D-04 3.65D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.23D-09 5.10D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.18D-12 2.17D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.59D-15 7.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 345 with 63 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 -0.000174127 0.000065130 -0.000034111 2 6 0.000008665 0.000006420 -0.000060646 3 6 0.000009855 0.000093487 0.000057413 4 6 -0.000054393 -0.000067810 0.000124721 5 6 -0.000350339 -0.000278106 0.000106134 6 6 -0.000201942 0.000152753 -0.000054485 7 1 -0.000008565 0.000014878 -0.000003912 8 6 -0.001083508 -0.003097694 0.000111045 9 6 -0.001454206 -0.000947391 -0.000882749 10 1 0.000033610 0.000266506 -0.000080375 11 1 0.000049081 0.000084731 -0.000045149 12 1 -0.000033388 0.000191326 0.000019581 13 1 0.000005324 -0.000011218 -0.000010743 14 1 -0.000007044 0.000019015 0.000003880 15 1 0.000002095 -0.000000284 -0.000002513 16 1 -0.000018091 0.000009794 0.000005116 17 1 0.000457568 0.001126806 0.000215643 18 5 0.003673834 0.002316313 0.001065873 19 1 -0.000519859 0.000068711 -0.000395583 20 1 -0.000334570 -0.000013366 -0.000139139 ------------------------------------------------------------------- Cartesian Forces: Max 0.003673834 RMS 0.000786803 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000009( 1) 3 C 2 0.000391( 2) 1 0.001194( 20) 4 C 3 0.000381( 3) 2 0.001747( 21) 1 -0.002178( 38) 0 5 C 4 0.000146( 4) 3 0.001224( 22) 2 -0.001012( 39) 0 6 C 1 -0.000273( 5) 2 0.000236( 23) 3 -0.002139( 40) 0 7 H 6 0.000004( 6) 1 -0.000018( 24) 2 0.000026( 41) 0 8 C 5 0.000703( 7) 6 -0.000361( 25) 1 0.001325( 42) 0 9 C 8 -0.001253( 8) 5 0.001480( 26) 6 -0.000021( 43) 0 10 H 9 -0.000025( 9) 8 -0.000203( 27) 5 0.000461( 44) 0 11 H 9 -0.000066( 10) 8 0.000069( 28) 5 -0.000138( 45) 0 12 H 8 -0.000017( 11) 5 -0.000083( 29) 6 0.000354( 46) 0 13 H 4 -0.000001( 12) 5 -0.000024( 30) 6 -0.000020( 47) 0 14 H 3 0.000004( 13) 4 0.000014( 31) 5 0.000034( 48) 0 15 H 2 -0.000003( 14) 1 -0.000002( 32) 6 0.000000( 49) 0 16 H 1 0.000013( 15) 2 -0.000028( 33) 3 0.000017( 50) 0 17 H 9 0.001196( 16) 2 -0.000858( 34) 3 -0.000493( 51) 0 18 B 8 0.003747( 17) 2 0.001128( 35) 3 0.000634( 52) 0 19 H 18 -0.000038( 18) 1 -0.000700( 36) 2 -0.000916( 53) 0 20 H 18 0.000032( 19) 19 -0.000123( 37) 1 -0.000667( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003747089 RMS 0.000894957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt221 Step number 1 out of a maximum of 20 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.46976 # OF POINTS ALONG THE PATH = 221 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.349173 -0.069035 -0.257171 2 6 0 -2.347750 -0.069389 1.131925 3 6 0 -1.133560 -0.068733 1.815542 4 6 0 0.065110 -0.072160 1.117396 5 6 0 0.076461 -0.082031 -0.281313 6 6 0 -1.146369 -0.072862 -0.955874 7 1 0 -1.155887 -0.072450 -2.040341 8 6 0 1.320586 -0.152144 -1.082527 9 6 0 2.522917 -0.664102 -0.632821 10 1 0 3.261847 -1.025943 -1.332734 11 1 0 2.639492 -0.993356 0.390678 12 1 0 1.170356 -0.113706 -2.153313 13 1 0 0.997729 -0.045417 1.668076 14 1 0 -1.122132 -0.058468 2.899055 15 1 0 -3.282183 -0.063803 1.679958 16 1 0 -3.286218 -0.063545 -0.801184 17 1 0 3.614972 0.849135 -0.252967 18 5 0 2.564452 1.193084 -0.770324 19 1 0 1.979334 1.837472 0.040787 20 1 0 2.791641 1.605999 -1.865337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389097 0.000000 3 C 2.402885 1.393410 0.000000 4 C 2.778165 2.412905 1.387166 0.000000 5 C 2.425789 2.806101 2.420977 1.398789 0.000000 6 C 1.391020 2.408783 2.771449 2.401276 1.396578 7 H 2.145609 3.388778 3.855950 3.385577 2.147779 8 C 3.762346 4.285714 3.798500 2.534222 1.481455 9 C 4.922649 5.214539 4.440583 3.074812 2.539195 10 H 5.792758 6.201380 5.490674 4.139078 3.484700 11 H 5.114768 5.125988 4.137764 2.829164 2.802002 12 H 3.998053 4.813712 4.589321 3.452656 2.168408 13 H 3.861202 3.388254 2.136512 1.083394 2.156430 14 H 3.386371 2.150584 1.083622 2.141037 3.398812 15 H 2.150117 1.083299 2.152902 3.394248 3.889397 16 H 1.083528 2.148875 3.388394 3.861660 3.402678 17 H 6.034407 6.189965 5.260207 3.915125 3.659089 18 B 5.099018 5.416837 4.685529 3.378024 2.838160 19 H 4.739147 4.852871 4.058754 2.910333 2.721978 20 H 5.640914 6.180926 5.635673 4.375716 3.568022 6 7 8 9 10 6 C 0.000000 7 H 1.084509 0.000000 8 C 2.471476 2.656441 0.000000 9 C 3.730628 3.983059 1.382004 0.000000 10 H 4.525787 4.574519 2.143506 1.080196 0.000000 11 H 4.122287 4.600307 2.148833 1.081457 1.832630 12 H 2.608207 2.329350 1.081956 2.108140 2.424842 13 H 3.388660 4.288490 2.771542 2.828974 3.884909 14 H 3.855032 4.939532 4.672114 5.111490 6.169547 15 H 3.392550 4.285071 5.368856 6.277619 7.268174 16 H 2.145453 2.464528 4.616237 5.842522 6.639721 17 H 4.900461 5.177366 2.637221 1.904405 2.192376 18 B 3.925206 4.129824 1.858578 1.862733 2.393062 19 H 3.796409 4.220012 2.377889 2.647093 3.424988 20 H 4.376485 4.293110 2.422367 2.597050 2.726147 11 12 13 14 15 11 H 0.000000 12 H 3.066600 0.000000 13 H 2.285983 3.825895 0.000000 14 H 4.616903 5.548421 2.451386 0.000000 15 H 6.131277 5.875505 4.279968 2.480333 0.000000 16 H 6.115482 4.657448 4.944671 4.286615 2.481145 17 H 2.181883 3.242611 3.367579 5.761869 7.220831 18 B 2.476707 2.358784 3.151872 5.349919 6.462724 19 H 2.927767 3.045589 2.675236 4.624216 5.829691 20 H 3.445200 2.380941 4.293053 6.386510 7.228326 16 17 18 19 20 16 H 0.000000 17 H 6.982832 0.000000 18 B 5.984180 1.220472 0.000000 19 H 5.661167 1.933498 1.189747 0.000000 20 H 6.392196 1.962257 1.192127 2.084881 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9466050 1.0719239 0.9334976 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.6807683332 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.30D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000092 0.000192 -0.000068 Rot= 1.000000 0.000035 -0.000011 -0.000064 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.370339159 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17629963D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.37D-02 4.47D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.53D-04 3.67D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.23D-09 5.18D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.20D-12 2.15D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.65D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 345 with 63 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 -0.000189422 0.000074678 -0.000032991 2 6 0.000004395 0.000010154 -0.000058520 3 6 0.000005157 0.000101533 0.000061744 4 6 -0.000060607 -0.000083483 0.000128521 5 6 -0.000368623 -0.000322289 0.000107801 6 6 -0.000222025 0.000153028 -0.000054130 7 1 -0.000009878 0.000014964 -0.000003832 8 6 -0.001128692 -0.003175816 0.000107451 9 6 -0.001437358 -0.000945838 -0.000892875 10 1 0.000031907 0.000268525 -0.000084147 11 1 0.000049689 0.000078417 -0.000048162 12 1 -0.000036335 0.000187241 0.000020623 13 1 0.000005316 -0.000013528 -0.000011141 14 1 -0.000007699 0.000020790 0.000004271 15 1 0.000001896 -0.000000024 -0.000002066 16 1 -0.000019678 0.000011313 0.000005855 17 1 0.000454865 0.001122698 0.000223699 18 5 0.003765600 0.002441022 0.001071422 19 1 -0.000518621 0.000072743 -0.000405180 20 1 -0.000319888 -0.000016128 -0.000138345 ------------------------------------------------------------------- Cartesian Forces: Max 0.003765600 RMS 0.000806609 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000001( 1) 3 C 2 0.000423( 2) 1 0.001322( 20) 4 C 3 0.000419( 3) 2 0.001918( 21) 1 -0.002332( 38) 0 5 C 4 0.000155( 4) 3 0.001350( 22) 2 -0.001069( 39) 0 6 C 1 -0.000285( 5) 2 0.000277( 23) 3 -0.002264( 40) 0 7 H 6 0.000004( 6) 1 -0.000020( 24) 2 0.000027( 41) 0 8 C 5 0.000770( 7) 6 -0.000338( 25) 1 0.001426( 42) 0 9 C 8 -0.001242( 8) 5 0.001525( 26) 6 0.000002( 43) 0 10 H 9 -0.000025( 9) 8 -0.000212( 27) 5 0.000464( 44) 0 11 H 9 -0.000067( 10) 8 0.000074( 28) 5 -0.000127( 45) 0 12 H 8 -0.000018( 11) 5 -0.000089( 29) 6 0.000346( 46) 0 13 H 4 -0.000001( 12) 5 -0.000025( 30) 6 -0.000024( 47) 0 14 H 3 0.000004( 13) 4 0.000016( 31) 5 0.000037( 48) 0 15 H 2 -0.000003( 14) 1 -0.000002( 32) 6 0.000000( 49) 0 16 H 1 0.000014( 15) 2 -0.000031( 33) 3 0.000020( 50) 0 17 H 9 0.001193( 16) 2 -0.000871( 34) 3 -0.000469( 51) 0 18 B 8 0.003910( 17) 2 0.001182( 35) 3 0.000564( 52) 0 19 H 18 -0.000044( 18) 1 -0.000708( 36) 2 -0.000946( 53) 0 20 H 18 0.000034( 19) 19 -0.000108( 37) 1 -0.000643( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003909507 RMS 0.000940335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt222 Step number 1 out of a maximum of 20 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.50890 # OF POINTS ALONG THE PATH = 222 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.349318 -0.068977 -0.257195 2 6 0 -2.347749 -0.069380 1.131883 3 6 0 -1.133558 -0.068655 1.815589 4 6 0 0.065063 -0.072228 1.117492 5 6 0 0.076183 -0.082285 -0.281233 6 6 0 -1.146540 -0.072750 -0.955913 7 1 0 -1.155980 -0.072318 -2.040374 8 6 0 1.319744 -0.154510 -1.082446 9 6 0 2.521860 -0.664795 -0.633483 10 1 0 3.262136 -1.023584 -1.333498 11 1 0 2.639935 -0.992693 0.390249 12 1 0 1.170022 -0.112079 -2.153158 13 1 0 0.997775 -0.045546 1.667976 14 1 0 -1.122202 -0.058277 2.899094 15 1 0 -3.282168 -0.063802 1.679942 16 1 0 -3.286398 -0.063439 -0.801129 17 1 0 3.618969 0.858957 -0.250959 18 5 0 2.567511 1.195085 -0.769465 19 1 0 1.974754 1.838176 0.037246 20 1 0 2.788909 1.605865 -1.866585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389079 0.000000 3 C 2.403020 1.393454 0.000000 4 C 2.778310 2.412856 1.387100 0.000000 5 C 2.425656 2.805799 2.420810 1.398805 0.000000 6 C 1.391006 2.408694 2.771536 2.401456 1.396544 7 H 2.145646 3.388737 3.856031 3.385714 2.147767 8 C 3.761698 4.284974 3.797983 2.533914 1.481082 9 C 4.921886 5.213840 4.440205 3.074557 2.538648 10 H 5.792937 6.201566 5.490972 4.139288 3.484767 11 H 5.115182 5.126356 4.138200 2.829507 2.802242 12 H 3.997785 4.813318 4.589044 3.452488 2.168289 13 H 3.861329 3.388288 2.136564 1.083373 2.156408 14 H 3.386457 2.150610 1.083614 2.141005 3.398703 15 H 2.150054 1.083300 2.152892 3.394167 3.889096 16 H 1.083519 2.148868 3.388504 3.861796 3.402587 17 H 6.039996 6.194819 5.264751 3.920461 3.665813 18 B 5.102497 5.419758 4.688012 3.380671 2.841964 19 H 4.735137 4.849849 4.057107 2.909209 2.719222 20 H 5.638848 6.179200 5.634552 4.374934 3.566802 6 7 8 9 10 6 C 0.000000 7 H 1.084502 0.000000 8 C 2.470881 2.655860 0.000000 9 C 3.729830 3.982070 1.380957 0.000000 10 H 4.525823 4.574312 2.142709 1.080166 0.000000 11 H 4.122601 4.600434 2.148089 1.081428 1.832865 12 H 2.607949 2.329074 1.081962 2.107694 2.424794 13 H 3.388749 4.288501 2.771346 2.828961 3.884937 14 H 3.855112 4.939604 4.671726 5.111375 6.170014 15 H 3.392450 4.285032 5.368110 6.276931 7.268419 16 H 2.145469 2.464647 4.615623 5.841711 6.639924 17 H 4.906639 5.183572 2.646681 1.916193 2.200723 18 B 3.928911 4.133510 1.864480 1.865403 2.392306 19 H 3.792160 4.215209 2.377719 2.648408 3.424319 20 H 4.374337 4.290530 2.423270 2.597643 2.724357 11 12 13 14 15 11 H 0.000000 12 H 3.066765 0.000000 13 H 2.286124 3.825593 0.000000 14 H 4.617479 5.548193 2.451554 0.000000 15 H 6.131676 5.875115 4.279999 2.480286 0.000000 16 H 6.115907 4.657255 4.944789 4.286656 2.481075 17 H 2.190494 3.249402 3.372106 5.765662 7.225341 18 B 2.477207 2.361411 3.153467 5.351936 6.465534 19 H 2.929316 3.041210 2.676224 4.623618 5.826766 20 H 3.444995 2.377867 4.292836 6.385754 7.226591 16 17 18 19 20 16 H 0.000000 17 H 6.988390 0.000000 18 B 5.987748 1.219587 0.000000 19 H 5.656742 1.935297 1.189836 0.000000 20 H 6.389924 1.963954 1.192237 2.083600 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9438408 1.0715422 0.9333158 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.6287687334 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.30D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000091 0.000187 -0.000067 Rot= 1.000000 0.000035 -0.000010 -0.000063 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.370430677 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17998393D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.38D-02 4.47D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 3.69D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.23D-09 5.25D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.22D-12 2.14D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.70D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 345 with 63 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 -0.000204603 0.000084601 -0.000031018 2 6 -0.000000714 0.000014597 -0.000055252 3 6 -0.000000250 0.000109280 0.000065867 4 6 -0.000067101 -0.000100683 0.000131171 5 6 -0.000384943 -0.000367832 0.000108506 6 6 -0.000241880 0.000151090 -0.000053049 7 1 -0.000011280 0.000014885 -0.000003739 8 6 -0.001165071 -0.003230264 0.000102928 9 6 -0.001408397 -0.000935923 -0.000896480 10 1 0.000029999 0.000268532 -0.000087331 11 1 0.000050143 0.000071440 -0.000050874 12 1 -0.000039024 0.000181263 0.000021497 13 1 0.000005178 -0.000015994 -0.000011503 14 1 -0.000008339 0.000022552 0.000004615 15 1 0.000001621 0.000000362 -0.000001527 16 1 -0.000021288 0.000012939 0.000006592 17 1 0.000448334 0.001109073 0.000230741 18 5 0.003830787 0.002551824 0.001067127 19 1 -0.000512470 0.000076929 -0.000411858 20 1 -0.000300702 -0.000018669 -0.000136415 ------------------------------------------------------------------- Cartesian Forces: Max 0.003830787 RMS 0.000820890 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000008( 1) 3 C 2 0.000454( 2) 1 0.001450( 20) 4 C 3 0.000459( 3) 2 0.002090( 21) 1 -0.002470( 38) 0 5 C 4 0.000163( 4) 3 0.001477( 22) 2 -0.001118( 39) 0 6 C 1 -0.000295( 5) 2 0.000319( 23) 3 -0.002377( 40) 0 7 H 6 0.000004( 6) 1 -0.000023( 24) 2 0.000026( 41) 0 8 C 5 0.000837( 7) 6 -0.000309( 25) 1 0.001526( 42) 0 9 C 8 -0.001221( 8) 5 0.001559( 26) 6 0.000022( 43) 0 10 H 9 -0.000024( 9) 8 -0.000219( 27) 5 0.000463( 44) 0 11 H 9 -0.000067( 10) 8 0.000080( 28) 5 -0.000114( 45) 0 12 H 8 -0.000018( 11) 5 -0.000095( 29) 6 0.000335( 46) 0 13 H 4 -0.000002( 12) 5 -0.000025( 30) 6 -0.000028( 47) 0 14 H 3 0.000005( 13) 4 0.000017( 31) 5 0.000040( 48) 0 15 H 2 -0.000002( 14) 1 -0.000001( 32) 6 -0.000001( 49) 0 16 H 1 0.000015( 15) 2 -0.000034( 33) 3 0.000023( 50) 0 17 H 9 0.001180( 16) 2 -0.000877( 34) 3 -0.000439( 51) 0 18 B 8 0.004049( 17) 2 0.001234( 35) 3 0.000485( 52) 0 19 H 18 -0.000049( 18) 1 -0.000709( 36) 2 -0.000970( 53) 0 20 H 18 0.000037( 19) 19 -0.000090( 37) 1 -0.000610( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004049126 RMS 0.000982101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt223 Step number 1 out of a maximum of 20 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.54805 # OF POINTS ALONG THE PATH = 223 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.349474 -0.068911 -0.257216 2 6 0 -2.347752 -0.069367 1.131844 3 6 0 -1.133561 -0.068572 1.815639 4 6 0 0.065011 -0.072309 1.117589 5 6 0 0.075895 -0.082571 -0.281153 6 6 0 -1.146724 -0.072640 -0.955952 7 1 0 -1.156085 -0.072189 -2.040406 8 6 0 1.318882 -0.156899 -1.082369 9 6 0 2.520833 -0.665476 -0.634143 10 1 0 3.262406 -1.021242 -1.334285 11 1 0 2.640380 -0.992096 0.389799 12 1 0 1.169667 -0.110518 -2.152996 13 1 0 0.997819 -0.045697 1.667874 14 1 0 -1.122277 -0.058072 2.899136 15 1 0 -3.282155 -0.063796 1.679931 16 1 0 -3.286591 -0.063318 -0.801068 17 1 0 3.622876 0.868583 -0.248903 18 5 0 2.570600 1.197160 -0.768616 19 1 0 1.970266 1.838913 0.033673 20 1 0 2.786373 1.605709 -1.867805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389061 0.000000 3 C 2.403159 1.393498 0.000000 4 C 2.778459 2.412806 1.387034 0.000000 5 C 2.425525 2.805494 2.420644 1.398821 0.000000 6 C 1.390989 2.408603 2.771625 2.401640 1.396513 7 H 2.145682 3.388694 3.856113 3.385854 2.147756 8 C 3.761043 4.284227 3.797463 2.533606 1.480705 9 C 4.921163 5.213172 4.439855 3.074324 2.538130 10 H 5.793117 6.201752 5.491278 4.139504 3.484831 11 H 5.115617 5.126745 4.138665 2.829878 2.802498 12 H 3.997507 4.812910 4.588756 3.452311 2.168160 13 H 3.861461 3.388323 2.136619 1.083353 2.156388 14 H 3.386545 2.150636 1.083606 2.140974 3.398596 15 H 2.149991 1.083301 2.152881 3.394086 3.888792 16 H 1.083510 2.148861 3.388617 3.861937 3.402498 17 H 6.045488 6.199565 5.269183 3.925682 3.672440 18 B 5.106034 5.422732 4.690550 3.383385 2.845854 19 H 4.731232 4.846936 4.055570 2.908202 2.716590 20 H 5.636956 6.177621 5.633548 4.374257 3.565732 6 7 8 9 10 6 C 0.000000 7 H 1.084495 0.000000 8 C 2.470282 2.655273 0.000000 9 C 3.729074 3.981117 1.379944 0.000000 10 H 4.525861 4.574099 2.141924 1.080139 0.000000 11 H 4.122936 4.600573 2.147368 1.081401 1.833093 12 H 2.607685 2.328791 1.081970 2.107259 2.424719 13 H 3.388843 4.288514 2.771152 2.828953 3.884971 14 H 3.855193 4.939678 4.671339 5.111286 6.170495 15 H 3.392347 4.284992 5.367356 6.276274 7.268665 16 H 2.145484 2.464770 4.615004 5.840944 6.640128 17 H 4.912730 5.189702 2.656063 1.927757 2.208943 18 B 3.932682 4.137255 1.870485 1.868147 2.391628 19 H 3.788010 4.210485 2.377628 2.649730 3.423656 20 H 4.372366 4.288136 2.424299 2.598213 2.722521 11 12 13 14 15 11 H 0.000000 12 H 3.066917 0.000000 13 H 2.286296 3.825282 0.000000 14 H 4.618091 5.547955 2.451728 0.000000 15 H 6.132096 5.874711 4.280029 2.480235 0.000000 16 H 6.116353 4.657056 4.944912 4.286699 2.481003 17 H 2.198946 3.256140 3.376517 5.769343 7.229743 18 B 2.477829 2.364137 3.155126 5.354004 6.468395 19 H 2.930954 3.036900 2.677317 4.623122 5.823950 20 H 3.444804 2.374975 4.292679 6.385095 7.225006 16 17 18 19 20 16 H 0.000000 17 H 6.993859 0.000000 18 B 5.991372 1.218750 0.000000 19 H 5.652417 1.937140 1.189922 0.000000 20 H 6.387837 1.965690 1.192344 2.082314 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9410033 1.0711439 0.9331238 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.5749577346 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.31D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000090 0.000181 -0.000067 Rot= 1.000000 0.000034 -0.000010 -0.000061 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.370522569 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18350675D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.38D-02 4.46D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.55D-04 3.70D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-09 5.31D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.24D-12 2.11D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.75D-15 7.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 345 with 63 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 -0.000219589 0.000094813 -0.000028210 2 6 -0.000006674 0.000019801 -0.000050891 3 6 -0.000006336 0.000116632 0.000069726 4 6 -0.000073877 -0.000119375 0.000132656 5 6 -0.000399264 -0.000414220 0.000108228 6 6 -0.000261362 0.000146917 -0.000051279 7 1 -0.000012758 0.000014644 -0.000003594 8 6 -0.001192515 -0.003262106 0.000097679 9 6 -0.001369083 -0.000918539 -0.000894193 10 1 0.000027966 0.000266754 -0.000089912 11 1 0.000050480 0.000064048 -0.000053258 12 1 -0.000041414 0.000173685 0.000022184 13 1 0.000004946 -0.000018599 -0.000011808 14 1 -0.000008949 0.000024287 0.000004943 15 1 0.000001276 0.000000898 -0.000000895 16 1 -0.000022864 0.000014665 0.000007355 17 1 0.000438454 0.001087087 0.000236860 18 5 0.003871102 0.002648207 0.001053763 19 1 -0.000501969 0.000081326 -0.000415809 20 1 -0.000277572 -0.000020925 -0.000133545 ------------------------------------------------------------------- Cartesian Forces: Max 0.003871102 RMS 0.000829987 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000017( 1) 3 C 2 0.000484( 2) 1 0.001577( 20) 4 C 3 0.000498( 3) 2 0.002261( 21) 1 -0.002593( 38) 0 5 C 4 0.000171( 4) 3 0.001606( 22) 2 -0.001157( 39) 0 6 C 1 -0.000303( 5) 2 0.000363( 23) 3 -0.002477( 40) 0 7 H 6 0.000004( 6) 1 -0.000026( 24) 2 0.000026( 41) 0 8 C 5 0.000905( 7) 6 -0.000274( 25) 1 0.001624( 42) 0 9 C 8 -0.001191( 8) 5 0.001584( 26) 6 0.000040( 43) 0 10 H 9 -0.000023( 9) 8 -0.000225( 27) 5 0.000459( 44) 0 11 H 9 -0.000067( 10) 8 0.000085( 28) 5 -0.000101( 45) 0 12 H 8 -0.000018( 11) 5 -0.000099( 29) 6 0.000321( 46) 0 13 H 4 -0.000002( 12) 5 -0.000026( 30) 6 -0.000033( 47) 0 14 H 3 0.000005( 13) 4 0.000018( 31) 5 0.000043( 48) 0 15 H 2 -0.000002( 14) 1 -0.000000( 32) 6 -0.000002( 49) 0 16 H 1 0.000016( 15) 2 -0.000037( 33) 3 0.000026( 50) 0 17 H 9 0.001158( 16) 2 -0.000878( 34) 3 -0.000403( 51) 0 18 B 8 0.004166( 17) 2 0.001286( 35) 3 0.000399( 52) 0 19 H 18 -0.000053( 18) 1 -0.000704( 36) 2 -0.000988( 53) 0 20 H 18 0.000039( 19) 19 -0.000071( 37) 1 -0.000569( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004166178 RMS 0.001020306 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt224 Step number 1 out of a maximum of 20 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.58720 # OF POINTS ALONG THE PATH = 224 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.349641 -0.068837 -0.257236 2 6 0 -2.347759 -0.069350 1.131808 3 6 0 -1.133568 -0.068484 1.815692 4 6 0 0.064954 -0.072404 1.117686 5 6 0 0.075596 -0.082893 -0.281073 6 6 0 -1.146924 -0.072534 -0.955989 7 1 0 -1.156204 -0.072062 -2.040437 8 6 0 1.318000 -0.159308 -1.082296 9 6 0 2.519836 -0.666143 -0.634800 10 1 0 3.262659 -1.018918 -1.335093 11 1 0 2.640828 -0.991563 0.389328 12 1 0 1.169292 -0.109027 -2.152828 13 1 0 0.997861 -0.045872 1.667769 14 1 0 -1.122358 -0.057852 2.899181 15 1 0 -3.282146 -0.063785 1.679926 16 1 0 -3.286798 -0.063182 -0.801000 17 1 0 3.626691 0.878003 -0.246792 18 5 0 2.573718 1.199311 -0.767780 19 1 0 1.965877 1.839691 0.030067 20 1 0 2.784049 1.605533 -1.868997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389046 0.000000 3 C 2.403303 1.393541 0.000000 4 C 2.778613 2.412756 1.386969 0.000000 5 C 2.425395 2.805186 2.420477 1.398840 0.000000 6 C 1.390970 2.408508 2.771716 2.401828 1.396486 7 H 2.145719 3.388650 3.856197 3.385996 2.147745 8 C 3.760385 4.283473 3.796942 2.533298 1.480326 9 C 4.920480 5.212537 4.439534 3.074114 2.537639 10 H 5.793301 6.201941 5.491592 4.139726 3.484892 11 H 5.116077 5.127158 4.139161 2.830280 2.802773 12 H 3.997221 4.812490 4.588459 3.452125 2.168022 13 H 3.861598 3.388359 2.136675 1.083333 2.156370 14 H 3.386637 2.150661 1.083599 2.140945 3.398491 15 H 2.149927 1.083302 2.152868 3.394004 3.888485 16 H 1.083501 2.148856 3.388732 3.862083 3.402411 17 H 6.050881 6.204198 5.273495 3.930782 3.678964 18 B 5.109630 5.425760 4.693144 3.386169 2.849833 19 H 4.727443 4.844144 4.054152 2.907324 2.714093 20 H 5.635252 6.176206 5.632672 4.373697 3.564828 6 7 8 9 10 6 C 0.000000 7 H 1.084488 0.000000 8 C 2.469683 2.654681 0.000000 9 C 3.728359 3.980203 1.378964 0.000000 10 H 4.525901 4.573882 2.141152 1.080114 0.000000 11 H 4.123294 4.600727 2.146671 1.081377 1.833317 12 H 2.607415 2.328504 1.081980 2.106835 2.424619 13 H 3.388941 4.288528 2.770959 2.828951 3.885011 14 H 3.855276 4.939754 4.670952 5.111224 6.170988 15 H 3.392240 4.284950 5.366594 6.275649 7.268912 16 H 2.145500 2.464896 4.614383 5.840220 6.640336 17 H 4.918728 5.195755 2.665358 1.939089 2.217031 18 B 3.936520 4.141058 1.876591 1.870964 2.391030 19 H 3.783972 4.205850 2.377623 2.651061 3.423003 20 H 4.370589 4.285943 2.425461 2.598762 2.720636 11 12 13 14 15 11 H 0.000000 12 H 3.067058 0.000000 13 H 2.286500 3.824963 0.000000 14 H 4.618739 5.547709 2.451907 0.000000 15 H 6.132538 5.874295 4.280061 2.480181 0.000000 16 H 6.116822 4.656853 4.945040 4.286743 2.480931 17 H 2.207228 3.262822 3.380804 5.772906 7.234033 18 B 2.478575 2.366964 3.156851 5.356122 6.471307 19 H 2.932683 3.032669 2.678521 4.622735 5.821254 20 H 3.444627 2.372281 4.292589 6.384543 7.223586 16 17 18 19 20 16 H 0.000000 17 H 6.999236 0.000000 18 B 5.995051 1.217957 0.000000 19 H 5.648202 1.939020 1.190007 0.000000 20 H 6.385954 1.967459 1.192449 2.081029 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9380929 1.0707282 0.9329211 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.5192700959 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.31D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000088 0.000176 -0.000066 Rot= 1.000000 0.000034 -0.000010 -0.000059 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.370614271 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18685236D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.17D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.39D-02 4.45D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.55D-04 3.71D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-09 5.36D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.26D-12 2.09D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.80D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 345 with 63 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 -0.000234267 0.000105223 -0.000024559 2 6 -0.000013469 0.000025821 -0.000045483 3 6 -0.000013044 0.000123489 0.000073289 4 6 -0.000080905 -0.000139505 0.000132980 5 6 -0.000411546 -0.000460911 0.000106982 6 6 -0.000280303 0.000140504 -0.000048841 7 1 -0.000014301 0.000014245 -0.000003399 8 6 -0.001211016 -0.003272466 0.000091878 9 6 -0.001321087 -0.000894573 -0.000886616 10 1 0.000025883 0.000263409 -0.000091883 11 1 0.000050728 0.000056471 -0.000055290 12 1 -0.000043468 0.000164802 0.000022675 13 1 0.000004621 -0.000021332 -0.000012057 14 1 -0.000009520 0.000025981 0.000005250 15 1 0.000000863 0.000001602 -0.000000172 16 1 -0.000024392 0.000016484 0.000008138 17 1 0.000425690 0.001057875 0.000242147 18 5 0.003888301 0.002729790 0.001032137 19 1 -0.000487682 0.000085953 -0.000417268 20 1 -0.000251085 -0.000022860 -0.000129908 ------------------------------------------------------------------- Cartesian Forces: Max 0.003888301 RMS 0.000834245 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000026( 1) 3 C 2 0.000512( 2) 1 0.001701( 20) 4 C 3 0.000537( 3) 2 0.002430( 21) 1 -0.002698( 38) 0 5 C 4 0.000179( 4) 3 0.001734( 22) 2 -0.001185( 39) 0 6 C 1 -0.000309( 5) 2 0.000408( 23) 3 -0.002563( 40) 0 7 H 6 0.000004( 6) 1 -0.000029( 24) 2 0.000025( 41) 0 8 C 5 0.000972( 7) 6 -0.000232( 25) 1 0.001719( 42) 0 9 C 8 -0.001153( 8) 5 0.001598( 26) 6 0.000055( 43) 0 10 H 9 -0.000022( 9) 8 -0.000229( 27) 5 0.000452( 44) 0 11 H 9 -0.000066( 10) 8 0.000090( 28) 5 -0.000088( 45) 0 12 H 8 -0.000019( 11) 5 -0.000103( 29) 6 0.000304( 46) 0 13 H 4 -0.000003( 12) 5 -0.000026( 30) 6 -0.000038( 47) 0 14 H 3 0.000005( 13) 4 0.000019( 31) 5 0.000046( 48) 0 15 H 2 -0.000001( 14) 1 0.000001( 32) 6 -0.000003( 49) 0 16 H 1 0.000017( 15) 2 -0.000040( 33) 3 0.000029( 50) 0 17 H 9 0.001128( 16) 2 -0.000874( 34) 3 -0.000362( 51) 0 18 B 8 0.004261( 17) 2 0.001336( 35) 3 0.000307( 52) 0 19 H 18 -0.000058( 18) 1 -0.000695( 36) 2 -0.001002( 53) 0 20 H 18 0.000042( 19) 19 -0.000050( 37) 1 -0.000522( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004260959 RMS 0.001054968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt225 Step number 1 out of a maximum of 20 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.62634 # OF POINTS ALONG THE PATH = 225 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.349820 -0.068755 -0.257252 2 6 0 -2.347772 -0.069328 1.131777 3 6 0 -1.133580 -0.068390 1.815748 4 6 0 0.064891 -0.072515 1.117785 5 6 0 0.075287 -0.083251 -0.280995 6 6 0 -1.147139 -0.072433 -0.956024 7 1 0 -1.156337 -0.071938 -2.040466 8 6 0 1.317101 -0.161735 -1.082226 9 6 0 2.518869 -0.666795 -0.635454 10 1 0 3.262894 -1.016611 -1.335922 11 1 0 2.641280 -0.991094 0.388837 12 1 0 1.168898 -0.107607 -2.152654 13 1 0 0.997900 -0.046072 1.667662 14 1 0 -1.122445 -0.057615 2.899228 15 1 0 -3.282140 -0.063767 1.679928 16 1 0 -3.287019 -0.063028 -0.800925 17 1 0 3.630410 0.887209 -0.244623 18 5 0 2.576866 1.201540 -0.766958 19 1 0 1.961595 1.840517 0.026430 20 1 0 2.781954 1.605340 -1.870162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389031 0.000000 3 C 2.403449 1.393584 0.000000 4 C 2.778772 2.412706 1.386904 0.000000 5 C 2.425266 2.804876 2.420311 1.398859 0.000000 6 C 1.390948 2.408411 2.771807 2.402020 1.396462 7 H 2.145754 3.388606 3.856282 3.386141 2.147735 8 C 3.759726 4.282715 3.796420 2.532990 1.479945 9 C 4.919840 5.211935 4.439242 3.073927 2.537176 10 H 5.793489 6.202133 5.491915 4.139954 3.484950 11 H 5.116563 5.127597 4.139689 2.830712 2.803066 12 H 3.996928 4.812059 4.588153 3.451931 2.167876 13 H 3.861740 3.388397 2.136735 1.083314 2.156353 14 H 3.386731 2.150685 1.083592 2.140918 3.398387 15 H 2.149864 1.083303 2.152853 3.393921 3.888176 16 H 1.083492 2.148851 3.388850 3.862233 3.402328 17 H 6.056169 6.208711 5.277679 3.935753 3.685379 18 B 5.113285 5.428845 4.695796 3.389025 2.853900 19 H 4.723780 4.841481 4.052862 2.906584 2.711743 20 H 5.633753 6.174968 5.631936 4.373266 3.564104 6 7 8 9 10 6 C 0.000000 7 H 1.084482 0.000000 8 C 2.469085 2.654089 0.000000 9 C 3.727686 3.979329 1.378019 0.000000 10 H 4.525946 4.573664 2.140394 1.080092 0.000000 11 H 4.123676 4.600898 2.145999 1.081354 1.833534 12 H 2.607141 2.328213 1.081993 2.106421 2.424492 13 H 3.389043 4.288545 2.770767 2.828955 3.885056 14 H 3.855360 4.939832 4.670568 5.111189 6.171496 15 H 3.392130 4.284908 5.365829 6.275058 7.269163 16 H 2.145515 2.465025 4.613762 5.839543 6.640551 17 H 4.924629 5.201727 2.674558 1.950179 2.224979 18 B 3.940427 4.144922 1.882795 1.873854 2.390512 19 H 3.780055 4.201315 2.377710 2.652406 3.422362 20 H 4.369020 4.283970 2.426765 2.599291 2.718702 11 12 13 14 15 11 H 0.000000 12 H 3.067187 0.000000 13 H 2.286735 3.824636 0.000000 14 H 4.619423 5.547456 2.452091 0.000000 15 H 6.133006 5.873870 4.280094 2.480124 0.000000 16 H 6.117318 4.656647 4.945174 4.286787 2.480858 17 H 2.215326 3.269447 3.384960 5.776341 7.238204 18 B 2.479446 2.369893 3.158646 5.358292 6.474272 19 H 2.934507 3.028524 2.679845 4.622464 5.818686 20 H 3.444464 2.369797 4.292576 6.384108 7.222347 16 17 18 19 20 16 H 0.000000 17 H 7.004517 0.000000 18 B 5.998786 1.217207 0.000000 19 H 5.644108 1.940930 1.190090 0.000000 20 H 6.384290 1.969256 1.192550 2.079750 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9351106 1.0702943 0.9327071 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.4616457936 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.32D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000086 0.000170 -0.000066 Rot= 1.000000 0.000033 -0.000010 -0.000057 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.370705280 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19000811D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.39D-02 4.45D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.56D-04 3.73D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-09 5.41D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.28D-12 2.06D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.84D-15 7.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 345 with 63 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 -0.000248523 0.000115729 -0.000020069 2 6 -0.000021068 0.000032710 -0.000039079 3 6 -0.000020307 0.000129741 0.000076523 4 6 -0.000088155 -0.000161000 0.000132158 5 6 -0.000421752 -0.000507351 0.000104798 6 6 -0.000298527 0.000131867 -0.000045769 7 1 -0.000015899 0.000013689 -0.000003155 8 6 -0.001220677 -0.003262539 0.000085680 9 6 -0.001265995 -0.000864897 -0.000874325 10 1 0.000023817 0.000258708 -0.000093243 11 1 0.000050904 0.000048912 -0.000056950 12 1 -0.000045155 0.000154907 0.000022967 13 1 0.000004204 -0.000024176 -0.000012251 14 1 -0.000010041 0.000027614 0.000005534 15 1 0.000000386 0.000002497 0.000000636 16 1 -0.000025860 0.000018382 0.000008935 17 1 0.000410482 0.001022549 0.000246680 18 5 0.003884193 0.002796308 0.001003085 19 1 -0.000470186 0.000090803 -0.000416490 20 1 -0.000221841 -0.000024455 -0.000125664 ------------------------------------------------------------------- Cartesian Forces: Max 0.003884193 RMS 0.000834011 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000036( 1) 3 C 2 0.000538( 2) 1 0.001821( 20) 4 C 3 0.000576( 3) 2 0.002595( 21) 1 -0.002783( 38) 0 5 C 4 0.000186( 4) 3 0.001862( 22) 2 -0.001202( 39) 0 6 C 1 -0.000313( 5) 2 0.000453( 23) 3 -0.002637( 40) 0 7 H 6 0.000003( 6) 1 -0.000033( 24) 2 0.000024( 41) 0 8 C 5 0.001037( 7) 6 -0.000184( 25) 1 0.001813( 42) 0 9 C 8 -0.001109( 8) 5 0.001603( 26) 6 0.000066( 43) 0 10 H 9 -0.000020( 9) 8 -0.000231( 27) 5 0.000443( 44) 0 11 H 9 -0.000065( 10) 8 0.000095( 28) 5 -0.000075( 45) 0 12 H 8 -0.000018( 11) 5 -0.000106( 29) 6 0.000286( 46) 0 13 H 4 -0.000003( 12) 5 -0.000026( 30) 6 -0.000043( 47) 0 14 H 3 0.000006( 13) 4 0.000021( 31) 5 0.000049( 48) 0 15 H 2 0.000000( 14) 1 0.000002( 32) 6 -0.000004( 49) 0 16 H 1 0.000018( 15) 2 -0.000043( 33) 3 0.000032( 50) 0 17 H 9 0.001093( 16) 2 -0.000866( 34) 3 -0.000318( 51) 0 18 B 8 0.004334( 17) 2 0.001387( 35) 3 0.000210( 52) 0 19 H 18 -0.000062( 18) 1 -0.000682( 36) 2 -0.001011( 53) 0 20 H 18 0.000046( 19) 19 -0.000029( 37) 1 -0.000470( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004333844 RMS 0.001086083 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= -0.0000482612 Current lowest Hessian eigenvalue = 0.0000325501 Pt226 Step number 1 out of a maximum of 20 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.66549 # OF POINTS ALONG THE PATH = 226 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350012 -0.068665 -0.257266 2 6 0 -2.347791 -0.069301 1.131750 3 6 0 -1.133598 -0.068290 1.815806 4 6 0 0.064822 -0.072645 1.117884 5 6 0 0.074966 -0.083649 -0.280917 6 6 0 -1.147369 -0.072338 -0.956057 7 1 0 -1.156487 -0.071818 -2.040493 8 6 0 1.316187 -0.164179 -1.082161 9 6 0 2.517935 -0.667431 -0.636106 10 1 0 3.263114 -1.014323 -1.336770 11 1 0 2.641740 -0.990686 0.388326 12 1 0 1.168485 -0.106261 -2.152475 13 1 0 0.997935 -0.046302 1.667551 14 1 0 -1.122537 -0.057361 2.899279 15 1 0 -3.282139 -0.063740 1.679938 16 1 0 -3.287257 -0.062855 -0.800841 17 1 0 3.634029 0.896191 -0.242389 18 5 0 2.580042 1.203844 -0.766152 19 1 0 1.957427 1.841396 0.022762 20 1 0 2.780103 1.605130 -1.871300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389018 0.000000 3 C 2.403599 1.393627 0.000000 4 C 2.778934 2.412655 1.386841 0.000000 5 C 2.425140 2.804565 2.420147 1.398880 0.000000 6 C 1.390925 2.408310 2.771900 2.402215 1.396441 7 H 2.145789 3.388560 3.856369 3.386287 2.147726 8 C 3.759068 4.281955 3.795900 2.532684 1.479563 9 C 4.919243 5.211369 4.438980 3.073762 2.536741 10 H 5.793685 6.202331 5.492249 4.140188 3.485006 11 H 5.117079 5.128064 4.140252 2.831176 2.803378 12 H 3.996630 4.811621 4.587841 3.451731 2.167724 13 H 3.861887 3.388435 2.136796 1.083295 2.156338 14 H 3.386827 2.150709 1.083584 2.140893 3.398286 15 H 2.149800 1.083304 2.152837 3.393838 3.887866 16 H 1.083484 2.148848 3.388970 3.862387 3.402249 17 H 6.061346 6.213099 5.281729 3.940586 3.691680 18 B 5.116999 5.431986 4.698506 3.391953 2.858058 19 H 4.720252 4.838959 4.051709 2.905993 2.709553 20 H 5.632475 6.173923 5.631354 4.372974 3.563574 6 7 8 9 10 6 C 0.000000 7 H 1.084475 0.000000 8 C 2.468491 2.653497 0.000000 9 C 3.727058 3.978497 1.377108 0.000000 10 H 4.525996 4.573447 2.139649 1.080072 0.000000 11 H 4.124085 4.601088 2.145352 1.081334 1.833746 12 H 2.606866 2.327923 1.082008 2.106015 2.424339 13 H 3.389149 4.288564 2.770577 2.828965 3.885106 14 H 3.855445 4.939910 4.670187 5.111181 6.172019 15 H 3.392017 4.284865 5.365061 6.274501 7.269420 16 H 2.145530 2.465157 4.613145 5.838913 6.640774 17 H 4.930430 5.207616 2.683653 1.961019 2.232782 18 B 3.944401 4.148845 1.889095 1.876816 2.390075 19 H 3.776272 4.196889 2.377893 2.653769 3.421736 20 H 4.367678 4.282233 2.428218 2.599802 2.716718 11 12 13 14 15 11 H 0.000000 12 H 3.067304 0.000000 13 H 2.287001 3.824302 0.000000 14 H 4.620147 5.547197 2.452280 0.000000 15 H 6.133500 5.873436 4.280127 2.480063 0.000000 16 H 6.117842 4.656440 4.945312 4.286833 2.480784 17 H 2.223229 3.276011 3.388976 5.779641 7.242250 18 B 2.480441 2.372922 3.160513 5.360514 6.477290 19 H 2.936428 3.024476 2.681298 4.622316 5.816255 20 H 3.444317 2.367537 4.292647 6.383800 7.221301 16 17 18 19 20 16 H 0.000000 17 H 7.009696 0.000000 18 B 6.002577 1.216498 0.000000 19 H 5.640143 1.942861 1.190171 0.000000 20 H 6.382861 1.971075 1.192647 2.078482 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9320580 1.0698413 0.9324811 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.4020319939 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.32D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000084 0.000164 -0.000065 Rot= 1.000000 0.000032 -0.000009 -0.000055 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.370795154 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19296546D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.40D-02 4.44D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.57D-04 3.74D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.04D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-09 5.44D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.29D-12 2.04D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.88D-15 7.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 345 with 63 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 -0.000262235 0.000126224 -0.000014759 2 6 -0.000029419 0.000040516 -0.000031741 3 6 -0.000028044 0.000135281 0.000079396 4 6 -0.000095586 -0.000183768 0.000130215 5 6 -0.000429859 -0.000552970 0.000101717 6 6 -0.000315855 0.000121047 -0.000042103 7 1 -0.000017538 0.000012978 -0.000002866 8 6 -0.001221713 -0.003233591 0.000079221 9 6 -0.001205302 -0.000830360 -0.000857869 10 1 0.000021827 0.000252857 -0.000093996 11 1 0.000051013 0.000041551 -0.000058225 12 1 -0.000046449 0.000144289 0.000023059 13 1 0.000003697 -0.000027116 -0.000012392 14 1 -0.000010506 0.000029166 0.000005790 15 1 -0.000000154 0.000003600 0.000001522 16 1 -0.000027251 0.000020348 0.000009740 17 1 0.000393253 0.000982193 0.000250534 18 5 0.003860629 0.002847619 0.000967468 19 1 -0.000450060 0.000095848 -0.000413745 20 1 -0.000190446 -0.000025714 -0.000120963 ------------------------------------------------------------------- Cartesian Forces: Max 0.003860629 RMS 0.000829639 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000046( 1) 3 C 2 0.000563( 2) 1 0.001936( 20) 4 C 3 0.000614( 3) 2 0.002754( 21) 1 -0.002848( 38) 0 5 C 4 0.000192( 4) 3 0.001987( 22) 2 -0.001207( 39) 0 6 C 1 -0.000315( 5) 2 0.000499( 23) 3 -0.002696( 40) 0 7 H 6 0.000003( 6) 1 -0.000036( 24) 2 0.000023( 41) 0 8 C 5 0.001101( 7) 6 -0.000131( 25) 1 0.001904( 42) 0 9 C 8 -0.001059( 8) 5 0.001599( 26) 6 0.000073( 43) 0 10 H 9 -0.000019( 9) 8 -0.000232( 27) 5 0.000432( 44) 0 11 H 9 -0.000064( 10) 8 0.000099( 28) 5 -0.000063( 45) 0 12 H 8 -0.000018( 11) 5 -0.000108( 29) 6 0.000266( 46) 0 13 H 4 -0.000004( 12) 5 -0.000025( 30) 6 -0.000048( 47) 0 14 H 3 0.000006( 13) 4 0.000021( 31) 5 0.000052( 48) 0 15 H 2 0.000001( 14) 1 0.000003( 32) 6 -0.000006( 49) 0 16 H 1 0.000019( 15) 2 -0.000045( 33) 3 0.000036( 50) 0 17 H 9 0.001052( 16) 2 -0.000855( 34) 3 -0.000270( 51) 0 18 B 8 0.004385( 17) 2 0.001438( 35) 3 0.000112( 52) 0 19 H 18 -0.000065( 18) 1 -0.000665( 36) 2 -0.001016( 53) 0 20 H 18 0.000049( 19) 19 -0.000007( 37) 1 -0.000414( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004385290 RMS 0.001113623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt227 Step number 1 out of a maximum of 20 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.70464 # OF POINTS ALONG THE PATH = 227 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350217 -0.068564 -0.257275 2 6 0 -2.347817 -0.069267 1.131729 3 6 0 -1.133623 -0.068185 1.815868 4 6 0 0.064746 -0.072794 1.117982 5 6 0 0.074635 -0.084088 -0.280840 6 6 0 -1.147617 -0.072250 -0.956088 7 1 0 -1.156655 -0.071703 -2.040518 8 6 0 1.315259 -0.166636 -1.082100 9 6 0 2.517033 -0.668050 -0.636756 10 1 0 3.263320 -1.012053 -1.337637 11 1 0 2.642207 -0.990337 0.387796 12 1 0 1.168056 -0.104991 -2.152293 13 1 0 0.997966 -0.046562 1.667438 14 1 0 -1.122634 -0.057089 2.899333 15 1 0 -3.282143 -0.063701 1.679956 16 1 0 -3.287511 -0.062661 -0.800749 17 1 0 3.637545 0.904942 -0.240084 18 5 0 2.583246 1.206225 -0.765365 19 1 0 1.953381 1.842337 0.019063 20 1 0 2.778513 1.604906 -1.872412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389006 0.000000 3 C 2.403751 1.393669 0.000000 4 C 2.779100 2.412605 1.386779 0.000000 5 C 2.425017 2.804255 2.419985 1.398903 0.000000 6 C 1.390899 2.408208 2.771994 2.402413 1.396424 7 H 2.145823 3.388513 3.856456 3.386435 2.147718 8 C 3.758413 4.281196 3.795383 2.532380 1.479181 9 C 4.918690 5.210839 4.438748 3.073620 2.536334 10 H 5.793889 6.202537 5.492594 4.140428 3.485061 11 H 5.117625 5.128562 4.140851 2.831671 2.803709 12 H 3.996332 4.811178 4.587524 3.451525 2.167565 13 H 3.862038 3.388475 2.136860 1.083277 2.156325 14 H 3.386925 2.150731 1.083577 2.140871 3.398188 15 H 2.149737 1.083305 2.152819 3.393754 3.887557 16 H 1.083475 2.148846 3.389092 3.862546 3.402175 17 H 6.066408 6.217355 5.285637 3.945276 3.697859 18 B 5.120772 5.435184 4.701276 3.394956 2.862307 19 H 4.716870 4.836585 4.050703 2.905562 2.707533 20 H 5.631434 6.173085 5.630937 4.372833 3.563251 6 7 8 9 10 6 C 0.000000 7 H 1.084468 0.000000 8 C 2.467903 2.652910 0.000000 9 C 3.726474 3.977707 1.376230 0.000000 10 H 4.526055 4.573234 2.138918 1.080054 0.000000 11 H 4.124521 4.601298 2.144731 1.081316 1.833950 12 H 2.606592 2.327634 1.082026 2.105618 2.424161 13 H 3.389259 4.288585 2.770388 2.828979 3.885161 14 H 3.855531 4.939989 4.669810 5.111200 6.172557 15 H 3.391902 4.284821 5.364294 6.273980 7.269685 16 H 2.145546 2.465291 4.612533 5.838332 6.641007 17 H 4.936126 5.213420 2.692634 1.971598 2.240432 18 B 3.948445 4.152828 1.895484 1.879849 2.389718 19 H 3.772632 4.192582 2.378177 2.655154 3.421128 20 H 4.366578 4.280750 2.429829 2.600298 2.714682 11 12 13 14 15 11 H 0.000000 12 H 3.067411 0.000000 13 H 2.287296 3.823962 0.000000 14 H 4.620909 5.546934 2.452472 0.000000 15 H 6.134024 5.872998 4.280161 2.480000 0.000000 16 H 6.118397 4.656236 4.945454 4.286878 2.480711 17 H 2.230922 3.282511 3.392842 5.782797 7.246164 18 B 2.481560 2.376051 3.162455 5.362790 6.480362 19 H 2.938450 3.020530 2.682890 4.622298 5.813970 20 H 3.444185 2.365513 4.292812 6.383630 7.220465 16 17 18 19 20 16 H 0.000000 17 H 7.014770 0.000000 18 B 6.006423 1.215828 0.000000 19 H 5.636315 1.944807 1.190250 0.000000 20 H 6.381684 1.972912 1.192741 2.077232 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9289373 1.0693686 0.9322427 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.3403852107 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.32D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000081 0.000159 -0.000064 Rot= 1.000000 0.000032 -0.000009 -0.000053 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.370883508 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19571855D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.40D-02 4.44D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.57D-04 3.75D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.04D-06 1.33D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-09 5.46D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.31D-12 2.01D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.92D-15 7.86D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 345 with 63 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 -0.000275274 0.000136594 -0.000008664 2 6 -0.000038456 0.000049284 -0.000023546 3 6 -0.000036165 0.000139994 0.000081880 4 6 -0.000103149 -0.000207692 0.000127191 5 6 -0.000435856 -0.000597198 0.000097790 6 6 -0.000332113 0.000108113 -0.000037892 7 1 -0.000019204 0.000012113 -0.000002535 8 6 -0.001214454 -0.003186970 0.000072621 9 6 -0.001140406 -0.000791786 -0.000837776 10 1 0.000019962 0.000246053 -0.000094152 11 1 0.000051054 0.000034538 -0.000059109 12 1 -0.000047332 0.000133227 0.000022959 13 1 0.000003105 -0.000030136 -0.000012481 14 1 -0.000010905 0.000030617 0.000006016 15 1 -0.000000753 0.000004930 0.000002475 16 1 -0.000028553 0.000022363 0.000010545 17 1 0.000374398 0.000937855 0.000253774 18 5 0.003819486 0.002883717 0.000926163 19 1 -0.000427881 0.000101040 -0.000409316 20 1 -0.000157505 -0.000026657 -0.000115943 ------------------------------------------------------------------- Cartesian Forces: Max 0.003819486 RMS 0.000821484 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000055( 1) 3 C 2 0.000586( 2) 1 0.002045( 20) 4 C 3 0.000652( 3) 2 0.002907( 21) 1 -0.002892( 38) 0 5 C 4 0.000198( 4) 3 0.002109( 22) 2 -0.001200( 39) 0 6 C 1 -0.000315( 5) 2 0.000544( 23) 3 -0.002741( 40) 0 7 H 6 0.000003( 6) 1 -0.000039( 24) 2 0.000021( 41) 0 8 C 5 0.001163( 7) 6 -0.000074( 25) 1 0.001992( 42) 0 9 C 8 -0.001006( 8) 5 0.001585( 26) 6 0.000075( 43) 0 10 H 9 -0.000018( 9) 8 -0.000232( 27) 5 0.000420( 44) 0 11 H 9 -0.000062( 10) 8 0.000103( 28) 5 -0.000051( 45) 0 12 H 8 -0.000018( 11) 5 -0.000109( 29) 6 0.000245( 46) 0 13 H 4 -0.000004( 12) 5 -0.000025( 30) 6 -0.000053( 47) 0 14 H 3 0.000006( 13) 4 0.000022( 31) 5 0.000054( 48) 0 15 H 2 0.000002( 14) 1 0.000004( 32) 6 -0.000009( 49) 0 16 H 1 0.000019( 15) 2 -0.000048( 33) 3 0.000039( 50) 0 17 H 9 0.001006( 16) 2 -0.000840( 34) 3 -0.000221( 51) 0 18 B 8 0.004416( 17) 2 0.001490( 35) 3 0.000014( 52) 0 19 H 18 -0.000068( 18) 1 -0.000645( 36) 2 -0.001017( 53) 0 20 H 18 0.000053( 19) 19 0.000015( 37) 1 -0.000355( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004415849 RMS 0.001137539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt228 Step number 1 out of a maximum of 20 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.74378 # OF POINTS ALONG THE PATH = 228 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350437 -0.068454 -0.257279 2 6 0 -2.347850 -0.069224 1.131714 3 6 0 -1.133654 -0.068074 1.815932 4 6 0 0.064663 -0.072966 1.118080 5 6 0 0.074293 -0.084570 -0.280766 6 6 0 -1.147882 -0.072172 -0.956115 7 1 0 -1.156841 -0.071595 -2.040540 8 6 0 1.314320 -0.169102 -1.082043 9 6 0 2.516164 -0.668650 -0.637402 10 1 0 3.263513 -1.009801 -1.338522 11 1 0 2.642685 -0.990043 0.387248 12 1 0 1.167611 -0.103797 -2.152107 13 1 0 0.997992 -0.046856 1.667322 14 1 0 -1.122737 -0.056798 2.899389 15 1 0 -3.282153 -0.063648 1.679983 16 1 0 -3.287782 -0.062443 -0.800647 17 1 0 3.640953 0.913452 -0.237703 18 5 0 2.586477 1.208682 -0.764598 19 1 0 1.949461 1.843346 0.015331 20 1 0 2.777200 1.604669 -1.873499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388995 0.000000 3 C 2.403906 1.393710 0.000000 4 C 2.779270 2.412555 1.386718 0.000000 5 C 2.424898 2.803946 2.419825 1.398927 0.000000 6 C 1.390872 2.408104 2.772087 2.402614 1.396411 7 H 2.145857 3.388466 3.856544 3.386584 2.147712 8 C 3.757766 4.280442 3.794871 2.532079 1.478802 9 C 4.918184 5.210347 4.438548 3.073501 2.535955 10 H 5.794105 6.202753 5.492951 4.140675 3.485114 11 H 5.118203 5.129091 4.141486 2.832197 2.804061 12 H 3.996034 4.810732 4.587204 3.451314 2.167402 13 H 3.862192 3.388515 2.136925 1.083259 2.156313 14 H 3.387025 2.150752 1.083571 2.140851 3.398093 15 H 2.149675 1.083306 2.152800 3.393670 3.887249 16 H 1.083467 2.148846 3.389216 3.862708 3.402105 17 H 6.071349 6.221473 5.289394 3.949812 3.703912 18 B 5.124605 5.438440 4.704107 3.398035 2.866647 19 H 4.713641 4.834369 4.049851 2.905300 2.705695 20 H 5.630646 6.172469 5.630698 4.372855 3.563149 6 7 8 9 10 6 C 0.000000 7 H 1.084462 0.000000 8 C 2.467325 2.652331 0.000000 9 C 3.725936 3.976963 1.375385 0.000000 10 H 4.526123 4.573028 2.138202 1.080039 0.000000 11 H 4.124986 4.601532 2.144135 1.081299 1.834148 12 H 2.606321 2.327351 1.082047 2.105228 2.423957 13 H 3.389371 4.288607 2.770201 2.828997 3.885221 14 H 3.855617 4.940069 4.669439 5.111248 6.173111 15 H 3.391784 4.284776 5.363531 6.273498 7.269960 16 H 2.145562 2.465426 4.611930 5.837801 6.641254 17 H 4.941712 5.219134 2.701491 1.981908 2.247925 18 B 3.952557 4.156870 1.901958 1.882950 2.389442 19 H 3.769144 4.188402 2.378566 2.656565 3.420540 20 H 4.365737 4.279538 2.431602 2.600781 2.712592 11 12 13 14 15 11 H 0.000000 12 H 3.067507 0.000000 13 H 2.287620 3.823617 0.000000 14 H 4.621710 5.546667 2.452668 0.000000 15 H 6.134580 5.872557 4.280196 2.479934 0.000000 16 H 6.118984 4.656037 4.945601 4.286924 2.480637 17 H 2.238392 3.288945 3.396551 5.785800 7.249941 18 B 2.482801 2.379278 3.164474 5.365120 6.483488 19 H 2.940574 3.016694 2.684628 4.622417 5.811839 20 H 3.444068 2.363738 4.293079 6.383607 7.219853 16 17 18 19 20 16 H 0.000000 17 H 7.019732 0.000000 18 B 6.010323 1.215194 0.000000 19 H 5.632634 1.946760 1.190326 0.000000 20 H 6.380774 1.974760 1.192830 2.076005 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9257516 1.0688754 0.9319913 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.2766736679 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.33D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000078 0.000153 -0.000063 Rot= 1.000000 0.000031 -0.000009 -0.000051 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.370970015 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19826540D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.41D-02 4.43D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.58D-04 3.76D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.04D-06 1.32D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-09 5.47D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.32D-12 1.98D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.95D-15 7.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 345 with 63 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 -0.000287506 0.000146721 -0.000001834 2 6 -0.000048090 0.000059048 -0.000014585 3 6 -0.000044568 0.000143769 0.000083951 4 6 -0.000110783 -0.000232631 0.000123144 5 6 -0.000439750 -0.000639471 0.000093079 6 6 -0.000347131 0.000093162 -0.000033192 7 1 -0.000020880 0.000011096 -0.000002167 8 6 -0.001199335 -0.003124099 0.000065984 9 6 -0.001072603 -0.000749963 -0.000814546 10 1 0.000018262 0.000238483 -0.000093726 11 1 0.000051016 0.000027995 -0.000059602 12 1 -0.000047797 0.000121987 0.000022677 13 1 0.000002434 -0.000033219 -0.000012520 14 1 -0.000011232 0.000031943 0.000006209 15 1 -0.000001404 0.000006501 0.000003487 16 1 -0.000029750 0.000024410 0.000011342 17 1 0.000354289 0.000890541 0.000256462 18 5 0.003762648 0.002904741 0.000880055 19 1 -0.000404214 0.000106311 -0.000403491 20 1 -0.000123606 -0.000027323 -0.000110729 ------------------------------------------------------------------- Cartesian Forces: Max 0.003762648 RMS 0.000809906 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000065( 1) 3 C 2 0.000606( 2) 1 0.002146( 20) 4 C 3 0.000688( 3) 2 0.003052( 21) 1 -0.002915( 38) 0 5 C 4 0.000204( 4) 3 0.002227( 22) 2 -0.001181( 39) 0 6 C 1 -0.000312( 5) 2 0.000588( 23) 3 -0.002772( 40) 0 7 H 6 0.000002( 6) 1 -0.000043( 24) 2 0.000020( 41) 0 8 C 5 0.001223( 7) 6 -0.000013( 25) 1 0.002078( 42) 0 9 C 8 -0.000951( 8) 5 0.001564( 26) 6 0.000071( 43) 0 10 H 9 -0.000016( 9) 8 -0.000230( 27) 5 0.000407( 44) 0 11 H 9 -0.000061( 10) 8 0.000106( 28) 5 -0.000041( 45) 0 12 H 8 -0.000017( 11) 5 -0.000110( 29) 6 0.000224( 46) 0 13 H 4 -0.000005( 12) 5 -0.000024( 30) 6 -0.000059( 47) 0 14 H 3 0.000006( 13) 4 0.000023( 31) 5 0.000057( 48) 0 15 H 2 0.000003( 14) 1 0.000005( 32) 6 -0.000011( 49) 0 16 H 1 0.000020( 15) 2 -0.000051( 33) 3 0.000043( 50) 0 17 H 9 0.000958( 16) 2 -0.000824( 34) 3 -0.000170( 51) 0 18 B 8 0.004426( 17) 2 0.001543( 35) 3 -0.000084( 52) 0 19 H 18 -0.000070( 18) 1 -0.000623( 36) 2 -0.001016( 53) 0 20 H 18 0.000057( 19) 19 0.000037( 37) 1 -0.000294( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004426178 RMS 0.001157776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt229 Step number 1 out of a maximum of 20 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.78293 # OF POINTS ALONG THE PATH = 229 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350672 -0.068333 -0.257277 2 6 0 -2.347893 -0.069173 1.131706 3 6 0 -1.133693 -0.067958 1.816000 4 6 0 0.064571 -0.073162 1.118176 5 6 0 0.073941 -0.085097 -0.280693 6 6 0 -1.148166 -0.072104 -0.956140 7 1 0 -1.157048 -0.071495 -2.040559 8 6 0 1.313372 -0.171574 -1.081989 9 6 0 2.515328 -0.669232 -0.638044 10 1 0 3.263695 -1.007568 -1.339421 11 1 0 2.643173 -0.989803 0.386683 12 1 0 1.167153 -0.102681 -2.151919 13 1 0 0.998011 -0.047187 1.667202 14 1 0 -1.122845 -0.056487 2.899449 15 1 0 -3.282169 -0.063577 1.680022 16 1 0 -3.288070 -0.062201 -0.800535 17 1 0 3.644249 0.921715 -0.235240 18 5 0 2.589734 1.211213 -0.763853 19 1 0 1.945673 1.844429 0.011566 20 1 0 2.776179 1.604420 -1.874561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388986 0.000000 3 C 2.404062 1.393750 0.000000 4 C 2.779441 2.412505 1.386659 0.000000 5 C 2.424783 2.803641 2.419669 1.398952 0.000000 6 C 1.390843 2.407998 2.772181 2.402815 1.396403 7 H 2.145889 3.388419 3.856631 3.386733 2.147707 8 C 3.757130 4.279696 3.794365 2.531781 1.478426 9 C 4.917725 5.209895 4.438380 3.073405 2.535603 10 H 5.794335 6.202981 5.493321 4.140929 3.485167 11 H 5.118816 5.129655 4.142157 2.832755 2.804432 12 H 3.995740 4.810288 4.586882 3.451099 2.167236 13 H 3.862350 3.388556 2.136992 1.083242 2.156303 14 H 3.387126 2.150771 1.083564 2.140834 3.398002 15 H 2.149613 1.083307 2.152779 3.393587 3.886945 16 H 1.083459 2.148846 3.389341 3.862872 3.402040 17 H 6.076163 6.225445 5.292993 3.954189 3.709830 18 B 5.128495 5.441755 4.706998 3.401191 2.871076 19 H 4.710575 4.832318 4.049161 2.905217 2.704047 20 H 5.630125 6.172088 5.630648 4.373051 3.563282 6 7 8 9 10 6 C 0.000000 7 H 1.084455 0.000000 8 C 2.466759 2.651763 0.000000 9 C 3.725444 3.976265 1.374572 0.000000 10 H 4.526203 4.572832 2.137503 1.080025 0.000000 11 H 4.125481 4.601790 2.143564 1.081285 1.834339 12 H 2.606055 2.327077 1.082070 2.104845 2.423729 13 H 3.389487 4.288632 2.770014 2.829019 3.885285 14 H 3.855704 4.940149 4.669074 5.111322 6.173679 15 H 3.391665 4.284731 5.362776 6.273055 7.270247 16 H 2.145578 2.465563 4.611339 5.837321 6.641517 17 H 4.947182 5.224758 2.710213 1.991940 2.255254 18 B 3.956737 4.160972 1.908510 1.886116 2.389244 19 H 3.765819 4.184359 2.379062 2.658005 3.419976 20 H 4.365171 4.278612 2.433543 2.601252 2.710448 11 12 13 14 15 11 H 0.000000 12 H 3.067592 0.000000 13 H 2.287971 3.823268 0.000000 14 H 4.622550 5.546400 2.452866 0.000000 15 H 6.135169 5.872118 4.280231 2.479866 0.000000 16 H 6.119606 4.655845 4.945751 4.286971 2.480564 17 H 2.245627 3.295307 3.400093 5.788639 7.253572 18 B 2.484161 2.382599 3.166573 5.367504 6.486668 19 H 2.942803 3.012972 2.686523 4.622679 5.809868 20 H 3.443967 2.362221 4.293457 6.383743 7.219478 16 17 18 19 20 16 H 0.000000 17 H 7.024579 0.000000 18 B 6.014276 1.214596 0.000000 19 H 5.629105 1.948711 1.190400 0.000000 20 H 6.380148 1.976615 1.192915 2.074806 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9225046 1.0683611 0.9317263 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.2108797724 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.33D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000075 0.000148 -0.000062 Rot= 1.000000 0.000030 -0.000008 -0.000048 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.371054402 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.20060624D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.41D-02 4.42D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 3.77D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.04D-06 1.32D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-09 5.48D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.34D-12 1.97D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.98D-15 7.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 345 with 63 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 -0.000298794 0.000156483 0.000005661 2 6 -0.000058213 0.000069833 -0.000004965 3 6 -0.000053145 0.000146498 0.000085592 4 6 -0.000118419 -0.000258419 0.000118145 5 6 -0.000441568 -0.000679246 0.000087660 6 6 -0.000360748 0.000076325 -0.000028066 7 1 -0.000022547 0.000009929 -0.000001766 8 6 -0.001176899 -0.003046484 0.000059399 9 6 -0.001003088 -0.000705642 -0.000788655 10 1 0.000016757 0.000230323 -0.000092740 11 1 0.000050884 0.000022015 -0.000059709 12 1 -0.000047843 0.000110819 0.000022227 13 1 0.000001692 -0.000036347 -0.000012510 14 1 -0.000011481 0.000033119 0.000006367 15 1 -0.000002100 0.000008325 0.000004544 16 1 -0.000030828 0.000026464 0.000012124 17 1 0.000333267 0.000841207 0.000258652 18 5 0.003691991 0.002910980 0.000830029 19 1 -0.000379600 0.000111580 -0.000396561 20 1 -0.000089316 -0.000027765 -0.000105428 ------------------------------------------------------------------- Cartesian Forces: Max 0.003691991 RMS 0.000795264 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000075( 1) 3 C 2 0.000624( 2) 1 0.002239( 20) 4 C 3 0.000722( 3) 2 0.003186( 21) 1 -0.002914( 38) 0 5 C 4 0.000209( 4) 3 0.002339( 22) 2 -0.001150( 39) 0 6 C 1 -0.000308( 5) 2 0.000630( 23) 3 -0.002789( 40) 0 7 H 6 0.000002( 6) 1 -0.000046( 24) 2 0.000018( 41) 0 8 C 5 0.001279( 7) 6 0.000052( 25) 1 0.002159( 42) 0 9 C 8 -0.000894( 8) 5 0.001535( 26) 6 0.000063( 43) 0 10 H 9 -0.000015( 9) 8 -0.000227( 27) 5 0.000393( 44) 0 11 H 9 -0.000059( 10) 8 0.000109( 28) 5 -0.000031( 45) 0 12 H 8 -0.000017( 11) 5 -0.000109( 29) 6 0.000204( 46) 0 13 H 4 -0.000006( 12) 5 -0.000023( 30) 6 -0.000064( 47) 0 14 H 3 0.000007( 13) 4 0.000023( 31) 5 0.000059( 48) 0 15 H 2 0.000004( 14) 1 0.000006( 32) 6 -0.000015( 49) 0 16 H 1 0.000021( 15) 2 -0.000053( 33) 3 0.000047( 50) 0 17 H 9 0.000908( 16) 2 -0.000806( 34) 3 -0.000119( 51) 0 18 B 8 0.004417( 17) 2 0.001597( 35) 3 -0.000179( 52) 0 19 H 18 -0.000073( 18) 1 -0.000599( 36) 2 -0.001013( 53) 0 20 H 18 0.000061( 19) 19 0.000059( 37) 1 -0.000232( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004417048 RMS 0.001174272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt230 Step number 1 out of a maximum of 20 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.82208 # OF POINTS ALONG THE PATH = 230 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350922 -0.068200 -0.257269 2 6 0 -2.347945 -0.069110 1.131706 3 6 0 -1.133741 -0.067836 1.816071 4 6 0 0.064471 -0.073386 1.118271 5 6 0 0.073577 -0.085671 -0.280623 6 6 0 -1.148468 -0.072049 -0.956161 7 1 0 -1.157277 -0.071403 -2.040574 8 6 0 1.312418 -0.174047 -1.081940 9 6 0 2.514526 -0.669792 -0.638683 10 1 0 3.263868 -1.005353 -1.340334 11 1 0 2.643673 -0.989611 0.386103 12 1 0 1.166684 -0.101640 -2.151730 13 1 0 0.998024 -0.047559 1.667080 14 1 0 -1.122959 -0.056158 2.899512 15 1 0 -3.282194 -0.063485 1.680071 16 1 0 -3.288377 -0.061932 -0.800413 17 1 0 3.647429 0.929723 -0.232687 18 5 0 2.593015 1.213815 -0.763134 19 1 0 1.942021 1.845595 0.007764 20 1 0 2.775465 1.604160 -1.875599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388979 0.000000 3 C 2.404219 1.393790 0.000000 4 C 2.779615 2.412457 1.386602 0.000000 5 C 2.424674 2.803341 2.419517 1.398978 0.000000 6 C 1.390813 2.407892 2.772274 2.403017 1.396399 7 H 2.145920 3.388371 3.856719 3.386883 2.147704 8 C 3.756507 4.278960 3.793869 2.531489 1.478055 9 C 4.917314 5.209484 4.438245 3.073330 2.535278 10 H 5.794580 6.203224 5.493705 4.141189 3.485220 11 H 5.119464 5.130254 4.142866 2.833342 2.804822 12 H 3.995454 4.809847 4.586561 3.450881 2.167067 13 H 3.862510 3.388598 2.137061 1.083226 2.156294 14 H 3.387227 2.150790 1.083557 2.140819 3.397916 15 H 2.149553 1.083308 2.152757 3.393505 3.886645 16 H 1.083451 2.148848 3.389467 3.863039 3.401982 17 H 6.080845 6.229266 5.296425 3.958397 3.715608 18 B 5.132443 5.445127 4.709951 3.404425 2.875595 19 H 4.707676 4.830440 4.048642 2.905324 2.702598 20 H 5.629887 6.171957 5.630799 4.373432 3.563661 6 7 8 9 10 6 C 0.000000 7 H 1.084449 0.000000 8 C 2.466208 2.651209 0.000000 9 C 3.724998 3.975614 1.373792 0.000000 10 H 4.526296 4.572650 2.136819 1.080014 0.000000 11 H 4.126006 4.602075 2.143020 1.081271 1.834523 12 H 2.605799 2.326814 1.082096 2.104469 2.423477 13 H 3.389604 4.288658 2.769829 2.829045 3.885352 14 H 3.855790 4.940229 4.668717 5.111425 6.174263 15 H 3.391545 4.284686 5.362032 6.272654 7.270550 16 H 2.145594 2.465700 4.610764 5.836894 6.641798 17 H 4.952534 5.230288 2.718790 2.001687 2.262415 18 B 3.960984 4.165133 1.915131 1.889345 2.389123 19 H 3.762662 4.180457 2.379666 2.659479 3.419437 20 H 4.364893 4.277989 2.435657 2.601713 2.708247 11 12 13 14 15 11 H 0.000000 12 H 3.067668 0.000000 13 H 2.288346 3.822915 0.000000 14 H 4.623427 5.546132 2.453065 0.000000 15 H 6.135794 5.871684 4.280267 2.479795 0.000000 16 H 6.120264 4.655664 4.945903 4.287017 2.480493 17 H 2.252614 3.301596 3.403460 5.791307 7.257050 18 B 2.485638 2.386010 3.168754 5.369941 6.489902 19 H 2.945139 3.009367 2.688585 4.623091 5.808065 20 H 3.443880 2.360970 4.293955 6.384047 7.219353 16 17 18 19 20 16 H 0.000000 17 H 7.029303 0.000000 18 B 6.018280 1.214031 0.000000 19 H 5.625733 1.950655 1.190472 0.000000 20 H 6.379817 1.978471 1.192994 2.073639 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9192010 1.0678252 0.9314474 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.1430026125 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000072 0.000142 -0.000060 Rot= 1.000000 0.000029 -0.000008 -0.000046 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.371136446 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.20274399D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.42D-02 4.42D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 3.78D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.04D-06 1.32D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-09 5.47D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.35D-12 1.97D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.00D-15 7.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 345 with 63 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 -0.000309004 0.000165759 0.000013732 2 6 -0.000068698 0.000081648 0.000005192 3 6 -0.000061775 0.000148080 0.000086794 4 6 -0.000125976 -0.000284862 0.000112285 5 6 -0.000441360 -0.000716007 0.000081619 6 6 -0.000372820 0.000057770 -0.000022587 7 1 -0.000024186 0.000008615 -0.000001338 8 6 -0.001147786 -0.002955699 0.000052941 9 6 -0.000932942 -0.000659524 -0.000760555 10 1 0.000015467 0.000221741 -0.000091226 11 1 0.000050636 0.000016660 -0.000059443 12 1 -0.000047480 0.000099949 0.000021630 13 1 0.000000890 -0.000039500 -0.000012454 14 1 -0.000011647 0.000034123 0.000006488 15 1 -0.000002833 0.000010406 0.000005634 16 1 -0.000031775 0.000028503 0.000012880 17 1 0.000311649 0.000790748 0.000260395 18 5 0.003609358 0.002902881 0.000776958 19 1 -0.000354551 0.000116757 -0.000388810 20 1 -0.000055167 -0.000028047 -0.000100136 ------------------------------------------------------------------- Cartesian Forces: Max 0.003609358 RMS 0.000777921 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000084( 1) 3 C 2 0.000639( 2) 1 0.002321( 20) 4 C 3 0.000754( 3) 2 0.003309( 21) 1 -0.002892( 38) 0 5 C 4 0.000214( 4) 3 0.002444( 22) 2 -0.001107( 39) 0 6 C 1 -0.000302( 5) 2 0.000671( 23) 3 -0.002793( 40) 0 7 H 6 0.000002( 6) 1 -0.000050( 24) 2 0.000015( 41) 0 8 C 5 0.001331( 7) 6 0.000119( 25) 1 0.002237( 42) 0 9 C 8 -0.000836( 8) 5 0.001498( 26) 6 0.000049( 43) 0 10 H 9 -0.000013( 9) 8 -0.000222( 27) 5 0.000378( 44) 0 11 H 9 -0.000057( 10) 8 0.000111( 28) 5 -0.000022( 45) 0 12 H 8 -0.000016( 11) 5 -0.000108( 29) 6 0.000183( 46) 0 13 H 4 -0.000007( 12) 5 -0.000022( 30) 6 -0.000070( 47) 0 14 H 3 0.000007( 13) 4 0.000024( 31) 5 0.000061( 48) 0 15 H 2 0.000005( 14) 1 0.000007( 32) 6 -0.000018( 49) 0 16 H 1 0.000021( 15) 2 -0.000056( 33) 3 0.000050( 50) 0 17 H 9 0.000856( 16) 2 -0.000787( 34) 3 -0.000068( 51) 0 18 B 8 0.004389( 17) 2 0.001652( 35) 3 -0.000270( 52) 0 19 H 18 -0.000074( 18) 1 -0.000574( 36) 2 -0.001007( 53) 0 20 H 18 0.000065( 19) 19 0.000080( 37) 1 -0.000171( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004389346 RMS 0.001186969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt231 Step number 1 out of a maximum of 20 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.86122 # OF POINTS ALONG THE PATH = 231 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351188 -0.068056 -0.257254 2 6 0 -2.348008 -0.069036 1.131715 3 6 0 -1.133797 -0.067710 1.816145 4 6 0 0.064361 -0.073639 1.118364 5 6 0 0.073203 -0.086293 -0.280557 6 6 0 -1.148789 -0.072008 -0.956178 7 1 0 -1.157530 -0.071323 -2.040585 8 6 0 1.311461 -0.176517 -1.081895 9 6 0 2.513758 -0.670331 -0.639317 10 1 0 3.264035 -1.003156 -1.341258 11 1 0 2.644186 -0.989464 0.385508 12 1 0 1.166205 -0.100675 -2.151541 13 1 0 0.998028 -0.047974 1.666954 14 1 0 -1.123077 -0.055808 2.899578 15 1 0 -3.282226 -0.063368 1.680134 16 1 0 -3.288703 -0.061633 -0.800279 17 1 0 3.650489 0.937471 -0.230038 18 5 0 2.596319 1.216486 -0.762443 19 1 0 1.938507 1.846848 0.003923 20 1 0 2.775071 1.603888 -1.876616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388973 0.000000 3 C 2.404377 1.393828 0.000000 4 C 2.779790 2.412410 1.386548 0.000000 5 C 2.424572 2.803047 2.419370 1.399006 0.000000 6 C 1.390782 2.407786 2.772367 2.403218 1.396400 7 H 2.145950 3.388323 3.856805 3.387031 2.147703 8 C 3.755901 4.278239 3.793384 2.531201 1.477689 9 C 4.916952 5.209115 4.438142 3.073277 2.534979 10 H 5.794843 6.203483 5.494104 4.141456 3.485274 11 H 5.120147 5.130889 4.143611 2.833957 2.805230 12 H 3.995178 4.809414 4.586244 3.450662 2.166897 13 H 3.862672 3.388640 2.137130 1.083211 2.156286 14 H 3.387329 2.150807 1.083551 2.140806 3.397833 15 H 2.149494 1.083309 2.152734 3.393425 3.886353 16 H 1.083444 2.148851 3.389592 3.863207 3.401930 17 H 6.085388 6.232928 5.299683 3.962429 3.721239 18 B 5.136447 5.448556 4.712965 3.407736 2.880201 19 H 4.704950 4.828740 4.048300 2.905628 2.701355 20 H 5.629943 6.172087 5.631161 4.374008 3.564296 6 7 8 9 10 6 C 0.000000 7 H 1.084443 0.000000 8 C 2.465676 2.650674 0.000000 9 C 3.724600 3.975012 1.373043 0.000000 10 H 4.526404 4.572484 2.136152 1.080004 0.000000 11 H 4.126561 4.602386 2.142501 1.081260 1.834699 12 H 2.605554 2.326568 1.082125 2.104098 2.423204 13 H 3.389723 4.288686 2.769645 2.829073 3.885422 14 H 3.855876 4.940308 4.668369 5.111554 6.174861 15 H 3.391426 4.284641 5.361302 6.272295 7.270869 16 H 2.145610 2.465836 4.610207 5.836521 6.642100 17 H 4.957761 5.235723 2.727211 2.011142 2.269403 18 B 3.965297 4.169350 1.921813 1.892632 2.389076 19 H 3.759680 4.176702 2.380376 2.660989 3.418926 20 H 4.364918 4.277683 2.437945 2.602165 2.705988 11 12 13 14 15 11 H 0.000000 12 H 3.067734 0.000000 13 H 2.288743 3.822560 0.000000 14 H 4.624341 5.545866 2.453265 0.000000 15 H 6.136454 5.871258 4.280302 2.479723 0.000000 16 H 6.120958 4.655496 4.946058 4.287063 2.480422 17 H 2.259341 3.307807 3.406645 5.793792 7.260370 18 B 2.487227 2.389504 3.171019 5.372433 6.493188 19 H 2.947585 3.005881 2.690822 4.623658 5.806433 20 H 3.443807 2.359993 4.294580 6.384526 7.219491 16 17 18 19 20 16 H 0.000000 17 H 7.033901 0.000000 18 B 6.022333 1.213498 0.000000 19 H 5.622523 1.952584 1.190541 0.000000 20 H 6.379797 1.980325 1.193069 2.072509 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9158464 1.0672673 0.9311540 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.0730603639 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000068 0.000137 -0.000059 Rot= 1.000000 0.000029 -0.000007 -0.000044 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.371215974 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.20468335D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.35D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.42D-02 4.41D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.60D-04 3.78D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.04D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-09 5.46D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.36D-12 1.97D-07. 13 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.02D-15 7.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 345 with 63 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 -0.000318007 0.000174434 0.000022272 2 6 -0.000079395 0.000094480 0.000015747 3 6 -0.000070332 0.000148425 0.000087554 4 6 -0.000133365 -0.000311743 0.000105672 5 6 -0.000439199 -0.000749287 0.000075057 6 6 -0.000383216 0.000037696 -0.000016833 7 1 -0.000025774 0.000007160 -0.000000888 8 6 -0.001112723 -0.002853382 0.000046677 9 6 -0.000863138 -0.000612264 -0.000730674 10 1 0.000014406 0.000212887 -0.000089218 11 1 0.000050250 0.000011965 -0.000058824 12 1 -0.000046723 0.000089577 0.000020906 13 1 0.000000038 -0.000042658 -0.000012353 14 1 -0.000011728 0.000034929 0.000006573 15 1 -0.000003592 0.000012747 0.000006740 16 1 -0.000032579 0.000030499 0.000013602 17 1 0.000289714 0.000739990 0.000261739 18 5 0.003516543 0.002881043 0.000721693 19 1 -0.000329539 0.000121745 -0.000380512 20 1 -0.000021642 -0.000028243 -0.000094931 ------------------------------------------------------------------- Cartesian Forces: Max 0.003516543 RMS 0.000758236 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000093( 1) 3 C 2 0.000651( 2) 1 0.002392( 20) 4 C 3 0.000783( 3) 2 0.003418( 21) 1 -0.002847( 38) 0 5 C 4 0.000218( 4) 3 0.002540( 22) 2 -0.001052( 39) 0 6 C 1 -0.000294( 5) 2 0.000710( 23) 3 -0.002783( 40) 0 7 H 6 0.000001( 6) 1 -0.000053( 24) 2 0.000013( 41) 0 8 C 5 0.001378( 7) 6 0.000187( 25) 1 0.002310( 42) 0 9 C 8 -0.000778( 8) 5 0.001454( 26) 6 0.000029( 43) 0 10 H 9 -0.000012( 9) 8 -0.000216( 27) 5 0.000363( 44) 0 11 H 9 -0.000055( 10) 8 0.000113( 28) 5 -0.000015( 45) 0 12 H 8 -0.000015( 11) 5 -0.000105( 29) 6 0.000164( 46) 0 13 H 4 -0.000007( 12) 5 -0.000021( 30) 6 -0.000075( 47) 0 14 H 3 0.000007( 13) 4 0.000024( 31) 5 0.000062( 48) 0 15 H 2 0.000007( 14) 1 0.000008( 32) 6 -0.000022( 49) 0 16 H 1 0.000021( 15) 2 -0.000058( 33) 3 0.000054( 50) 0 17 H 9 0.000803( 16) 2 -0.000768( 34) 3 -0.000018( 51) 0 18 B 8 0.004344( 17) 2 0.001707( 35) 3 -0.000355( 52) 0 19 H 18 -0.000076( 18) 1 -0.000549( 36) 2 -0.001000( 53) 0 20 H 18 0.000069( 19) 19 0.000101( 37) 1 -0.000110( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004344084 RMS 0.001195822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt232 Step number 1 out of a maximum of 20 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.90037 # OF POINTS ALONG THE PATH = 232 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351471 -0.067899 -0.257230 2 6 0 -2.348083 -0.068947 1.131734 3 6 0 -1.133862 -0.067580 1.816222 4 6 0 0.064240 -0.073925 1.118454 5 6 0 0.072819 -0.086964 -0.280494 6 6 0 -1.149130 -0.071984 -0.956190 7 1 0 -1.157808 -0.071256 -2.040592 8 6 0 1.310504 -0.178977 -1.081853 9 6 0 2.513025 -0.670847 -0.639946 10 1 0 3.264197 -1.000977 -1.342190 11 1 0 2.644711 -0.989359 0.384901 12 1 0 1.165720 -0.099781 -2.151352 13 1 0 0.998024 -0.048436 1.666826 14 1 0 -1.123200 -0.055439 2.899647 15 1 0 -3.282268 -0.063221 1.680210 16 1 0 -3.289047 -0.061304 -0.800133 17 1 0 3.653422 0.944957 -0.227286 18 5 0 2.599643 1.219222 -0.761781 19 1 0 1.935131 1.848194 0.000037 20 1 0 2.775008 1.603604 -1.877612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388969 0.000000 3 C 2.404533 1.393864 0.000000 4 C 2.779965 2.412365 1.386496 0.000000 5 C 2.424477 2.802762 2.419230 1.399034 0.000000 6 C 1.390750 2.407680 2.772458 2.403418 1.396405 7 H 2.145978 3.388275 3.856890 3.387179 2.147705 8 C 3.755317 4.277538 3.792911 2.530921 1.477331 9 C 4.916640 5.208791 4.438072 3.073245 2.534706 10 H 5.795127 6.203762 5.494518 4.141728 3.485328 11 H 5.120865 5.131560 4.144391 2.834599 2.805655 12 H 3.994916 4.808993 4.585931 3.450443 2.166728 13 H 3.862834 3.388683 2.137200 1.083196 2.156280 14 H 3.387430 2.150823 1.083545 2.140796 3.397756 15 H 2.149437 1.083310 2.152711 3.393346 3.886068 16 H 1.083437 2.148856 3.389716 3.863376 3.401885 17 H 6.089788 6.236425 5.302759 3.966278 3.726716 18 B 5.140504 5.452042 4.716039 3.411126 2.884892 19 H 4.702399 4.827223 4.048141 2.906137 2.700323 20 H 5.630306 6.172491 5.631744 4.374788 3.565198 6 7 8 9 10 6 C 0.000000 7 H 1.084437 0.000000 8 C 2.465164 2.650160 0.000000 9 C 3.724248 3.974461 1.372325 0.000000 10 H 4.526530 4.572338 2.135504 1.079996 0.000000 11 H 4.127145 4.602726 2.142007 1.081250 1.834868 12 H 2.605325 2.326342 1.082156 2.103734 2.422911 13 H 3.389843 4.288715 2.769462 2.829102 3.885492 14 H 3.855960 4.940386 4.668032 5.111710 6.175474 15 H 3.391307 4.284596 5.360592 6.271982 7.271209 16 H 2.145627 2.465972 4.609673 5.836201 6.642425 17 H 4.962860 5.241060 2.735467 2.020300 2.276218 18 B 3.969673 4.173623 1.928545 1.895971 2.389098 19 H 3.756876 4.173096 2.381190 2.662537 3.418445 20 H 4.365257 4.277705 2.440410 2.602610 2.703668 11 12 13 14 15 11 H 0.000000 12 H 3.067791 0.000000 13 H 2.289158 3.822204 0.000000 14 H 4.625290 5.545603 2.453464 0.000000 15 H 6.137152 5.870844 4.280338 2.479649 0.000000 16 H 6.121689 4.655344 4.946214 4.287109 2.480353 17 H 2.265799 3.313936 3.409638 5.796087 7.263522 18 B 2.488923 2.393076 3.173369 5.374977 6.496526 19 H 2.950140 3.002512 2.693244 4.624386 5.804976 20 H 3.443747 2.359293 4.295340 6.385190 7.219903 16 17 18 19 20 16 H 0.000000 17 H 7.038366 0.000000 18 B 6.026433 1.212995 0.000000 19 H 5.619475 1.954491 1.190608 0.000000 20 H 6.380098 1.982171 1.193139 2.071420 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9124472 1.0666871 0.9308460 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.0010924904 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.34D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000064 0.000132 -0.000057 Rot= 1.000000 0.000028 -0.000007 -0.000042 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.371292856 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.20643015D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.43D-02 4.41D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.61D-04 3.79D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.04D-06 1.31D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-09 5.44D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.37D-12 1.97D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.04D-15 7.70D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 344 with 63 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 -0.000325681 0.000182395 0.000031159 2 6 -0.000090140 0.000108297 0.000026551 3 6 -0.000078686 0.000147461 0.000087881 4 6 -0.000140487 -0.000338820 0.000098428 5 6 -0.000435180 -0.000778677 0.000068085 6 6 -0.000391831 0.000016339 -0.000010888 7 1 -0.000027290 0.000005570 -0.000000424 8 6 -0.001072506 -0.002741221 0.000040661 9 6 -0.000794529 -0.000564457 -0.000699413 10 1 0.000013574 0.000203899 -0.000086759 11 1 0.000049704 0.000007937 -0.000057877 12 1 -0.000045599 0.000079875 0.000020080 13 1 -0.000000848 -0.000045801 -0.000012209 14 1 -0.000011721 0.000035515 0.000006621 15 1 -0.000004364 0.000015342 0.000007847 16 1 -0.000033229 0.000032426 0.000014282 17 1 0.000267713 0.000689679 0.000262728 18 5 0.003415262 0.002846220 0.000665047 19 1 -0.000304988 0.000126449 -0.000371923 20 1 0.000010826 -0.000028430 -0.000089877 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415262 RMS 0.000736562 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000101( 1) 3 C 2 0.000660( 2) 1 0.002452( 20) 4 C 3 0.000809( 3) 2 0.003513( 21) 1 -0.002780( 38) 0 5 C 4 0.000221( 4) 3 0.002626( 22) 2 -0.000985( 39) 0 6 C 1 -0.000284( 5) 2 0.000746( 23) 3 -0.002760( 40) 0 7 H 6 0.000001( 6) 1 -0.000056( 24) 2 0.000010( 41) 0 8 C 5 0.001421( 7) 6 0.000256( 25) 1 0.002378( 42) 0 9 C 8 -0.000721( 8) 5 0.001404( 26) 6 0.000005( 43) 0 10 H 9 -0.000011( 9) 8 -0.000209( 27) 5 0.000347( 44) 0 11 H 9 -0.000053( 10) 8 0.000113( 28) 5 -0.000009( 45) 0 12 H 8 -0.000014( 11) 5 -0.000102( 29) 6 0.000146( 46) 0 13 H 4 -0.000008( 12) 5 -0.000020( 30) 6 -0.000081( 47) 0 14 H 3 0.000007( 13) 4 0.000024( 31) 5 0.000063( 48) 0 15 H 2 0.000008( 14) 1 0.000009( 32) 6 -0.000027( 49) 0 16 H 1 0.000022( 15) 2 -0.000060( 33) 3 0.000057( 50) 0 17 H 9 0.000751( 16) 2 -0.000750( 34) 3 0.000031( 51) 0 18 B 8 0.004282( 17) 2 0.001764( 35) 3 -0.000435( 52) 0 19 H 18 -0.000077( 18) 1 -0.000523( 36) 2 -0.000992( 53) 0 20 H 18 0.000073( 19) 19 0.000122( 37) 1 -0.000052( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004282391 RMS 0.001200804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt233 Step number 1 out of a maximum of 20 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.93952 # OF POINTS ALONG THE PATH = 233 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351771 -0.067729 -0.257198 2 6 0 -2.348170 -0.068841 1.131763 3 6 0 -1.133938 -0.067447 1.816303 4 6 0 0.064109 -0.074246 1.118540 5 6 0 0.072425 -0.087685 -0.280435 6 6 0 -1.149490 -0.071980 -0.956197 7 1 0 -1.158112 -0.071205 -2.040594 8 6 0 1.309550 -0.181422 -1.081816 9 6 0 2.512327 -0.671337 -0.640569 10 1 0 3.264356 -0.998815 -1.343128 11 1 0 2.645249 -0.989290 0.384283 12 1 0 1.165232 -0.098956 -2.151165 13 1 0 0.998010 -0.048950 1.666694 14 1 0 -1.123326 -0.055052 2.899719 15 1 0 -3.282319 -0.063039 1.680301 16 1 0 -3.289410 -0.060942 -0.799975 17 1 0 3.656225 0.952178 -0.224423 18 5 0 2.602986 1.222019 -0.761152 19 1 0 1.931894 1.849638 -0.003900 20 1 0 2.775288 1.603306 -1.878589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388966 0.000000 3 C 2.404688 1.393899 0.000000 4 C 2.780139 2.412321 1.386447 0.000000 5 C 2.424389 2.802487 2.419096 1.399064 0.000000 6 C 1.390719 2.407575 2.772547 2.403614 1.396416 7 H 2.146004 3.388228 3.856974 3.387324 2.147709 8 C 3.754756 4.276858 3.792454 2.530647 1.476982 9 C 4.916378 5.208512 4.438034 3.073232 2.534457 10 H 5.795434 6.204062 5.494946 4.142006 3.485384 11 H 5.121619 5.132269 4.145205 2.835264 2.806094 12 H 3.994671 4.808587 4.585627 3.450225 2.166561 13 H 3.862997 3.388726 2.137270 1.083182 2.156274 14 H 3.387530 2.150837 1.083539 2.140787 3.397685 15 H 2.149382 1.083311 2.152686 3.393270 3.885794 16 H 1.083430 2.148862 3.389839 3.863543 3.401848 17 H 6.094039 6.239750 5.305644 3.969936 3.732034 18 B 5.144613 5.455583 4.719173 3.414592 2.889663 19 H 4.700026 4.825892 4.048169 2.906857 2.699503 20 H 5.630986 6.173177 5.632556 4.375780 3.566373 6 7 8 9 10 6 C 0.000000 7 H 1.084431 0.000000 8 C 2.464677 2.649672 0.000000 9 C 3.723944 3.973960 1.371638 0.000000 10 H 4.526674 4.572215 2.134873 1.079990 0.000000 11 H 4.127758 4.603093 2.141539 1.081241 1.835029 12 H 2.605113 2.326139 1.082190 2.103376 2.422601 13 H 3.389962 4.288746 2.769280 2.829132 3.885563 14 H 3.856042 4.940462 4.667706 5.111890 6.176099 15 H 3.391189 4.284552 5.359903 6.271714 7.271572 16 H 2.145644 2.466105 4.609163 5.835936 6.642776 17 H 4.967826 5.246297 2.743548 2.029158 2.282857 18 B 3.974110 4.177949 1.935316 1.899357 2.389186 19 H 3.754252 4.169640 2.382104 2.664126 3.417993 20 H 4.365922 4.278068 2.443049 2.603045 2.701285 11 12 13 14 15 11 H 0.000000 12 H 3.067840 0.000000 13 H 2.289588 3.821847 0.000000 14 H 4.626271 5.545345 2.453662 0.000000 15 H 6.137888 5.870446 4.280374 2.479575 0.000000 16 H 6.122457 4.655212 4.946369 4.287154 2.480287 17 H 2.271979 3.319980 3.412432 5.798180 7.266501 18 B 2.490721 2.396716 3.175806 5.377573 6.499914 19 H 2.952808 2.999256 2.695860 4.625280 5.803696 20 H 3.443697 2.358871 4.296243 6.386045 7.220597 16 17 18 19 20 16 H 0.000000 17 H 7.042693 0.000000 18 B 6.030575 1.212520 0.000000 19 H 5.616589 1.956371 1.190673 0.000000 20 H 6.380729 1.984007 1.193204 2.070376 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9090107 1.0660846 0.9305230 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.9271616145 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.35D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000061 0.000128 -0.000055 Rot= 1.000000 0.000027 -0.000006 -0.000039 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.371367002 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.20799223D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.43D-02 4.40D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.61D-04 3.79D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.04D-06 1.30D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-09 5.41D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.37D-12 1.98D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.05D-15 7.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 344 with 63 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 -0.000331921 0.000189546 0.000040253 2 6 -0.000100754 0.000123037 0.000037442 3 6 -0.000086703 0.000145135 0.000087791 4 6 -0.000147238 -0.000365832 0.000090690 5 6 -0.000429423 -0.000803837 0.000060825 6 6 -0.000398581 -0.000006030 -0.000004843 7 1 -0.000028712 0.000003855 0.000000049 8 6 -0.001027983 -0.002620933 0.000034941 9 6 -0.000727852 -0.000516643 -0.000667148 10 1 0.000012965 0.000194902 -0.000083898 11 1 0.000048976 0.000004559 -0.000056632 12 1 -0.000044141 0.000070979 0.000019175 13 1 -0.000001755 -0.000048906 -0.000012025 14 1 -0.000011629 0.000035861 0.000006634 15 1 -0.000005137 0.000018177 0.000008939 16 1 -0.000033717 0.000034256 0.000014911 17 1 0.000245860 0.000640471 0.000263407 18 5 0.003307141 0.002799308 0.000607784 19 1 -0.000281266 0.000130778 -0.000363276 20 1 0.000041870 -0.000028685 -0.000085020 ------------------------------------------------------------------- Cartesian Forces: Max 0.003307141 RMS 0.000713248 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000109( 1) 3 C 2 0.000665( 2) 1 0.002498( 20) 4 C 3 0.000831( 3) 2 0.003591( 21) 1 -0.002693( 38) 0 5 C 4 0.000224( 4) 3 0.002701( 22) 2 -0.000909( 39) 0 6 C 1 -0.000273( 5) 2 0.000779( 23) 3 -0.002725( 40) 0 7 H 6 0.000000( 6) 1 -0.000059( 24) 2 0.000007( 41) 0 8 C 5 0.001458( 7) 6 0.000325( 25) 1 0.002440( 42) 0 9 C 8 -0.000666( 8) 5 0.001349( 26) 6 -0.000025( 43) 0 10 H 9 -0.000010( 9) 8 -0.000202( 27) 5 0.000332( 44) 0 11 H 9 -0.000051( 10) 8 0.000113( 28) 5 -0.000003( 45) 0 12 H 8 -0.000014( 11) 5 -0.000099( 29) 6 0.000130( 46) 0 13 H 4 -0.000009( 12) 5 -0.000019( 30) 6 -0.000086( 47) 0 14 H 3 0.000007( 13) 4 0.000024( 31) 5 0.000064( 48) 0 15 H 2 0.000009( 14) 1 0.000010( 32) 6 -0.000032( 49) 0 16 H 1 0.000022( 15) 2 -0.000061( 33) 3 0.000060( 50) 0 17 H 9 0.000700( 16) 2 -0.000732( 34) 3 0.000077( 51) 0 18 B 8 0.004206( 17) 2 0.001820( 35) 3 -0.000508( 52) 0 19 H 18 -0.000078( 18) 1 -0.000499( 36) 2 -0.000984( 53) 0 20 H 18 0.000077( 19) 19 0.000141( 37) 1 0.000004( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004205515 RMS 0.001201919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt234 Step number 1 out of a maximum of 20 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 0.97866 # OF POINTS ALONG THE PATH = 234 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352088 -0.067547 -0.257155 2 6 0 -2.348270 -0.068717 1.131803 3 6 0 -1.134023 -0.067311 1.816385 4 6 0 0.063967 -0.074605 1.118622 5 6 0 0.072021 -0.088455 -0.280380 6 6 0 -1.149870 -0.071996 -0.956199 7 1 0 -1.158444 -0.071171 -2.040591 8 6 0 1.308602 -0.183845 -1.081782 9 6 0 2.511664 -0.671802 -0.641185 10 1 0 3.264516 -0.996670 -1.344067 11 1 0 2.645798 -0.989253 0.383656 12 1 0 1.164743 -0.098194 -2.150980 13 1 0 0.997985 -0.049518 1.666560 14 1 0 -1.123457 -0.054647 2.899794 15 1 0 -3.282381 -0.062817 1.680408 16 1 0 -3.289792 -0.060546 -0.799803 17 1 0 3.658893 0.959134 -0.221442 18 5 0 2.606346 1.224871 -0.760557 19 1 0 1.928791 1.851185 -0.007894 20 1 0 2.775920 1.602992 -1.879550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388965 0.000000 3 C 2.404839 1.393933 0.000000 4 C 2.780312 2.412280 1.386401 0.000000 5 C 2.424311 2.802225 2.418971 1.399094 0.000000 6 C 1.390687 2.407473 2.772634 2.403807 1.396431 7 H 2.146029 3.388182 3.857055 3.387466 2.147716 8 C 3.754222 4.276205 3.792015 2.530381 1.476643 9 C 4.916166 5.208278 4.438029 3.073238 2.534232 10 H 5.795765 6.204386 5.495391 4.142289 3.485442 11 H 5.122406 5.133013 4.146051 2.835949 2.806547 12 H 3.994447 4.808200 4.585331 3.450008 2.166397 13 H 3.863158 3.388769 2.137340 1.083169 2.156270 14 H 3.387629 2.150850 1.083534 2.140782 3.397620 15 H 2.149330 1.083312 2.152662 3.393197 3.885533 16 H 1.083423 2.148868 3.389960 3.863710 3.401819 17 H 6.098134 6.242896 5.308331 3.973397 3.737187 18 B 5.148769 5.459177 4.722364 3.418134 2.894511 19 H 4.697827 4.824747 4.048389 2.907795 2.698897 20 H 5.631991 6.174154 5.633605 4.376991 3.567829 6 7 8 9 10 6 C 0.000000 7 H 1.084426 0.000000 8 C 2.464217 2.649212 0.000000 9 C 3.723686 3.973511 1.370980 0.000000 10 H 4.526838 4.572118 2.134263 1.079985 0.000000 11 H 4.128397 4.603488 2.141094 1.081233 1.835182 12 H 2.604922 2.325964 1.082227 2.103023 2.422275 13 H 3.390081 4.288778 2.769099 2.829161 3.885632 14 H 3.856122 4.940536 4.667392 5.112095 6.176736 15 H 3.391074 4.284508 5.359242 6.271493 7.271960 16 H 2.145661 2.466235 4.608682 5.835726 6.643155 17 H 4.972655 5.251434 2.751446 2.037712 2.289321 18 B 3.978605 4.182326 1.942114 1.902783 2.389334 19 H 3.751807 4.166332 2.383111 2.665758 3.417572 20 H 4.366920 4.278782 2.445862 2.603472 2.698835 11 12 13 14 15 11 H 0.000000 12 H 3.067880 0.000000 13 H 2.290029 3.821490 0.000000 14 H 4.627280 5.545094 2.453855 0.000000 15 H 6.138661 5.870068 4.280409 2.479501 0.000000 16 H 6.123259 4.655102 4.946524 4.287198 2.480224 17 H 2.277875 3.325935 3.415020 5.800063 7.269299 18 B 2.492613 2.400416 3.178331 5.380219 6.503349 19 H 2.955587 2.996108 2.698679 4.626343 5.802592 20 H 3.443655 2.358728 4.297294 6.387098 7.221581 16 17 18 19 20 16 H 0.000000 17 H 7.046877 0.000000 18 B 6.034756 1.212071 0.000000 19 H 5.613862 1.958216 1.190736 0.000000 20 H 6.381698 1.985829 1.193263 2.069378 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9055450 1.0654600 0.9301851 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.8513549535 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.35D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000057 0.000123 -0.000053 Rot= 1.000000 0.000026 -0.000005 -0.000037 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.371438361 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.20937777D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.44D-02 4.40D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.62D-04 3.80D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.04D-06 1.30D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-09 5.38D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.38D-12 1.99D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.06D-15 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 344 with 63 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 -0.000336640 0.000195803 0.000049405 2 6 -0.000111045 0.000138610 0.000048253 3 6 -0.000094252 0.000141418 0.000087312 4 6 -0.000153512 -0.000392503 0.000082609 5 6 -0.000422069 -0.000824514 0.000053407 6 6 -0.000403412 -0.000029115 0.000001211 7 1 -0.000030017 0.000002027 0.000000521 8 6 -0.000980034 -0.002494237 0.000029560 9 6 -0.000663724 -0.000469299 -0.000634228 10 1 0.000012566 0.000186002 -0.000080687 11 1 0.000048050 0.000001795 -0.000055124 12 1 -0.000042387 0.000062992 0.000018219 13 1 -0.000002666 -0.000051951 -0.000011803 14 1 -0.000011453 0.000035952 0.000006613 15 1 -0.000005897 0.000021233 0.000009997 16 1 -0.000034039 0.000035961 0.000015480 17 1 0.000224334 0.000592925 0.000263817 18 5 0.003193690 0.002741330 0.000550610 19 1 -0.000258682 0.000134653 -0.000354779 20 1 0.000071190 -0.000029081 -0.000080395 ------------------------------------------------------------------- Cartesian Forces: Max 0.003193690 RMS 0.000688629 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000116( 1) 3 C 2 0.000668( 2) 1 0.002532( 20) 4 C 3 0.000850( 3) 2 0.003651( 21) 1 -0.002586( 38) 0 5 C 4 0.000226( 4) 3 0.002763( 22) 2 -0.000823( 39) 0 6 C 1 -0.000260( 5) 2 0.000808( 23) 3 -0.002679( 40) 0 7 H 6 -0.000000( 6) 1 -0.000062( 24) 2 0.000003( 41) 0 8 C 5 0.001488( 7) 6 0.000392( 25) 1 0.002497( 42) 0 9 C 8 -0.000614( 8) 5 0.001288( 26) 6 -0.000059( 43) 0 10 H 9 -0.000009( 9) 8 -0.000193( 27) 5 0.000317( 44) 0 11 H 9 -0.000048( 10) 8 0.000112( 28) 5 0.000001( 45) 0 12 H 8 -0.000013( 11) 5 -0.000094( 29) 6 0.000115( 46) 0 13 H 4 -0.000010( 12) 5 -0.000017( 30) 6 -0.000092( 47) 0 14 H 3 0.000007( 13) 4 0.000023( 31) 5 0.000064( 48) 0 15 H 2 0.000010( 14) 1 0.000011( 32) 6 -0.000037( 49) 0 16 H 1 0.000022( 15) 2 -0.000063( 33) 3 0.000063( 50) 0 17 H 9 0.000650( 16) 2 -0.000715( 34) 3 0.000121( 51) 0 18 B 8 0.004115( 17) 2 0.001875( 35) 3 -0.000573( 52) 0 19 H 18 -0.000079( 18) 1 -0.000475( 36) 2 -0.000975( 53) 0 20 H 18 0.000080( 19) 19 0.000160( 37) 1 0.000057( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004114804 RMS 0.001199201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt235 Step number 1 out of a maximum of 20 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.01781 # OF POINTS ALONG THE PATH = 235 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352421 -0.067351 -0.257102 2 6 0 -2.348384 -0.068573 1.131856 3 6 0 -1.134120 -0.067174 1.816471 4 6 0 0.063813 -0.075005 1.118699 5 6 0 0.071610 -0.089276 -0.280331 6 6 0 -1.150269 -0.072037 -0.956195 7 1 0 -1.158803 -0.071158 -2.040582 8 6 0 1.307664 -0.186241 -1.081753 9 6 0 2.511036 -0.672240 -0.641794 10 1 0 3.264678 -0.994540 -1.345006 11 1 0 2.646357 -0.989244 0.383022 12 1 0 1.164256 -0.097488 -2.150797 13 1 0 0.997948 -0.050145 1.666423 14 1 0 -1.123590 -0.054225 2.899871 15 1 0 -3.282455 -0.062549 1.680531 16 1 0 -3.290193 -0.060115 -0.799619 17 1 0 3.661419 0.965829 -0.218335 18 5 0 2.609719 1.227772 -0.759999 19 1 0 1.925818 1.852836 -0.011955 20 1 0 2.776910 1.602658 -1.880495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388965 0.000000 3 C 2.404987 1.393965 0.000000 4 C 2.780481 2.412241 1.386358 0.000000 5 C 2.424242 2.801977 2.418854 1.399125 0.000000 6 C 1.390655 2.407374 2.772717 2.403994 1.396452 7 H 2.146052 3.388137 3.857134 3.387604 2.147726 8 C 3.753719 4.275582 3.791594 2.530124 1.476316 9 C 4.916004 5.208092 4.438055 3.073261 2.534029 10 H 5.796121 6.204735 5.495850 4.142575 3.485502 11 H 5.123225 5.133793 4.146926 2.836651 2.807010 12 H 3.994247 4.807836 4.585048 3.449795 2.166237 13 H 3.863317 3.388811 2.137409 1.083157 2.156266 14 H 3.387725 2.150861 1.083529 2.140778 3.397561 15 H 2.149281 1.083314 2.152637 3.393128 3.885286 16 H 1.083417 2.148876 3.390078 3.863874 3.401798 17 H 6.102069 6.245858 5.310812 3.976653 3.742168 18 B 5.152968 5.462821 4.725612 3.421750 2.899430 19 H 4.695801 4.823787 4.048802 2.908954 2.698502 20 H 5.633328 6.175429 5.634896 4.378427 3.569568 6 7 8 9 10 6 C 0.000000 7 H 1.084421 0.000000 8 C 2.463786 2.648784 0.000000 9 C 3.723473 3.973113 1.370352 0.000000 10 H 4.527024 4.572051 2.133672 1.079982 0.000000 11 H 4.129061 4.603910 2.140673 1.081227 1.835328 12 H 2.604755 2.325821 1.082266 2.102676 2.421937 13 H 3.390197 4.288811 2.768919 2.829187 3.885698 14 H 3.856199 4.940608 4.667092 5.112322 6.177384 15 H 3.390963 4.284467 5.358610 6.271320 7.272375 16 H 2.145678 2.466360 4.608231 5.835569 6.643564 17 H 4.977343 5.256470 2.759152 2.045964 2.295613 18 B 3.983153 4.186749 1.948924 1.906242 2.389535 19 H 3.749538 4.163168 2.384202 2.667432 3.417181 20 H 4.368257 4.279851 2.448843 2.603888 2.696313 11 12 13 14 15 11 H 0.000000 12 H 3.067913 0.000000 13 H 2.290475 3.821134 0.000000 14 H 4.628314 5.544850 2.454045 0.000000 15 H 6.139471 5.869713 4.280444 2.479427 0.000000 16 H 6.124096 4.655018 4.946677 4.287240 2.480163 17 H 2.283482 3.331798 3.417396 5.801727 7.271908 18 B 2.494594 2.404163 3.180943 5.382913 6.506829 19 H 2.958480 2.993057 2.701709 4.627580 5.801665 20 H 3.443619 2.358859 4.298499 6.388354 7.222862 16 17 18 19 20 16 H 0.000000 17 H 7.050912 0.000000 18 B 6.038972 1.211647 0.000000 19 H 5.611289 1.960023 1.190796 0.000000 20 H 6.383013 1.987633 1.193317 2.068427 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9020589 1.0648135 0.9298323 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.7737852323 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.36D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000053 0.000119 -0.000051 Rot= 1.000000 0.000025 -0.000005 -0.000035 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.371506912 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21059624D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.44D-02 4.40D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.62D-04 3.80D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.04D-06 1.29D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-09 5.34D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.38D-12 2.00D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.07D-15 7.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 344 with 63 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 -0.000339772 0.000201100 0.000058458 2 6 -0.000120821 0.000154892 0.000058815 3 6 -0.000101207 0.000136312 0.000086477 4 6 -0.000159202 -0.000418546 0.000074339 5 6 -0.000413276 -0.000840542 0.000045965 6 6 -0.000406298 -0.000052595 0.000007182 7 1 -0.000031186 0.000000102 0.000000987 8 6 -0.000929546 -0.002362836 0.000024554 9 6 -0.000602647 -0.000422843 -0.000600977 10 1 0.000012356 0.000177289 -0.000077184 11 1 0.000046915 -0.000000410 -0.000053392 12 1 -0.000040383 0.000055978 0.000017236 13 1 -0.000003564 -0.000054911 -0.000011546 14 1 -0.000011198 0.000035773 0.000006563 15 1 -0.000006628 0.000024478 0.000011005 16 1 -0.000034192 0.000037517 0.000015982 17 1 0.000203279 0.000547499 0.000264002 18 5 0.003076294 0.002673416 0.000494158 19 1 -0.000237481 0.000138007 -0.000346606 20 1 0.000098558 -0.000029683 -0.000076019 ------------------------------------------------------------------- Cartesian Forces: Max 0.003076294 RMS 0.000663027 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000123( 1) 3 C 2 0.000667( 2) 1 0.002552( 20) 4 C 3 0.000864( 3) 2 0.003693( 21) 1 -0.002461( 38) 0 5 C 4 0.000227( 4) 3 0.002812( 22) 2 -0.000728( 39) 0 6 C 1 -0.000246( 5) 2 0.000833( 23) 3 -0.002622( 40) 0 7 H 6 -0.000001( 6) 1 -0.000064( 24) 2 -0.000000( 41) 0 8 C 5 0.001512( 7) 6 0.000458( 25) 1 0.002547( 42) 0 9 C 8 -0.000564( 8) 5 0.001223( 26) 6 -0.000097( 43) 0 10 H 9 -0.000008( 9) 8 -0.000184( 27) 5 0.000303( 44) 0 11 H 9 -0.000046( 10) 8 0.000111( 28) 5 0.000004( 45) 0 12 H 8 -0.000012( 11) 5 -0.000090( 29) 6 0.000102( 46) 0 13 H 4 -0.000010( 12) 5 -0.000016( 30) 6 -0.000097( 47) 0 14 H 3 0.000007( 13) 4 0.000023( 31) 5 0.000064( 48) 0 15 H 2 0.000011( 14) 1 0.000012( 32) 6 -0.000043( 49) 0 16 H 1 0.000022( 15) 2 -0.000064( 33) 3 0.000066( 50) 0 17 H 9 0.000602( 16) 2 -0.000700( 34) 3 0.000162( 51) 0 18 B 8 0.004012( 17) 2 0.001930( 35) 3 -0.000631( 52) 0 19 H 18 -0.000079( 18) 1 -0.000453( 36) 2 -0.000967( 53) 0 20 H 18 0.000083( 19) 19 0.000178( 37) 1 0.000106( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004011695 RMS 0.001192726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt236 Step number 1 out of a maximum of 20 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.05696 # OF POINTS ALONG THE PATH = 236 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352772 -0.067143 -0.257038 2 6 0 -2.348513 -0.068405 1.131922 3 6 0 -1.134227 -0.067037 1.816559 4 6 0 0.063646 -0.075448 1.118771 5 6 0 0.071190 -0.090145 -0.280288 6 6 0 -1.150687 -0.072103 -0.956185 7 1 0 -1.159192 -0.071169 -2.040567 8 6 0 1.306738 -0.188601 -1.081727 9 6 0 2.510443 -0.672650 -0.642395 10 1 0 3.264846 -0.992425 -1.345940 11 1 0 2.646925 -0.989258 0.382384 12 1 0 1.163774 -0.096833 -2.150617 13 1 0 0.997899 -0.050835 1.666283 14 1 0 -1.123725 -0.053790 2.899951 15 1 0 -3.282540 -0.062228 1.680672 16 1 0 -3.290611 -0.059647 -0.799420 17 1 0 3.663800 0.972267 -0.215094 18 5 0 2.613102 1.230717 -0.759480 19 1 0 1.922968 1.854596 -0.016092 20 1 0 2.778265 1.602300 -1.881428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388967 0.000000 3 C 2.405131 1.393995 0.000000 4 C 2.780646 2.412206 1.386319 0.000000 5 C 2.424183 2.801745 2.418746 1.399157 0.000000 6 C 1.390625 2.407278 2.772797 2.404176 1.396477 7 H 2.146072 3.388094 3.857209 3.387738 2.147739 8 C 3.753249 4.274992 3.791194 2.529876 1.476000 9 C 4.915892 5.207952 4.438112 3.073299 2.533848 10 H 5.796506 6.205112 5.496325 4.142864 3.485564 11 H 5.124073 5.134606 4.147826 2.837366 2.807480 12 H 3.994073 4.807498 4.584778 3.449586 2.166083 13 H 3.863473 3.388853 2.137477 1.083145 2.156263 14 H 3.387818 2.150871 1.083524 2.140776 3.397508 15 H 2.149235 1.083315 2.152612 3.393062 3.885055 16 H 1.083411 2.148885 3.390191 3.864034 3.401785 17 H 6.105838 6.248628 5.313081 3.979699 3.746973 18 B 5.157207 5.466511 4.728913 3.425437 2.904413 19 H 4.693941 4.823009 4.049410 2.910337 2.698314 20 H 5.635000 6.177005 5.636434 4.380090 3.571593 6 7 8 9 10 6 C 0.000000 7 H 1.084416 0.000000 8 C 2.463387 2.648391 0.000000 9 C 3.723304 3.972767 1.369752 0.000000 10 H 4.527233 4.572016 2.133102 1.079980 0.000000 11 H 4.129745 4.604357 2.140274 1.081221 1.835467 12 H 2.604614 2.325712 1.082307 2.102336 2.421589 13 H 3.390312 4.288845 2.768740 2.829211 3.885759 14 H 3.856273 4.940676 4.666807 5.112570 6.178040 15 H 3.390856 4.284426 5.358012 6.271196 7.272820 16 H 2.145695 2.466481 4.607814 5.835465 6.644003 17 H 4.981888 5.261402 2.766659 2.053915 2.301736 18 B 3.987749 4.191216 1.955733 1.909726 2.389783 19 H 3.747439 4.160141 2.385366 2.669148 3.416820 20 H 4.369939 4.281284 2.451987 2.604291 2.693716 11 12 13 14 15 11 H 0.000000 12 H 3.067940 0.000000 13 H 2.290922 3.820780 0.000000 14 H 4.629368 5.544614 2.454228 0.000000 15 H 6.140317 5.869385 4.280479 2.479354 0.000000 16 H 6.124963 4.654961 4.946827 4.287281 2.480107 17 H 2.288797 3.337567 3.419553 5.803162 7.274321 18 B 2.496655 2.407946 3.183643 5.385654 6.510349 19 H 2.961486 2.990092 2.704959 4.628993 5.800908 20 H 3.443584 2.359258 4.299862 6.389816 7.224443 16 17 18 19 20 16 H 0.000000 17 H 7.054794 0.000000 18 B 6.043217 1.211246 0.000000 19 H 5.608863 1.961785 1.190855 0.000000 20 H 6.384675 1.989417 1.193365 2.067526 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8985617 1.0641459 0.9294647 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.6945910207 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.36D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000049 0.000115 -0.000049 Rot= 1.000000 0.000025 -0.000004 -0.000033 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.371572664 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21165699D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.16D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.44D-02 4.39D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.62D-04 3.80D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.04D-06 1.29D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-09 5.36D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.39D-12 2.00D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.08D-15 7.68D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 344 with 63 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 -0.000341278 0.000205398 0.000067252 2 6 -0.000129891 0.000171726 0.000068961 3 6 -0.000107452 0.000129850 0.000085331 4 6 -0.000164204 -0.000443672 0.000066039 5 6 -0.000403215 -0.000851853 0.000038633 6 6 -0.000407245 -0.000076130 0.000012979 7 1 -0.000032198 -0.000001899 0.000001440 8 6 -0.000877390 -0.002228379 0.000019955 9 6 -0.000545005 -0.000377633 -0.000567689 10 1 0.000012310 0.000168837 -0.000073446 11 1 0.000045564 -0.000002120 -0.000051475 12 1 -0.000038175 0.000049968 0.000016250 13 1 -0.000004433 -0.000057764 -0.000011256 14 1 -0.000010871 0.000035321 0.000006486 15 1 -0.000007316 0.000027877 0.000011946 16 1 -0.000034176 0.000038902 0.000016412 17 1 0.000182805 0.000504548 0.000264001 18 5 0.002956201 0.002596780 0.000438985 19 1 -0.000217846 0.000140792 -0.000338902 20 1 0.000123817 -0.000030548 -0.000071902 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956201 RMS 0.000636746 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000129( 1) 3 C 2 0.000663( 2) 1 0.002558( 20) 4 C 3 0.000874( 3) 2 0.003716( 21) 1 -0.002321( 38) 0 5 C 4 0.000227( 4) 3 0.002847( 22) 2 -0.000627( 39) 0 6 C 1 -0.000232( 5) 2 0.000855( 23) 3 -0.002555( 40) 0 7 H 6 -0.000001( 6) 1 -0.000066( 24) 2 -0.000004( 41) 0 8 C 5 0.001530( 7) 6 0.000521( 25) 1 0.002590( 42) 0 9 C 8 -0.000517( 8) 5 0.001154( 26) 6 -0.000138( 43) 0 10 H 9 -0.000007( 9) 8 -0.000175( 27) 5 0.000289( 44) 0 11 H 9 -0.000044( 10) 8 0.000108( 28) 5 0.000006( 45) 0 12 H 8 -0.000011( 11) 5 -0.000085( 29) 6 0.000091( 46) 0 13 H 4 -0.000011( 12) 5 -0.000014( 30) 6 -0.000102( 47) 0 14 H 3 0.000007( 13) 4 0.000022( 31) 5 0.000063( 48) 0 15 H 2 0.000012( 14) 1 0.000013( 32) 6 -0.000049( 49) 0 16 H 1 0.000021( 15) 2 -0.000064( 33) 3 0.000069( 50) 0 17 H 9 0.000556( 16) 2 -0.000687( 34) 3 0.000200( 51) 0 18 B 8 0.003898( 17) 2 0.001983( 35) 3 -0.000680( 52) 0 19 H 18 -0.000080( 18) 1 -0.000432( 36) 2 -0.000959( 53) 0 20 H 18 0.000086( 19) 19 0.000195( 37) 1 0.000152( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003897690 RMS 0.001182611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt237 Step number 1 out of a maximum of 20 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.09610 # OF POINTS ALONG THE PATH = 237 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353138 -0.066920 -0.256961 2 6 0 -2.348657 -0.068211 1.132001 3 6 0 -1.134346 -0.066902 1.816650 4 6 0 0.063468 -0.075937 1.118838 5 6 0 0.070764 -0.091062 -0.280250 6 6 0 -1.151124 -0.072198 -0.956168 7 1 0 -1.159609 -0.071206 -2.040546 8 6 0 1.305828 -0.190920 -1.081705 9 6 0 2.509883 -0.673029 -0.642986 10 1 0 3.265020 -0.990323 -1.346866 11 1 0 2.647499 -0.989293 0.381742 12 1 0 1.163301 -0.096219 -2.150441 13 1 0 0.997837 -0.051590 1.666141 14 1 0 -1.123861 -0.053343 2.900033 15 1 0 -3.282638 -0.061849 1.680830 16 1 0 -3.291047 -0.059143 -0.799209 17 1 0 3.666027 0.978455 -0.211711 18 5 0 2.616493 1.233697 -0.759002 19 1 0 1.920233 1.856463 -0.020316 20 1 0 2.779988 1.601914 -1.882349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388970 0.000000 3 C 2.405269 1.394023 0.000000 4 C 2.780807 2.412173 1.386283 0.000000 5 C 2.424134 2.801531 2.418649 1.399189 0.000000 6 C 1.390595 2.407187 2.772874 2.404349 1.396507 7 H 2.146091 3.388052 3.857281 3.387867 2.147755 8 C 3.752814 4.274438 3.790817 2.529638 1.475698 9 C 4.915827 5.207859 4.438198 3.073352 2.533686 10 H 5.796919 6.205517 5.496814 4.143155 3.485629 11 H 5.124947 5.135451 4.148748 2.838088 2.807956 12 H 3.993929 4.807188 4.584523 3.449381 2.165936 13 H 3.863624 3.388895 2.137543 1.083134 2.156261 14 H 3.387908 2.150880 1.083519 2.140775 3.397463 15 H 2.149193 1.083316 2.152588 3.393001 3.884841 16 H 1.083405 2.148895 3.390301 3.864189 3.401780 17 H 6.109436 6.251200 5.315130 3.982529 3.751598 18 B 5.161480 5.470244 4.732265 3.429192 2.909455 19 H 4.692239 4.822409 4.050213 2.911945 2.698325 20 H 5.637010 6.178886 5.638222 4.381985 3.573903 6 7 8 9 10 6 C 0.000000 7 H 1.084412 0.000000 8 C 2.463020 2.648035 0.000000 9 C 3.723178 3.972472 1.369179 0.000000 10 H 4.527464 4.572014 2.132554 1.079979 0.000000 11 H 4.130448 4.604827 2.139896 1.081216 1.835598 12 H 2.604501 2.325642 1.082350 2.102003 2.421236 13 H 3.390422 4.288879 2.768561 2.829229 3.885814 14 H 3.856344 4.940741 4.666536 5.112836 6.178702 15 H 3.390755 4.284388 5.357451 6.271121 7.273296 16 H 2.145711 2.466595 4.607432 5.835414 6.644475 17 H 4.986285 5.266231 2.773962 2.061569 2.307697 18 B 3.992389 4.195720 1.962527 1.913225 2.390070 19 H 3.745502 4.157242 2.386592 2.670906 3.416486 20 H 4.371968 4.283081 2.455287 2.604677 2.691038 11 12 13 14 15 11 H 0.000000 12 H 3.067960 0.000000 13 H 2.291364 3.820428 0.000000 14 H 4.630437 5.544388 2.454404 0.000000 15 H 6.141197 5.869088 4.280513 2.479284 0.000000 16 H 6.125859 4.654935 4.946972 4.287321 2.480054 17 H 2.293822 3.343238 3.421485 5.804360 7.276531 18 B 2.498788 2.411752 3.186428 5.388438 6.513906 19 H 2.964607 2.987198 2.708435 4.630584 5.800318 20 H 3.443547 2.359916 4.301386 6.391486 7.226326 16 17 18 19 20 16 H 0.000000 17 H 7.058516 0.000000 18 B 6.047485 1.210867 0.000000 19 H 5.606573 1.963499 1.190913 0.000000 20 H 6.386687 1.991180 1.193408 2.066674 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8950632 1.0634579 0.9290829 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.6139364736 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.37D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000045 0.000111 -0.000047 Rot= 1.000000 0.000024 -0.000003 -0.000031 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.371635649 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21257001D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.45D-02 4.39D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.63D-04 3.80D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.04D-06 1.28D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-09 5.39D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.39D-12 2.01D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.08D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 344 with 63 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 -0.000341147 0.000208677 0.000075633 2 6 -0.000138075 0.000188920 0.000078532 3 6 -0.000112884 0.000122097 0.000083920 4 6 -0.000168424 -0.000467598 0.000057865 5 6 -0.000392068 -0.000858479 0.000031542 6 6 -0.000406289 -0.000099376 0.000018518 7 1 -0.000033039 -0.000003952 0.000001872 8 6 -0.000824395 -0.002092442 0.000015789 9 6 -0.000491077 -0.000333971 -0.000534631 10 1 0.000012399 0.000160704 -0.000069533 11 1 0.000044002 -0.000003407 -0.000049414 12 1 -0.000035813 0.000044959 0.000015281 13 1 -0.000005256 -0.000060485 -0.000010936 14 1 -0.000010481 0.000034593 0.000006386 15 1 -0.000007945 0.000031385 0.000012807 16 1 -0.000033994 0.000040099 0.000016765 17 1 0.000162989 0.000464324 0.000263854 18 5 0.002834518 0.002512688 0.000385566 19 1 -0.000199898 0.000142976 -0.000331780 20 1 0.000146878 -0.000031714 -0.000068037 ------------------------------------------------------------------- Cartesian Forces: Max 0.002834518 RMS 0.000610066 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000135( 1) 3 C 2 0.000655( 2) 1 0.002551( 20) 4 C 3 0.000880( 3) 2 0.003720( 21) 1 -0.002167( 38) 0 5 C 4 0.000227( 4) 3 0.002866( 22) 2 -0.000520( 39) 0 6 C 1 -0.000216( 5) 2 0.000872( 23) 3 -0.002480( 40) 0 7 H 6 -0.000002( 6) 1 -0.000068( 24) 2 -0.000007( 41) 0 8 C 5 0.001540( 7) 6 0.000580( 25) 1 0.002625( 42) 0 9 C 8 -0.000474( 8) 5 0.001082( 26) 6 -0.000183( 43) 0 10 H 9 -0.000007( 9) 8 -0.000165( 27) 5 0.000275( 44) 0 11 H 9 -0.000042( 10) 8 0.000105( 28) 5 0.000008( 45) 0 12 H 8 -0.000011( 11) 5 -0.000079( 29) 6 0.000082( 46) 0 13 H 4 -0.000012( 12) 5 -0.000013( 30) 6 -0.000107( 47) 0 14 H 3 0.000007( 13) 4 0.000021( 31) 5 0.000062( 48) 0 15 H 2 0.000013( 14) 1 0.000014( 32) 6 -0.000055( 49) 0 16 H 1 0.000021( 15) 2 -0.000065( 33) 3 0.000071( 50) 0 17 H 9 0.000513( 16) 2 -0.000677( 34) 3 0.000235( 51) 0 18 B 8 0.003774( 17) 2 0.002033( 35) 3 -0.000722( 52) 0 19 H 18 -0.000081( 18) 1 -0.000413( 36) 2 -0.000952( 53) 0 20 H 18 0.000088( 19) 19 0.000211( 37) 1 0.000193( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003774329 RMS 0.001169014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt238 Step number 1 out of a maximum of 20 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.13525 # OF POINTS ALONG THE PATH = 238 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353520 -0.066685 -0.256871 2 6 0 -2.348816 -0.067990 1.132094 3 6 0 -1.134475 -0.066770 1.816743 4 6 0 0.063277 -0.076474 1.118898 5 6 0 0.070331 -0.092026 -0.280218 6 6 0 -1.151578 -0.072322 -0.956144 7 1 0 -1.160055 -0.071272 -2.040518 8 6 0 1.304937 -0.193191 -1.081686 9 6 0 2.509357 -0.673378 -0.643567 10 1 0 3.265204 -0.988232 -1.347780 11 1 0 2.648076 -0.989345 0.381100 12 1 0 1.162838 -0.095638 -2.150269 13 1 0 0.997762 -0.052415 1.665997 14 1 0 -1.123998 -0.052887 2.900118 15 1 0 -3.282748 -0.061406 1.681006 16 1 0 -3.291499 -0.058600 -0.798983 17 1 0 3.668097 0.984403 -0.208178 18 5 0 2.619887 1.236705 -0.758567 19 1 0 1.917603 1.858440 -0.024640 20 1 0 2.782082 1.601491 -1.883261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388974 0.000000 3 C 2.405400 1.394049 0.000000 4 C 2.780961 2.412144 1.386251 0.000000 5 C 2.424096 2.801335 2.418562 1.399221 0.000000 6 C 1.390567 2.407101 2.772946 2.404515 1.396541 7 H 2.146107 3.388013 3.857349 3.387990 2.147774 8 C 3.752416 4.273922 3.790462 2.529410 1.475410 9 C 4.915809 5.207813 4.438312 3.073416 2.533543 10 H 5.797360 6.205953 5.497315 4.143446 3.485697 11 H 5.125843 5.136323 4.149687 2.838814 2.808432 12 H 3.993816 4.806911 4.584285 3.449182 2.165796 13 H 3.863770 3.388935 2.137607 1.083124 2.156259 14 H 3.387993 2.150887 1.083514 2.140776 3.397425 15 H 2.149154 1.083317 2.152564 3.392945 3.884647 16 H 1.083400 2.148906 3.390405 3.864338 3.401784 17 H 6.112857 6.253567 5.316951 3.985137 3.756036 18 B 5.165781 5.474015 4.735663 3.433012 2.914546 19 H 4.690685 4.821981 4.051210 2.913777 2.698527 20 H 5.639358 6.181072 5.640261 4.384111 3.576498 6 7 8 9 10 6 C 0.000000 7 H 1.084408 0.000000 8 C 2.462689 2.647717 0.000000 9 C 3.723093 3.972227 1.368633 0.000000 10 H 4.527719 4.572048 2.132028 1.079979 0.000000 11 H 4.131165 4.605317 2.139539 1.081212 1.835722 12 H 2.604420 2.325612 1.082394 2.101677 2.420879 13 H 3.390529 4.288914 2.768382 2.829241 3.885859 14 H 3.856410 4.940802 4.666281 5.113119 6.179369 15 H 3.390659 4.284351 5.356929 6.271095 7.273805 16 H 2.145728 2.466703 4.607088 5.835412 6.644979 17 H 4.990530 5.270955 2.781056 2.068932 2.313504 18 B 3.997066 4.200257 1.969290 1.916731 2.390386 19 H 3.743717 4.154459 2.387865 2.672704 3.416177 20 H 4.374344 4.285243 2.458733 2.605043 2.688273 11 12 13 14 15 11 H 0.000000 12 H 3.067975 0.000000 13 H 2.291797 3.820079 0.000000 14 H 4.631517 5.544173 2.454571 0.000000 15 H 6.142109 5.868823 4.280546 2.479215 0.000000 16 H 6.126780 4.654940 4.947113 4.287358 2.480006 17 H 2.298558 3.348810 3.423187 5.805312 7.278529 18 B 2.500986 2.415567 3.189299 5.391261 6.517493 19 H 2.967843 2.984357 2.712144 4.632356 5.799887 20 H 3.443504 2.360824 4.303073 6.393368 7.228513 16 17 18 19 20 16 H 0.000000 17 H 7.062073 0.000000 18 B 6.051771 1.210507 0.000000 19 H 5.604408 1.965161 1.190969 0.000000 20 H 6.389049 1.992918 1.193446 2.065871 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8915734 1.0627509 0.9286874 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5320104778 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.37D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000041 0.000108 -0.000045 Rot= 1.000000 0.000024 -0.000002 -0.000028 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.371695920 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21334551D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.45D-02 4.39D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.63D-04 3.80D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.04D-06 1.28D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-09 5.42D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.39D-12 2.01D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.09D-15 7.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 344 with 63 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 -0.000339395 0.000210947 0.000083457 2 6 -0.000145211 0.000206254 0.000087387 3 6 -0.000117418 0.000113152 0.000082297 4 6 -0.000171779 -0.000490051 0.000049964 5 6 -0.000380017 -0.000860541 0.000024813 6 6 -0.000403494 -0.000121986 0.000023725 7 1 -0.000033694 -0.000006028 0.000002277 8 6 -0.000771330 -0.001956491 0.000012078 9 6 -0.000441036 -0.000292105 -0.000502039 10 1 0.000012593 0.000152931 -0.000065504 11 1 0.000042237 -0.000004346 -0.000047249 12 1 -0.000033347 0.000040918 0.000014348 13 1 -0.000006018 -0.000063051 -0.000010589 14 1 -0.000010036 0.000033599 0.000006269 15 1 -0.000008503 0.000034949 0.000013573 16 1 -0.000033652 0.000041093 0.000017036 17 1 0.000143879 0.000426983 0.000263599 18 5 0.002712209 0.002422434 0.000334288 19 1 -0.000183701 0.000144548 -0.000325317 20 1 0.000167714 -0.000033210 -0.000064412 ------------------------------------------------------------------- Cartesian Forces: Max 0.002712209 RMS 0.000583245 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000140( 1) 3 C 2 0.000645( 2) 1 0.002530( 20) 4 C 3 0.000880( 3) 2 0.003703( 21) 1 -0.002002( 38) 0 5 C 4 0.000226( 4) 3 0.002870( 22) 2 -0.000409( 39) 0 6 C 1 -0.000200( 5) 2 0.000884( 23) 3 -0.002398( 40) 0 7 H 6 -0.000002( 6) 1 -0.000069( 24) 2 -0.000011( 41) 0 8 C 5 0.001543( 7) 6 0.000634( 25) 1 0.002653( 42) 0 9 C 8 -0.000434( 8) 5 0.001008( 26) 6 -0.000229( 43) 0 10 H 9 -0.000006( 9) 8 -0.000155( 27) 5 0.000262( 44) 0 11 H 9 -0.000039( 10) 8 0.000101( 28) 5 0.000010( 45) 0 12 H 8 -0.000010( 11) 5 -0.000074( 29) 6 0.000074( 46) 0 13 H 4 -0.000012( 12) 5 -0.000011( 30) 6 -0.000111( 47) 0 14 H 3 0.000006( 13) 4 0.000021( 31) 5 0.000060( 48) 0 15 H 2 0.000014( 14) 1 0.000015( 32) 6 -0.000062( 49) 0 16 H 1 0.000021( 15) 2 -0.000065( 33) 3 0.000072( 50) 0 17 H 9 0.000472( 16) 2 -0.000668( 34) 3 0.000266( 51) 0 18 B 8 0.003643( 17) 2 0.002080( 35) 3 -0.000757( 52) 0 19 H 18 -0.000082( 18) 1 -0.000396( 36) 2 -0.000946( 53) 0 20 H 18 0.000089( 19) 19 0.000227( 37) 1 0.000231( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003703500 RMS 0.001152137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt239 Step number 1 out of a maximum of 20 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.17440 # OF POINTS ALONG THE PATH = 239 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353916 -0.066437 -0.256769 2 6 0 -2.348990 -0.067737 1.132201 3 6 0 -1.134615 -0.066643 1.816839 4 6 0 0.063074 -0.077061 1.118953 5 6 0 0.069893 -0.093033 -0.280193 6 6 0 -1.152049 -0.072478 -0.956114 7 1 0 -1.160529 -0.071370 -2.040484 8 6 0 1.304066 -0.195408 -1.081671 9 6 0 2.508863 -0.673695 -0.644137 10 1 0 3.265400 -0.986150 -1.348679 11 1 0 2.648653 -0.989410 0.380459 12 1 0 1.162390 -0.095080 -2.150100 13 1 0 0.997673 -0.053312 1.665852 14 1 0 -1.124135 -0.052427 2.900205 15 1 0 -3.282870 -0.060893 1.681201 16 1 0 -3.291966 -0.058021 -0.798744 17 1 0 3.670001 0.990122 -0.204485 18 5 0 2.623281 1.239732 -0.758176 19 1 0 1.915065 1.860525 -0.029077 20 1 0 2.784549 1.601025 -1.884166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388980 0.000000 3 C 2.405524 1.394072 0.000000 4 C 2.781108 2.412119 1.386222 0.000000 5 C 2.424068 2.801160 2.418487 1.399253 0.000000 6 C 1.390541 2.407021 2.773013 2.404671 1.396579 7 H 2.146121 3.387976 3.857412 3.388108 2.147797 8 C 3.752056 4.273447 3.790132 2.529192 1.475137 9 C 4.915835 5.207812 4.438451 3.073490 2.533416 10 H 5.797831 6.206418 5.497829 4.143735 3.485768 11 H 5.126757 5.137221 4.150639 2.839537 2.808906 12 H 3.993736 4.806666 4.584064 3.448989 2.165665 13 H 3.863909 3.388974 2.137669 1.083115 2.156257 14 H 3.388074 2.150893 1.083510 2.140778 3.397393 15 H 2.149120 1.083319 2.152541 3.392894 3.884472 16 H 1.083395 2.148918 3.390503 3.864481 3.401796 17 H 6.116096 6.255721 5.318537 3.987517 3.760284 18 B 5.170103 5.477817 4.739102 3.436890 2.919678 19 H 4.689267 4.821714 4.052398 2.915833 2.698909 20 H 5.642044 6.183564 5.642552 4.386470 3.579374 6 7 8 9 10 6 C 0.000000 7 H 1.084404 0.000000 8 C 2.462392 2.647439 0.000000 9 C 3.723046 3.972029 1.368112 0.000000 10 H 4.527997 4.572118 2.131525 1.079979 0.000000 11 H 4.131891 4.605825 2.139200 1.081209 1.835839 12 H 2.604370 2.325625 1.082441 2.101359 2.420523 13 H 3.390631 4.288949 2.768203 2.829243 3.885893 14 H 3.856471 4.940859 4.666041 5.113415 6.180038 15 H 3.390569 4.284317 5.356448 6.271116 7.274346 16 H 2.145744 2.466803 4.606781 5.835458 6.645517 17 H 4.994620 5.275574 2.787936 2.076011 2.319167 18 B 4.001773 4.204821 1.976007 1.920234 2.390725 19 H 3.742070 4.151777 2.389170 2.674540 3.415891 20 H 4.377064 4.287771 2.462315 2.605384 2.685413 11 12 13 14 15 11 H 0.000000 12 H 3.067985 0.000000 13 H 2.292215 3.819734 0.000000 14 H 4.632601 5.543969 2.454730 0.000000 15 H 6.143049 5.868592 4.280578 2.479149 0.000000 16 H 6.127720 4.654978 4.947248 4.287393 2.479963 17 H 2.303010 3.354280 3.424653 5.806009 7.280307 18 B 2.503239 2.419376 3.192252 5.394121 6.521104 19 H 2.971195 2.981552 2.716093 4.634308 5.799606 20 H 3.443449 2.361968 4.304925 6.395460 7.231001 16 17 18 19 20 16 H 0.000000 17 H 7.065460 0.000000 18 B 6.056067 1.210166 0.000000 19 H 5.602355 1.966766 1.191024 0.000000 20 H 6.391760 1.994632 1.193480 2.065114 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8881025 1.0620262 0.9282789 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4490252335 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.37D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000037 0.000105 -0.000043 Rot= 1.000000 0.000023 -0.000002 -0.000027 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.371753549 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21399370D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.45D-02 4.38D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.64D-04 3.80D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.04D-06 1.28D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-09 5.44D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.40D-12 2.04D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.09D-15 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 344 with 63 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 -0.000336067 0.000212241 0.000090596 2 6 -0.000151162 0.000223481 0.000095401 3 6 -0.000120989 0.000103144 0.000080511 4 6 -0.000174203 -0.000510783 0.000042470 5 6 -0.000367246 -0.000858248 0.000018555 6 6 -0.000398949 -0.000143623 0.000028535 7 1 -0.000034156 -0.000008098 0.000002651 8 6 -0.000718884 -0.001821868 0.000008838 9 6 -0.000394964 -0.000252236 -0.000470123 10 1 0.000012861 0.000145546 -0.000061415 11 1 0.000040288 -0.000005007 -0.000045019 12 1 -0.000030824 0.000037785 0.000013467 13 1 -0.000006706 -0.000065437 -0.000010217 14 1 -0.000009546 0.000032350 0.000006139 15 1 -0.000008978 0.000038514 0.000014235 16 1 -0.000033160 0.000041878 0.000017224 17 1 0.000125498 0.000392593 0.000263269 18 5 0.002590103 0.002327301 0.000285456 19 1 -0.000169268 0.000145512 -0.000319566 20 1 0.000186353 -0.000035045 -0.000061006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002590103 RMS 0.000556513 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000144( 1) 3 C 2 0.000632( 2) 1 0.002497( 20) 4 C 3 0.000876( 3) 2 0.003668( 21) 1 -0.001828( 38) 0 5 C 4 0.000224( 4) 3 0.002859( 22) 2 -0.000296( 39) 0 6 C 1 -0.000183( 5) 2 0.000893( 23) 3 -0.002310( 40) 0 7 H 6 -0.000002( 6) 1 -0.000070( 24) 2 -0.000015( 41) 0 8 C 5 0.001539( 7) 6 0.000684( 25) 1 0.002673( 42) 0 9 C 8 -0.000398( 8) 5 0.000932( 26) 6 -0.000276( 43) 0 10 H 9 -0.000006( 9) 8 -0.000145( 27) 5 0.000250( 44) 0 11 H 9 -0.000037( 10) 8 0.000097( 28) 5 0.000010( 45) 0 12 H 8 -0.000009( 11) 5 -0.000068( 29) 6 0.000069( 46) 0 13 H 4 -0.000013( 12) 5 -0.000010( 30) 6 -0.000115( 47) 0 14 H 3 0.000006( 13) 4 0.000020( 31) 5 0.000058( 48) 0 15 H 2 0.000015( 14) 1 0.000016( 32) 6 -0.000068( 49) 0 16 H 1 0.000020( 15) 2 -0.000065( 33) 3 0.000074( 50) 0 17 H 9 0.000435( 16) 2 -0.000662( 34) 3 0.000294( 51) 0 18 B 8 0.003506( 17) 2 0.002123( 35) 3 -0.000785( 52) 0 19 H 18 -0.000083( 18) 1 -0.000382( 36) 2 -0.000940( 53) 0 20 H 18 0.000091( 19) 19 0.000242( 37) 1 0.000264( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003667880 RMS 0.001132217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt240 Step number 1 out of a maximum of 20 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.21354 # OF POINTS ALONG THE PATH = 240 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354325 -0.066176 -0.256654 2 6 0 -2.349179 -0.067453 1.132323 3 6 0 -1.134765 -0.066523 1.816937 4 6 0 0.062859 -0.077700 1.119000 5 6 0 0.069451 -0.094082 -0.280174 6 6 0 -1.152535 -0.072667 -0.956076 7 1 0 -1.161030 -0.071503 -2.040442 8 6 0 1.303218 -0.197563 -1.081659 9 6 0 2.508401 -0.673979 -0.644695 10 1 0 3.265608 -0.984078 -1.349560 11 1 0 2.649228 -0.989486 0.379820 12 1 0 1.161958 -0.094536 -2.149935 13 1 0 0.997571 -0.054284 1.665706 14 1 0 -1.124271 -0.051964 2.900294 15 1 0 -3.283005 -0.060304 1.681413 16 1 0 -3.292446 -0.057405 -0.798491 17 1 0 3.671733 0.995624 -0.200624 18 5 0 2.626669 1.242771 -0.757830 19 1 0 1.912607 1.862717 -0.033641 20 1 0 2.787386 1.600508 -1.885064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388987 0.000000 3 C 2.405641 1.394094 0.000000 4 C 2.781248 2.412097 1.386198 0.000000 5 C 2.424051 2.801004 2.418422 1.399285 0.000000 6 C 1.390516 2.406947 2.773076 2.404818 1.396622 7 H 2.146132 3.387942 3.857471 3.388218 2.147822 8 C 3.751736 4.273014 3.789827 2.528984 1.474879 9 C 4.915903 5.207854 4.438613 3.073571 2.533304 10 H 5.798331 6.206913 5.498353 4.144021 3.485842 11 H 5.127684 5.138139 4.151598 2.840254 2.809375 12 H 3.993691 4.806457 4.583862 3.448803 2.165544 13 H 3.864042 3.389012 2.137727 1.083107 2.156255 14 H 3.388149 2.150897 1.083506 2.140782 3.397369 15 H 2.149089 1.083320 2.152519 3.392848 3.884318 16 H 1.083390 2.148930 3.390595 3.864616 3.401816 17 H 6.119145 6.257656 5.319880 3.989662 3.764335 18 B 5.174439 5.481644 4.742579 3.440822 2.924841 19 H 4.687971 4.821601 4.053773 2.918110 2.699456 20 H 5.645065 6.186357 5.645093 4.389058 3.582524 6 7 8 9 10 6 C 0.000000 7 H 1.084400 0.000000 8 C 2.462132 2.647202 0.000000 9 C 3.723034 3.971878 1.367617 0.000000 10 H 4.528298 4.572225 2.131044 1.079981 0.000000 11 H 4.132623 4.606347 2.138879 1.081206 1.835949 12 H 2.604353 2.325682 1.082489 2.101049 2.420170 13 H 3.390727 4.288985 2.768025 2.829236 3.885914 14 H 3.856529 4.940911 4.665817 5.113721 6.180706 15 H 3.390487 4.284286 5.356010 6.271184 7.274922 16 H 2.145760 2.466895 4.606512 5.835550 6.646087 17 H 4.998551 5.280084 2.794598 2.082814 2.324696 18 B 4.006502 4.209403 1.982662 1.923725 2.391075 19 H 3.740547 4.149181 2.390491 2.676412 3.415625 20 H 4.380127 4.290659 2.466024 2.605694 2.682451 11 12 13 14 15 11 H 0.000000 12 H 3.067990 0.000000 13 H 2.292613 3.819392 0.000000 14 H 4.633684 5.543777 2.454878 0.000000 15 H 6.144014 5.868398 4.280609 2.479087 0.000000 16 H 6.128677 4.655051 4.947375 4.287426 2.479924 17 H 2.307183 3.359647 3.425877 5.806443 7.281856 18 B 2.505539 2.423164 3.195283 5.397014 6.524734 19 H 2.974663 2.978760 2.720287 4.636443 5.799465 20 H 3.443378 2.363334 4.306941 6.397763 7.233789 16 17 18 19 20 16 H 0.000000 17 H 7.068670 0.000000 18 B 6.060365 1.209843 0.000000 19 H 5.600396 1.968313 1.191078 0.000000 20 H 6.394816 1.996320 1.193508 2.064403 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8846606 1.0612856 0.9278585 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3652143021 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.38D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000034 0.000102 -0.000041 Rot= 1.000000 0.000023 -0.000001 -0.000025 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.371808620 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21452445D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.38D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.64D-04 3.80D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.04D-06 1.27D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-09 5.46D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.40D-12 2.06D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.09D-15 7.74D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 344 with 63 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 -0.000331234 0.000212618 0.000096942 2 6 -0.000155821 0.000240333 0.000102476 3 6 -0.000123556 0.000092228 0.000078615 4 6 -0.000175647 -0.000529569 0.000035496 5 6 -0.000353927 -0.000851884 0.000012861 6 6 -0.000392770 -0.000163973 0.000032899 7 1 -0.000034418 -0.000010125 0.000002990 8 6 -0.000667656 -0.001689766 0.000006076 9 6 -0.000352858 -0.000214522 -0.000439062 10 1 0.000013173 0.000138562 -0.000057318 11 1 0.000038176 -0.000005459 -0.000042758 12 1 -0.000028289 0.000035483 0.000012648 13 1 -0.000007309 -0.000067623 -0.000009824 14 1 -0.000009023 0.000030870 0.000006000 15 1 -0.000009360 0.000042019 0.000014785 16 1 -0.000032528 0.000042452 0.000017328 17 1 0.000107849 0.000361148 0.000262895 18 5 0.002468903 0.002228539 0.000239295 19 1 -0.000156570 0.000145889 -0.000314551 20 1 0.000202868 -0.000037218 -0.000057794 ------------------------------------------------------------------- Cartesian Forces: Max 0.002468903 RMS 0.000530072 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000148( 1) 3 C 2 0.000616( 2) 1 0.002452( 20) 4 C 3 0.000867( 3) 2 0.003613( 21) 1 -0.001649( 38) 0 5 C 4 0.000221( 4) 3 0.002832( 22) 2 -0.000182( 39) 0 6 C 1 -0.000167( 5) 2 0.000897( 23) 3 -0.002217( 40) 0 7 H 6 -0.000003( 6) 1 -0.000071( 24) 2 -0.000018( 41) 0 8 C 5 0.001528( 7) 6 0.000729( 25) 1 0.002684( 42) 0 9 C 8 -0.000366( 8) 5 0.000855( 26) 6 -0.000323( 43) 0 10 H 9 -0.000006( 9) 8 -0.000135( 27) 5 0.000239( 44) 0 11 H 9 -0.000035( 10) 8 0.000092( 28) 5 0.000011( 45) 0 12 H 8 -0.000009( 11) 5 -0.000063( 29) 6 0.000064( 46) 0 13 H 4 -0.000013( 12) 5 -0.000009( 30) 6 -0.000119( 47) 0 14 H 3 0.000006( 13) 4 0.000018( 31) 5 0.000055( 48) 0 15 H 2 0.000016( 14) 1 0.000016( 32) 6 -0.000074( 49) 0 16 H 1 0.000020( 15) 2 -0.000064( 33) 3 0.000075( 50) 0 17 H 9 0.000399( 16) 2 -0.000659( 34) 3 0.000319( 51) 0 18 B 8 0.003364( 17) 2 0.002162( 35) 3 -0.000806( 52) 0 19 H 18 -0.000085( 18) 1 -0.000369( 36) 2 -0.000936( 53) 0 20 H 18 0.000091( 19) 19 0.000256( 37) 1 0.000293( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003613493 RMS 0.001109527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt241 Step number 1 out of a maximum of 20 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.25269 # OF POINTS ALONG THE PATH = 241 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354747 -0.065904 -0.256526 2 6 0 -2.349381 -0.067133 1.132458 3 6 0 -1.134925 -0.066412 1.817036 4 6 0 0.062633 -0.078391 1.119042 5 6 0 0.069006 -0.095170 -0.280160 6 6 0 -1.153035 -0.072890 -0.956031 7 1 0 -1.161558 -0.071673 -2.040394 8 6 0 1.302395 -0.199652 -1.081650 9 6 0 2.507968 -0.674230 -0.645239 10 1 0 3.265831 -0.982011 -1.350419 11 1 0 2.649796 -0.989572 0.379186 12 1 0 1.161545 -0.093997 -2.149773 13 1 0 0.997456 -0.055334 1.665558 14 1 0 -1.124405 -0.051505 2.900384 15 1 0 -3.283151 -0.059635 1.681643 16 1 0 -3.292938 -0.056752 -0.798226 17 1 0 3.673284 1.000923 -0.196585 18 5 0 2.630047 1.245811 -0.757531 19 1 0 1.910214 1.865013 -0.038347 20 1 0 2.790595 1.599930 -1.885957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388995 0.000000 3 C 2.405749 1.394113 0.000000 4 C 2.781379 2.412078 1.386177 0.000000 5 C 2.424045 2.800870 2.418369 1.399317 0.000000 6 C 1.390493 2.406879 2.773134 2.404955 1.396668 7 H 2.146141 3.387911 3.857526 3.388322 2.147850 8 C 3.751454 4.272623 3.789546 2.528785 1.474636 9 C 4.916011 5.207938 4.438796 3.073658 2.533206 10 H 5.798858 6.207438 5.498886 4.144302 3.485919 11 H 5.128620 5.139074 4.152559 2.840958 2.809834 12 H 3.993681 4.806284 4.583679 3.448623 2.165432 13 H 3.864167 3.389049 2.137783 1.083100 2.156253 14 H 3.388220 2.150901 1.083502 2.140786 3.397352 15 H 2.149062 1.083321 2.152499 3.392807 3.884184 16 H 1.083386 2.148942 3.390680 3.864744 3.401843 17 H 6.121999 6.259361 5.320973 3.991565 3.768186 18 B 5.178781 5.485489 4.746087 3.444801 2.930025 19 H 4.686783 4.821630 4.055332 2.920603 2.700155 20 H 5.648415 6.189449 5.647881 4.391874 3.585944 6 7 8 9 10 6 C 0.000000 7 H 1.084397 0.000000 8 C 2.461907 2.647005 0.000000 9 C 3.723056 3.971770 1.367145 0.000000 10 H 4.528622 4.572368 2.130587 1.079983 0.000000 11 H 4.133356 4.606878 2.138575 1.081204 1.836053 12 H 2.604370 2.325784 1.082538 2.100749 2.419825 13 H 3.390819 4.289020 2.767845 2.829216 3.885920 14 H 3.856581 4.940959 4.665608 5.114036 6.181370 15 H 3.390412 4.284257 5.355616 6.271297 7.275530 16 H 2.145775 2.466979 4.606282 5.835683 6.646689 17 H 5.002318 5.284486 2.801042 2.089351 2.330103 18 B 4.011244 4.213997 1.989240 1.927192 2.391429 19 H 3.739131 4.146652 2.391812 2.678317 3.415374 20 H 4.383526 4.293905 2.469847 2.605966 2.679379 11 12 13 14 15 11 H 0.000000 12 H 3.067992 0.000000 13 H 2.292985 3.819054 0.000000 14 H 4.634760 5.543596 2.455016 0.000000 15 H 6.145000 5.868240 4.280639 2.479028 0.000000 16 H 6.129644 4.655157 4.947496 4.287457 2.479890 17 H 2.311085 3.364911 3.426852 5.806604 7.283166 18 B 2.507879 2.426916 3.198390 5.399934 6.528374 19 H 2.978249 2.975961 2.724729 4.638759 5.799454 20 H 3.443286 2.364908 4.309119 6.400275 7.236871 16 17 18 19 20 16 H 0.000000 17 H 7.071697 0.000000 18 B 6.064658 1.209535 0.000000 19 H 5.598516 1.969799 1.191132 0.000000 20 H 6.398213 1.997980 1.193533 2.063735 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8812576 1.0605312 0.9274272 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2808301579 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.38D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000030 0.000100 -0.000039 Rot= 1.000000 0.000022 0.000000 -0.000023 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.371861228 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21494741D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.38D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.64D-04 3.80D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.27D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-09 5.47D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.40D-12 2.09D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.09D-15 7.75D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 344 with 63 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 -0.000324994 0.000212156 0.000102416 2 6 -0.000159120 0.000256534 0.000108542 3 6 -0.000125103 0.000080583 0.000076654 4 6 -0.000176088 -0.000546222 0.000029136 5 6 -0.000340225 -0.000841793 0.000007799 6 6 -0.000385088 -0.000182745 0.000036782 7 1 -0.000034481 -0.000012076 0.000003291 8 6 -0.000618139 -0.001561222 0.000003791 9 6 -0.000314644 -0.000179082 -0.000409005 10 1 0.000013504 0.000131982 -0.000053259 11 1 0.000035929 -0.000005761 -0.000040498 12 1 -0.000025781 0.000033919 0.000011899 13 1 -0.000007820 -0.000069588 -0.000009411 14 1 -0.000008476 0.000029183 0.000005856 15 1 -0.000009643 0.000045403 0.000015218 16 1 -0.000031770 0.000042821 0.000017351 17 1 0.000090914 0.000332577 0.000262504 18 5 0.002349198 0.002127335 0.000195953 19 1 -0.000145539 0.000145708 -0.000310274 20 1 0.000217366 -0.000039711 -0.000054744 ------------------------------------------------------------------- Cartesian Forces: Max 0.002349198 RMS 0.000504096 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000152( 1) 3 C 2 0.000597( 2) 1 0.002396( 20) 4 C 3 0.000854( 3) 2 0.003541( 21) 1 -0.001467( 38) 0 5 C 4 0.000217( 4) 3 0.002791( 22) 2 -0.000069( 39) 0 6 C 1 -0.000150( 5) 2 0.000896( 23) 3 -0.002121( 40) 0 7 H 6 -0.000003( 6) 1 -0.000071( 24) 2 -0.000022( 41) 0 8 C 5 0.001510( 7) 6 0.000768( 25) 1 0.002687( 42) 0 9 C 8 -0.000338( 8) 5 0.000777( 26) 6 -0.000370( 43) 0 10 H 9 -0.000006( 9) 8 -0.000125( 27) 5 0.000228( 44) 0 11 H 9 -0.000033( 10) 8 0.000087( 28) 5 0.000012( 45) 0 12 H 8 -0.000009( 11) 5 -0.000057( 29) 6 0.000062( 46) 0 13 H 4 -0.000013( 12) 5 -0.000007( 30) 6 -0.000123( 47) 0 14 H 3 0.000006( 13) 4 0.000017( 31) 5 0.000052( 48) 0 15 H 2 0.000016( 14) 1 0.000017( 32) 6 -0.000080( 49) 0 16 H 1 0.000019( 15) 2 -0.000064( 33) 3 0.000075( 50) 0 17 H 9 0.000367( 16) 2 -0.000658( 34) 3 0.000341( 51) 0 18 B 8 0.003218( 17) 2 0.002196( 35) 3 -0.000821( 52) 0 19 H 18 -0.000086( 18) 1 -0.000358( 36) 2 -0.000932( 53) 0 20 H 18 0.000091( 19) 19 0.000269( 37) 1 0.000319( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003541260 RMS 0.001084365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt242 Step number 1 out of a maximum of 20 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.29184 # OF POINTS ALONG THE PATH = 242 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355179 -0.065619 -0.256385 2 6 0 -2.349597 -0.066778 1.132608 3 6 0 -1.135094 -0.066312 1.817138 4 6 0 0.062397 -0.079136 1.119077 5 6 0 0.068558 -0.096293 -0.280153 6 6 0 -1.153547 -0.073147 -0.955980 7 1 0 -1.162109 -0.071881 -2.040339 8 6 0 1.301599 -0.201669 -1.081643 9 6 0 2.507565 -0.674446 -0.645769 10 1 0 3.266068 -0.979950 -1.351254 11 1 0 2.650353 -0.989666 0.378558 12 1 0 1.161152 -0.093452 -2.149613 13 1 0 0.997328 -0.056463 1.665411 14 1 0 -1.124536 -0.051052 2.900477 15 1 0 -3.283307 -0.058881 1.681889 16 1 0 -3.293440 -0.056065 -0.797949 17 1 0 3.674646 1.006034 -0.192361 18 5 0 2.633409 1.248846 -0.757280 19 1 0 1.907870 1.867410 -0.043210 20 1 0 2.794171 1.599283 -1.886845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389005 0.000000 3 C 2.405849 1.394130 0.000000 4 C 2.781502 2.412063 1.386159 0.000000 5 C 2.424048 2.800756 2.418327 1.399348 0.000000 6 C 1.390471 2.406818 2.773188 2.405081 1.396717 7 H 2.146147 3.387882 3.857576 3.388418 2.147881 8 C 3.751211 4.272274 3.789290 2.528597 1.474408 9 C 4.916154 5.208062 4.438998 3.073747 2.533119 10 H 5.799411 6.207991 5.499425 4.144577 3.485998 11 H 5.129559 5.140021 4.153517 2.841646 2.810282 12 H 3.993705 4.806147 4.583514 3.448450 2.165330 13 H 3.864284 3.389084 2.137835 1.083093 2.156251 14 H 3.388285 2.150903 1.083498 2.140791 3.397341 15 H 2.149040 1.083323 2.152480 3.392772 3.884071 16 H 1.083382 2.148955 3.390759 3.864863 3.401877 17 H 6.124650 6.260828 5.321805 3.993221 3.771830 18 B 5.183120 5.489343 4.749619 3.448819 2.935219 19 H 4.685684 4.821789 4.057068 2.923307 2.700989 20 H 5.652089 6.192835 5.650913 4.394912 3.589625 6 7 8 9 10 6 C 0.000000 7 H 1.084394 0.000000 8 C 2.461716 2.646847 0.000000 9 C 3.723108 3.971703 1.366696 0.000000 10 H 4.528966 4.572547 2.130154 1.079986 0.000000 11 H 4.134084 4.607414 2.138286 1.081202 1.836151 12 H 2.604421 2.325930 1.082588 2.100459 2.419489 13 H 3.390904 4.289055 2.767665 2.829183 3.885909 14 H 3.856629 4.941003 4.665415 5.114357 6.182029 15 H 3.390344 4.284231 5.355265 6.271452 7.276170 16 H 2.145789 2.467054 4.606090 5.835856 6.647320 17 H 5.005916 5.288774 2.807263 2.095631 2.335402 18 B 4.015991 4.218592 1.995726 1.930627 2.391777 19 H 3.737805 4.144171 2.393114 2.680251 3.415135 20 H 4.387255 4.297500 2.473773 2.606196 2.676190 11 12 13 14 15 11 H 0.000000 12 H 3.067991 0.000000 13 H 2.293328 3.818720 0.000000 14 H 4.635824 5.543427 2.455142 0.000000 15 H 6.146003 5.868120 4.280667 2.478974 0.000000 16 H 6.130617 4.655297 4.947609 4.287485 2.479861 17 H 2.314723 3.370068 3.427572 5.806482 7.284228 18 B 2.510249 2.430616 3.201566 5.402877 6.532016 19 H 2.981955 2.973130 2.729425 4.641258 5.799559 20 H 3.443166 2.366675 4.311457 6.402994 7.240243 16 17 18 19 20 16 H 0.000000 17 H 7.074533 0.000000 18 B 6.068937 1.209242 0.000000 19 H 5.596697 1.971221 1.191186 0.000000 20 H 6.401944 1.999614 1.193553 2.063108 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8779030 1.0597651 0.9269864 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.1961412736 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.39D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000027 0.000098 -0.000037 Rot= 1.000000 0.000022 0.000001 -0.000021 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.371911478 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21527193D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.38D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.64D-04 3.79D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-09 5.48D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.40D-12 2.11D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.10D-15 7.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 344 with 63 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 -0.000317463 0.000210951 0.000106966 2 6 -0.000161027 0.000271804 0.000113557 3 6 -0.000125638 0.000068400 0.000074670 4 6 -0.000175522 -0.000560592 0.000023456 5 6 -0.000326287 -0.000828358 0.000003419 6 6 -0.000376052 -0.000199688 0.000040164 7 1 -0.000034347 -0.000013914 0.000003551 8 6 -0.000570724 -0.001437104 0.000001974 9 6 -0.000280187 -0.000145999 -0.000380075 10 1 0.000013829 0.000125798 -0.000049278 11 1 0.000033579 -0.000005965 -0.000038266 12 1 -0.000023335 0.000032990 0.000011225 13 1 -0.000008232 -0.000071313 -0.000008982 14 1 -0.000007915 0.000027322 0.000005711 15 1 -0.000009822 0.000048606 0.000015533 16 1 -0.000030899 0.000042994 0.000017294 17 1 0.000074668 0.000306763 0.000262114 18 5 0.002231477 0.002024792 0.000155513 19 1 -0.000136083 0.000145012 -0.000306720 20 1 0.000229979 -0.000042498 -0.000051827 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231477 RMS 0.000478728 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000155( 1) 3 C 2 0.000577( 2) 1 0.002329( 20) 4 C 3 0.000836( 3) 2 0.003452( 21) 1 -0.001285( 38) 0 5 C 4 0.000213( 4) 3 0.002735( 22) 2 0.000041( 39) 0 6 C 1 -0.000134( 5) 2 0.000892( 23) 3 -0.002022( 40) 0 7 H 6 -0.000003( 6) 1 -0.000070( 24) 2 -0.000025( 41) 0 8 C 5 0.001486( 7) 6 0.000800( 25) 1 0.002681( 42) 0 9 C 8 -0.000313( 8) 5 0.000700( 26) 6 -0.000416( 43) 0 10 H 9 -0.000006( 9) 8 -0.000116( 27) 5 0.000218( 44) 0 11 H 9 -0.000031( 10) 8 0.000082( 28) 5 0.000012( 45) 0 12 H 8 -0.000008( 11) 5 -0.000052( 29) 6 0.000060( 46) 0 13 H 4 -0.000013( 12) 5 -0.000006( 30) 6 -0.000126( 47) 0 14 H 3 0.000006( 13) 4 0.000016( 31) 5 0.000049( 48) 0 15 H 2 0.000017( 14) 1 0.000017( 32) 6 -0.000086( 49) 0 16 H 1 0.000018( 15) 2 -0.000063( 33) 3 0.000076( 50) 0 17 H 9 0.000337( 16) 2 -0.000660( 34) 3 0.000359( 51) 0 18 B 8 0.003070( 17) 2 0.002225( 35) 3 -0.000831( 52) 0 19 H 18 -0.000088( 18) 1 -0.000349( 36) 2 -0.000929( 53) 0 20 H 18 0.000091( 19) 19 0.000282( 37) 1 0.000341( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003452400 RMS 0.001057049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt243 Step number 1 out of a maximum of 20 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.33098 # OF POINTS ALONG THE PATH = 243 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355621 -0.065323 -0.256232 2 6 0 -2.349824 -0.066385 1.132771 3 6 0 -1.135270 -0.066224 1.817242 4 6 0 0.062151 -0.079934 1.119106 5 6 0 0.068109 -0.097447 -0.280151 6 6 0 -1.154069 -0.073440 -0.955921 7 1 0 -1.162683 -0.072128 -2.040278 8 6 0 1.300830 -0.203609 -1.081638 9 6 0 2.507189 -0.674627 -0.646284 10 1 0 3.266322 -0.977893 -1.352063 11 1 0 2.650896 -0.989767 0.377937 12 1 0 1.160782 -0.092893 -2.149456 13 1 0 0.997188 -0.057671 1.665264 14 1 0 -1.124664 -0.050611 2.900572 15 1 0 -3.283473 -0.058041 1.682152 16 1 0 -3.293951 -0.055344 -0.797660 17 1 0 3.675810 1.010972 -0.187943 18 5 0 2.636750 1.251865 -0.757077 19 1 0 1.905561 1.869905 -0.048245 20 1 0 2.798112 1.598557 -1.887729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389015 0.000000 3 C 2.405940 1.394145 0.000000 4 C 2.781616 2.412051 1.386145 0.000000 5 C 2.424060 2.800662 2.418295 1.399379 0.000000 6 C 1.390452 2.406764 2.773236 2.405197 1.396768 7 H 2.146152 3.387857 3.857622 3.388508 2.147915 8 C 3.751006 4.271967 3.789058 2.528418 1.474196 9 C 4.916331 5.208221 4.439215 3.073837 2.533042 10 H 5.799989 6.208570 5.499968 4.144843 3.486079 11 H 5.130495 5.140974 4.154466 2.842311 2.810713 12 H 3.993763 4.806045 4.583368 3.448284 2.165239 13 H 3.864392 3.389117 2.137884 1.083087 2.156249 14 H 3.388345 2.150904 1.083495 2.140797 3.397337 15 H 2.149022 1.083324 2.152462 3.392742 3.883978 16 H 1.083378 2.148968 3.390831 3.864973 3.401916 17 H 6.127090 6.262048 5.322369 3.994620 3.775262 18 B 5.187445 5.493198 4.753169 3.452870 2.940411 19 H 4.684659 4.822066 4.058977 2.926217 2.701941 20 H 5.656080 6.196507 5.654185 4.398167 3.593558 6 7 8 9 10 6 C 0.000000 7 H 1.084392 0.000000 8 C 2.461560 2.646728 0.000000 9 C 3.723186 3.971673 1.366270 0.000000 10 H 4.529330 4.572761 2.129744 1.079989 0.000000 11 H 4.134803 4.607951 2.138010 1.081201 1.836243 12 H 2.604504 2.326121 1.082639 2.100179 2.419166 13 H 3.390984 4.289090 2.767484 2.829133 3.885877 14 H 3.856673 4.941043 4.665236 5.114679 6.182679 15 H 3.390284 4.284207 5.354956 6.271648 7.276841 16 H 2.145802 2.467120 4.605935 5.836065 6.647981 17 H 5.009339 5.292945 2.813260 2.101665 2.340607 18 B 4.020731 4.223180 2.002105 1.934020 2.392110 19 H 3.736549 4.141715 2.394381 2.682211 3.414904 20 H 4.391307 4.301437 2.477789 2.606375 2.672874 11 12 13 14 15 11 H 0.000000 12 H 3.067987 0.000000 13 H 2.293636 3.818389 0.000000 14 H 4.636869 5.543270 2.455258 0.000000 15 H 6.147018 5.868035 4.280695 2.478923 0.000000 16 H 6.131589 4.655471 4.947714 4.287511 2.479836 17 H 2.318108 3.375118 3.428030 5.806069 7.285030 18 B 2.512643 2.434250 3.204807 5.405837 6.535651 19 H 2.985780 2.970246 2.734375 4.643939 5.799769 20 H 3.443013 2.368619 4.313952 6.405916 7.243897 16 17 18 19 20 16 H 0.000000 17 H 7.077171 0.000000 18 B 6.073191 1.208962 0.000000 19 H 5.594920 1.972578 1.191241 0.000000 20 H 6.406003 2.001221 1.193569 2.062517 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8746060 1.0589900 0.9265377 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.1114287726 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.39D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000024 0.000096 -0.000035 Rot= 1.000000 0.000022 0.000002 -0.000020 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.371959480 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21550664D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.36D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.38D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.65D-04 3.79D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-09 5.49D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.41D-12 2.14D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.10D-15 7.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 344 with 63 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 -0.000308773 0.000209108 0.000110570 2 6 -0.000161551 0.000285876 0.000117513 3 6 -0.000125194 0.000055877 0.000072695 4 6 -0.000173970 -0.000572569 0.000018496 5 6 -0.000312243 -0.000811993 -0.000000256 6 6 -0.000365820 -0.000214590 0.000043042 7 1 -0.000034025 -0.000015604 0.000003772 8 6 -0.000525697 -0.001318114 0.000000607 9 6 -0.000249300 -0.000115328 -0.000352365 10 1 0.000014131 0.000119994 -0.000045410 11 1 0.000031157 -0.000006110 -0.000036083 12 1 -0.000020978 0.000032592 0.000010626 13 1 -0.000008545 -0.000072785 -0.000008540 14 1 -0.000007348 0.000025321 0.000005568 15 1 -0.000009897 0.000051571 0.000015731 16 1 -0.000029931 0.000042986 0.000017163 17 1 0.000059076 0.000283554 0.000261738 18 5 0.002116142 0.001921913 0.000117998 19 1 -0.000128088 0.000143846 -0.000303858 20 1 0.000240854 -0.000045544 -0.000049008 ------------------------------------------------------------------- Cartesian Forces: Max 0.002116142 RMS 0.000454086 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000158( 1) 3 C 2 0.000555( 2) 1 0.002254( 20) 4 C 3 0.000814( 3) 2 0.003348( 21) 1 -0.001105( 38) 0 5 C 4 0.000208( 4) 3 0.002666( 22) 2 0.000148( 39) 0 6 C 1 -0.000118( 5) 2 0.000883( 23) 3 -0.001921( 40) 0 7 H 6 -0.000003( 6) 1 -0.000070( 24) 2 -0.000028( 41) 0 8 C 5 0.001456( 7) 6 0.000827( 25) 1 0.002666( 42) 0 9 C 8 -0.000291( 8) 5 0.000622( 26) 6 -0.000461( 43) 0 10 H 9 -0.000006( 9) 8 -0.000107( 27) 5 0.000208( 44) 0 11 H 9 -0.000029( 10) 8 0.000077( 28) 5 0.000012( 45) 0 12 H 8 -0.000008( 11) 5 -0.000047( 29) 6 0.000059( 46) 0 13 H 4 -0.000014( 12) 5 -0.000005( 30) 6 -0.000128( 47) 0 14 H 3 0.000006( 13) 4 0.000015( 31) 5 0.000045( 48) 0 15 H 2 0.000017( 14) 1 0.000017( 32) 6 -0.000091( 49) 0 16 H 1 0.000017( 15) 2 -0.000061( 33) 3 0.000076( 50) 0 17 H 9 0.000310( 16) 2 -0.000664( 34) 3 0.000375( 51) 0 18 B 8 0.002922( 17) 2 0.002248( 35) 3 -0.000837( 52) 0 19 H 18 -0.000090( 18) 1 -0.000342( 36) 2 -0.000928( 53) 0 20 H 18 0.000090( 19) 19 0.000294( 37) 1 0.000361( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003348381 RMS 0.001027913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt244 Step number 1 out of a maximum of 20 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.37013 # OF POINTS ALONG THE PATH = 244 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356069 -0.065017 -0.256066 2 6 0 -2.350061 -0.065954 1.132946 3 6 0 -1.135454 -0.066151 1.817348 4 6 0 0.061896 -0.080785 1.119130 5 6 0 0.067660 -0.098629 -0.280153 6 6 0 -1.154600 -0.073765 -0.955856 7 1 0 -1.163276 -0.072415 -2.040210 8 6 0 1.300089 -0.205468 -1.081635 9 6 0 2.506838 -0.674774 -0.646783 10 1 0 3.266593 -0.975839 -1.352841 11 1 0 2.651422 -0.989876 0.377325 12 1 0 1.160434 -0.092312 -2.149301 13 1 0 0.997037 -0.058959 1.665119 14 1 0 -1.124788 -0.050185 2.900669 15 1 0 -3.283648 -0.057112 1.682429 16 1 0 -3.294468 -0.054591 -0.797361 17 1 0 3.676765 1.015751 -0.183321 18 5 0 2.640062 1.254859 -0.756923 19 1 0 1.903270 1.872494 -0.053468 20 1 0 2.802414 1.597742 -1.888608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389026 0.000000 3 C 2.406023 1.394158 0.000000 4 C 2.781721 2.412043 1.386135 0.000000 5 C 2.424081 2.800588 2.418274 1.399409 0.000000 6 C 1.390435 2.406716 2.773280 2.405303 1.396822 7 H 2.146154 3.387834 3.857663 3.388591 2.147950 8 C 3.750837 4.271701 3.788849 2.528247 1.473998 9 C 4.916536 5.208414 4.439443 3.073925 2.532973 10 H 5.800589 6.209173 5.500513 4.145099 3.486162 11 H 5.131424 5.141929 4.155401 2.842950 2.811125 12 H 3.993855 4.805978 4.583240 3.448124 2.165158 13 H 3.864493 3.389148 2.137930 1.083082 2.156246 14 H 3.388399 2.150904 1.083491 2.140803 3.397338 15 H 2.149007 1.083325 2.152445 3.392717 3.883905 16 H 1.083375 2.148981 3.390896 3.865075 3.401962 17 H 6.129310 6.263010 5.322654 3.995754 3.778474 18 B 5.191748 5.497043 4.756728 3.456944 2.945589 19 H 4.683690 4.822446 4.061051 2.929325 2.702994 20 H 5.660380 6.200458 5.657690 4.401634 3.597733 6 7 8 9 10 6 C 0.000000 7 H 1.084389 0.000000 8 C 2.461435 2.646646 0.000000 9 C 3.723287 3.971677 1.365865 0.000000 10 H 4.529711 4.573006 2.129357 1.079993 0.000000 11 H 4.135509 4.608485 2.137747 1.081199 1.836330 12 H 2.604619 2.326355 1.082690 2.099911 2.418857 13 H 3.391057 4.289125 2.767302 2.829067 3.885825 14 H 3.856712 4.941079 4.665071 5.115002 6.183317 15 H 3.390232 4.284186 5.354690 6.271879 7.277539 16 H 2.145815 2.467178 4.605814 5.836305 6.648667 17 H 5.012579 5.296994 2.819031 2.107463 2.345730 18 B 4.025454 4.227749 2.008362 1.937360 2.392420 19 H 3.735344 4.139265 2.395595 2.684193 3.414677 20 H 4.395671 4.305706 2.481885 2.606496 2.669424 11 12 13 14 15 11 H 0.000000 12 H 3.067981 0.000000 13 H 2.293907 3.818063 0.000000 14 H 4.637892 5.543123 2.455362 0.000000 15 H 6.148040 5.867986 4.280720 2.478877 0.000000 16 H 6.132556 4.655676 4.947811 4.287535 2.479815 17 H 2.321248 3.380059 3.428218 5.805354 7.285562 18 B 2.515052 2.437803 3.208105 5.408809 6.539270 19 H 2.989728 2.967285 2.739582 4.646800 5.800072 20 H 3.442822 2.370725 4.316598 6.409037 7.247827 16 17 18 19 20 16 H 0.000000 17 H 7.079602 0.000000 18 B 6.077412 1.208696 0.000000 19 H 5.593166 1.973869 1.191295 0.000000 20 H 6.410381 2.002800 1.193582 2.061962 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8713752 1.0582084 0.9260827 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.0269826938 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.39D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000022 0.000094 -0.000033 Rot= 1.000000 0.000022 0.000003 -0.000018 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372005351 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21565978D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.37D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.65D-04 3.79D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-09 5.50D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.41D-12 2.16D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.12D-15 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 343 with 63 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 -0.000299071 0.000206740 0.000113233 2 6 -0.000160736 0.000298504 0.000120427 3 6 -0.000123822 0.000043208 0.000070757 4 6 -0.000171477 -0.000582091 0.000014272 5 6 -0.000298204 -0.000793118 -0.000003224 6 6 -0.000354557 -0.000227286 0.000045427 7 1 -0.000033526 -0.000017116 0.000003954 8 6 -0.000483250 -0.001204792 -0.000000338 9 6 -0.000221763 -0.000087094 -0.000325943 10 1 0.000014395 0.000114551 -0.000041682 11 1 0.000028697 -0.000006229 -0.000033967 12 1 -0.000018732 0.000032622 0.000010101 13 1 -0.000008759 -0.000073992 -0.000008088 14 1 -0.000006785 0.000023218 0.000005429 15 1 -0.000009870 0.000054246 0.000015818 16 1 -0.000028880 0.000042814 0.000016962 17 1 0.000044099 0.000262776 0.000261384 18 5 0.002003528 0.001819589 0.000083384 19 1 -0.000121427 0.000142257 -0.000301648 20 1 0.000250143 -0.000048807 -0.000046257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002003528 RMS 0.000430260 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000161( 1) 3 C 2 0.000531( 2) 1 0.002171( 20) 4 C 3 0.000789( 3) 2 0.003231( 21) 1 -0.000929( 38) 0 5 C 4 0.000203( 4) 3 0.002586( 22) 2 0.000249( 39) 0 6 C 1 -0.000102( 5) 2 0.000871( 23) 3 -0.001820( 40) 0 7 H 6 -0.000004( 6) 1 -0.000069( 24) 2 -0.000031( 41) 0 8 C 5 0.001420( 7) 6 0.000848( 25) 1 0.002643( 42) 0 9 C 8 -0.000272( 8) 5 0.000546( 26) 6 -0.000503( 43) 0 10 H 9 -0.000006( 9) 8 -0.000098( 27) 5 0.000199( 44) 0 11 H 9 -0.000027( 10) 8 0.000071( 28) 5 0.000013( 45) 0 12 H 8 -0.000008( 11) 5 -0.000043( 29) 6 0.000060( 46) 0 13 H 4 -0.000013( 12) 5 -0.000004( 30) 6 -0.000131( 47) 0 14 H 3 0.000006( 13) 4 0.000014( 31) 5 0.000041( 48) 0 15 H 2 0.000017( 14) 1 0.000017( 32) 6 -0.000096( 49) 0 16 H 1 0.000017( 15) 2 -0.000060( 33) 3 0.000076( 50) 0 17 H 9 0.000285( 16) 2 -0.000670( 34) 3 0.000389( 51) 0 18 B 8 0.002774( 17) 2 0.002265( 35) 3 -0.000839( 52) 0 19 H 18 -0.000092( 18) 1 -0.000336( 36) 2 -0.000927( 53) 0 20 H 18 0.000089( 19) 19 0.000306( 37) 1 0.000377( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003230882 RMS 0.000997294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt245 Step number 1 out of a maximum of 20 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.40927 # OF POINTS ALONG THE PATH = 245 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356521 -0.064701 -0.255890 2 6 0 -2.350308 -0.065485 1.133133 3 6 0 -1.135643 -0.066095 1.817455 4 6 0 0.061635 -0.081688 1.119150 5 6 0 0.067212 -0.099835 -0.280160 6 6 0 -1.155137 -0.074124 -0.955785 7 1 0 -1.163886 -0.072741 -2.040136 8 6 0 1.299378 -0.207242 -1.081633 9 6 0 2.506512 -0.674886 -0.647266 10 1 0 3.266880 -0.973786 -1.353589 11 1 0 2.651926 -0.989992 0.376723 12 1 0 1.160111 -0.091700 -2.149146 13 1 0 0.996876 -0.060326 1.664975 14 1 0 -1.124908 -0.049779 2.900768 15 1 0 -3.283829 -0.056094 1.682720 16 1 0 -3.294988 -0.053808 -0.797053 17 1 0 3.677502 1.020387 -0.178489 18 5 0 2.643339 1.257820 -0.756818 19 1 0 1.900980 1.875170 -0.058894 20 1 0 2.807071 1.596829 -1.889481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389038 0.000000 3 C 2.406098 1.394169 0.000000 4 C 2.781816 2.412037 1.386127 0.000000 5 C 2.424109 2.800531 2.418261 1.399438 0.000000 6 C 1.390419 2.406675 2.773320 2.405399 1.396877 7 H 2.146154 3.387814 3.857700 3.388667 2.147988 8 C 3.750702 4.271473 3.788662 2.528085 1.473814 9 C 4.916767 5.208636 4.439682 3.074009 2.532911 10 H 5.801208 6.209798 5.501057 4.145343 3.486247 11 H 5.132340 5.142880 4.156318 2.843558 2.811516 12 H 3.993977 4.805943 4.583129 3.447972 2.165088 13 H 3.864585 3.389177 2.137972 1.083078 2.156243 14 H 3.388449 2.150903 1.083488 2.140809 3.397345 15 H 2.148996 1.083327 2.152430 3.392697 3.883849 16 H 1.083372 2.148994 3.390955 3.865168 3.402012 17 H 6.131301 6.263702 5.322650 3.996615 3.781459 18 B 5.196018 5.500870 4.760289 3.461031 2.950740 19 H 4.682759 4.822916 4.063284 2.932623 2.704129 20 H 5.664979 6.204679 5.661421 4.405304 3.602140 6 7 8 9 10 6 C 0.000000 7 H 1.084387 0.000000 8 C 2.461341 2.646599 0.000000 9 C 3.723409 3.971711 1.365481 0.000000 10 H 4.530107 4.573282 2.128994 1.079997 0.000000 11 H 4.136197 4.609010 2.137495 1.081198 1.836412 12 H 2.604764 2.326630 1.082742 2.099654 2.418566 13 H 3.391126 4.289160 2.767118 2.828982 3.885750 14 H 3.856748 4.941111 4.664919 5.115321 6.183942 15 H 3.390186 4.284168 5.354463 6.272144 7.278263 16 H 2.145826 2.467228 4.605727 5.836572 6.649376 17 H 5.015630 5.300914 2.824574 2.113036 2.350787 18 B 4.030148 4.232288 2.014484 1.940638 2.392699 19 H 3.734169 4.136796 2.396740 2.686194 3.414450 20 H 4.400337 4.310297 2.486047 2.606554 2.665833 11 12 13 14 15 11 H 0.000000 12 H 3.067972 0.000000 13 H 2.294137 3.817742 0.000000 14 H 4.638887 5.542987 2.455455 0.000000 15 H 6.149064 5.867970 4.280744 2.478835 0.000000 16 H 6.133513 4.655911 4.947901 4.287556 2.479799 17 H 2.324154 3.384890 3.428127 5.804328 7.285811 18 B 2.517469 2.441259 3.211453 5.411787 6.542862 19 H 2.993800 2.964224 2.745045 4.649841 5.800453 20 H 3.442585 2.372980 4.319389 6.412352 7.252023 16 17 18 19 20 16 H 0.000000 17 H 7.081817 0.000000 18 B 6.081589 1.208442 0.000000 19 H 5.591415 1.975092 1.191351 0.000000 20 H 6.415071 2.004352 1.193591 2.061438 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8682186 1.0574233 0.9256232 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.9430979213 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.40D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000020 0.000093 -0.000031 Rot= 1.000000 0.000022 0.000004 -0.000017 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372049207 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21573879D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.37D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.65D-04 3.79D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-09 5.50D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.41D-12 2.18D-07. 12 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.12D-15 8.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 343 with 63 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 -0.000288510 0.000203960 0.000114989 2 6 -0.000158663 0.000309472 0.000122345 3 6 -0.000121597 0.000030580 0.000068875 4 6 -0.000168106 -0.000589135 0.000010772 5 6 -0.000284265 -0.000772149 -0.000005509 6 6 -0.000342430 -0.000237660 0.000047340 7 1 -0.000032866 -0.000018421 0.000004098 8 6 -0.000443482 -0.001097525 -0.000000897 9 6 -0.000197327 -0.000061296 -0.000300850 10 1 0.000014611 0.000109442 -0.000038114 11 1 0.000026228 -0.000006344 -0.000031931 12 1 -0.000016612 0.000032980 0.000009646 13 1 -0.000008878 -0.000074926 -0.000007628 14 1 -0.000006231 0.000021048 0.000005295 15 1 -0.000009746 0.000056588 0.000015800 16 1 -0.000027763 0.000042500 0.000016699 17 1 0.000029699 0.000244244 0.000261050 18 5 0.001893905 0.001718592 0.000051604 19 1 -0.000115967 0.000140293 -0.000300042 20 1 0.000257998 -0.000052242 -0.000043543 ------------------------------------------------------------------- Cartesian Forces: Max 0.001893905 RMS 0.000407317 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000163( 1) 3 C 2 0.000506( 2) 1 0.002082( 20) 4 C 3 0.000760( 3) 2 0.003102( 21) 1 -0.000760( 38) 0 5 C 4 0.000197( 4) 3 0.002495( 22) 2 0.000344( 39) 0 6 C 1 -0.000087( 5) 2 0.000856( 23) 3 -0.001720( 40) 0 7 H 6 -0.000004( 6) 1 -0.000067( 24) 2 -0.000033( 41) 0 8 C 5 0.001380( 7) 6 0.000864( 25) 1 0.002612( 42) 0 9 C 8 -0.000256( 8) 5 0.000471( 26) 6 -0.000543( 43) 0 10 H 9 -0.000006( 9) 8 -0.000090( 27) 5 0.000191( 44) 0 11 H 9 -0.000026( 10) 8 0.000066( 28) 5 0.000013( 45) 0 12 H 8 -0.000008( 11) 5 -0.000038( 29) 6 0.000060( 46) 0 13 H 4 -0.000013( 12) 5 -0.000003( 30) 6 -0.000132( 47) 0 14 H 3 0.000005( 13) 4 0.000013( 31) 5 0.000037( 48) 0 15 H 2 0.000017( 14) 1 0.000017( 32) 6 -0.000100( 49) 0 16 H 1 0.000016( 15) 2 -0.000058( 33) 3 0.000075( 50) 0 17 H 9 0.000261( 16) 2 -0.000677( 34) 3 0.000400( 51) 0 18 B 8 0.002628( 17) 2 0.002276( 35) 3 -0.000838( 52) 0 19 H 18 -0.000094( 18) 1 -0.000332( 36) 2 -0.000927( 53) 0 20 H 18 0.000087( 19) 19 0.000317( 37) 1 0.000391( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003101732 RMS 0.000965530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt246 Step number 1 out of a maximum of 20 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.44842 # OF POINTS ALONG THE PATH = 246 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356977 -0.064375 -0.255704 2 6 0 -2.350561 -0.064979 1.133331 3 6 0 -1.135837 -0.066055 1.817565 4 6 0 0.061367 -0.082641 1.119164 5 6 0 0.066765 -0.101060 -0.280170 6 6 0 -1.155679 -0.074514 -0.955707 7 1 0 -1.164509 -0.073104 -2.040056 8 6 0 1.298696 -0.208929 -1.081631 9 6 0 2.506208 -0.674963 -0.647730 10 1 0 3.267183 -0.971736 -1.354303 11 1 0 2.652406 -0.990115 0.376131 12 1 0 1.159813 -0.091052 -2.148992 13 1 0 0.996707 -0.061769 1.664833 14 1 0 -1.125022 -0.049396 2.900868 15 1 0 -3.284016 -0.054989 1.683023 16 1 0 -3.295510 -0.052997 -0.796736 17 1 0 3.678009 1.024894 -0.173440 18 5 0 2.646575 1.260740 -0.756762 19 1 0 1.898678 1.877930 -0.064535 20 1 0 2.812078 1.595808 -1.890347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389050 0.000000 3 C 2.406165 1.394177 0.000000 4 C 2.781904 2.412034 1.386123 0.000000 5 C 2.424144 2.800492 2.418258 1.399466 0.000000 6 C 1.390405 2.406640 2.773356 2.405485 1.396934 7 H 2.146152 3.387798 3.857734 3.388737 2.148026 8 C 3.750600 4.271282 3.788496 2.527930 1.473645 9 C 4.917019 5.208883 4.439926 3.074087 2.532854 10 H 5.801844 6.210440 5.501598 4.145574 3.486332 11 H 5.133238 5.143822 4.157211 2.844132 2.811883 12 H 3.994129 4.805939 4.583035 3.447826 2.165029 13 H 3.864669 3.389204 2.138010 1.083074 2.156240 14 H 3.388493 2.150901 1.083485 2.140816 3.397357 15 H 2.148988 1.083328 2.152416 3.392682 3.883810 16 H 1.083369 2.149007 3.391007 3.865253 3.402065 17 H 6.133052 6.264114 5.322348 3.997194 3.784210 18 B 5.200243 5.504666 4.763842 3.465122 2.955851 19 H 4.681847 4.823464 4.065669 2.936102 2.705328 20 H 5.669867 6.209161 5.665371 4.409168 3.606767 6 7 8 9 10 6 C 0.000000 7 H 1.084386 0.000000 8 C 2.461276 2.646584 0.000000 9 C 3.723547 3.971771 1.365117 0.000000 10 H 4.530517 4.573586 2.128653 1.080000 0.000000 11 H 4.136862 4.609523 2.137254 1.081197 1.836489 12 H 2.604938 2.326943 1.082794 2.099409 2.418293 13 H 3.391188 4.289194 2.766933 2.828878 3.885651 14 H 3.856779 4.941139 4.664779 5.115635 6.184550 15 H 3.390147 4.284152 5.354275 6.272438 7.279009 16 H 2.145837 2.467269 4.605672 5.836864 6.650105 17 H 5.018483 5.304699 2.829887 2.118392 2.355791 18 B 4.034800 4.236785 2.020456 1.943846 2.392939 19 H 3.733004 4.134287 2.397799 2.688210 3.414221 20 H 4.405294 4.315197 2.490265 2.606541 2.662094 11 12 13 14 15 11 H 0.000000 12 H 3.067963 0.000000 13 H 2.294323 3.817424 0.000000 14 H 4.639850 5.542860 2.455539 0.000000 15 H 6.150083 5.867986 4.280767 2.478796 0.000000 16 H 6.134453 4.656174 4.947982 4.287576 2.479786 17 H 2.326833 3.389609 3.427750 5.802980 7.285766 18 B 2.519887 2.444607 3.214844 5.414764 6.546419 19 H 2.997995 2.961042 2.750764 4.653060 5.800901 20 H 3.442298 2.375368 4.322319 6.415855 7.256477 16 17 18 19 20 16 H 0.000000 17 H 7.083807 0.000000 18 B 6.085711 1.208199 0.000000 19 H 5.589650 1.976246 1.191407 0.000000 20 H 6.420061 2.005878 1.193598 2.060941 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8651437 1.0566377 0.9251610 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.8600698652 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.40D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000017 0.000091 -0.000030 Rot= 1.000000 0.000022 0.000005 -0.000016 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372091167 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21575025D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.37D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.65D-04 3.78D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-09 5.50D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.42D-12 2.19D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.14D-15 8.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 342 with 63 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 -0.000277246 0.000200876 0.000115895 2 6 -0.000155437 0.000318604 0.000123335 3 6 -0.000118602 0.000018160 0.000067062 4 6 -0.000163936 -0.000593724 0.000007965 5 6 -0.000270503 -0.000749480 -0.000007148 6 6 -0.000329606 -0.000245647 0.000048814 7 1 -0.000032062 -0.000019497 0.000004207 8 6 -0.000406420 -0.000996557 -0.000001110 9 6 -0.000175726 -0.000037910 -0.000277102 10 1 0.000014773 0.000104638 -0.000034719 11 1 0.000023780 -0.000006470 -0.000029983 12 1 -0.000014627 0.000033576 0.000009256 13 1 -0.000008908 -0.000075585 -0.000007165 14 1 -0.000005691 0.000018846 0.000005168 15 1 -0.000009533 0.000058563 0.000015687 16 1 -0.000026594 0.000042064 0.000016381 17 1 0.000015841 0.000227770 0.000260728 18 5 0.001787500 0.001619575 0.000022558 19 1 -0.000111570 0.000138001 -0.000298988 20 1 0.000264567 -0.000055804 -0.000040841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787500 RMS 0.000385304 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000164( 1) 3 C 2 0.000480( 2) 1 0.001987( 20) 4 C 3 0.000729( 3) 2 0.002963( 21) 1 -0.000599( 38) 0 5 C 4 0.000191( 4) 3 0.002395( 22) 2 0.000432( 39) 0 6 C 1 -0.000073( 5) 2 0.000837( 23) 3 -0.001621( 40) 0 7 H 6 -0.000004( 6) 1 -0.000066( 24) 2 -0.000035( 41) 0 8 C 5 0.001336( 7) 6 0.000874( 25) 1 0.002573( 42) 0 9 C 8 -0.000243( 8) 5 0.000397( 26) 6 -0.000580( 43) 0 10 H 9 -0.000007( 9) 8 -0.000083( 27) 5 0.000183( 44) 0 11 H 9 -0.000024( 10) 8 0.000060( 28) 5 0.000014( 45) 0 12 H 8 -0.000008( 11) 5 -0.000034( 29) 6 0.000062( 46) 0 13 H 4 -0.000013( 12) 5 -0.000002( 30) 6 -0.000133( 47) 0 14 H 3 0.000005( 13) 4 0.000012( 31) 5 0.000034( 48) 0 15 H 2 0.000016( 14) 1 0.000017( 32) 6 -0.000103( 49) 0 16 H 1 0.000015( 15) 2 -0.000057( 33) 3 0.000074( 50) 0 17 H 9 0.000240( 16) 2 -0.000687( 34) 3 0.000409( 51) 0 18 B 8 0.002483( 17) 2 0.002282( 35) 3 -0.000834( 52) 0 19 H 18 -0.000096( 18) 1 -0.000330( 36) 2 -0.000927( 53) 0 20 H 18 0.000085( 19) 19 0.000327( 37) 1 0.000402( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002962855 RMS 0.000932956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt247 Step number 1 out of a maximum of 20 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.48757 # OF POINTS ALONG THE PATH = 247 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357434 -0.064040 -0.255509 2 6 0 -2.350819 -0.064437 1.133539 3 6 0 -1.136034 -0.066035 1.817676 4 6 0 0.061096 -0.083642 1.119176 5 6 0 0.066323 -0.102300 -0.280183 6 6 0 -1.156222 -0.074932 -0.955625 7 1 0 -1.165142 -0.073503 -2.039971 8 6 0 1.298044 -0.210526 -1.081630 9 6 0 2.505925 -0.675007 -0.648177 10 1 0 3.267501 -0.969689 -1.354982 11 1 0 2.652858 -0.990247 0.375551 12 1 0 1.159540 -0.090361 -2.148838 13 1 0 0.996530 -0.063288 1.664695 14 1 0 -1.125131 -0.049041 2.900971 15 1 0 -3.284206 -0.053799 1.683336 16 1 0 -3.296032 -0.052160 -0.796412 17 1 0 3.678275 1.029287 -0.168167 18 5 0 2.649761 1.263609 -0.756755 19 1 0 1.896347 1.880766 -0.070407 20 1 0 2.817428 1.594671 -1.891202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389063 0.000000 3 C 2.406225 1.394184 0.000000 4 C 2.781983 2.412034 1.386121 0.000000 5 C 2.424184 2.800467 2.418262 1.399493 0.000000 6 C 1.390392 2.406611 2.773389 2.405563 1.396991 7 H 2.146149 3.387783 3.857765 3.388801 2.148066 8 C 3.750527 4.271125 3.788349 2.527783 1.473488 9 C 4.917289 5.209152 4.440174 3.074156 2.532800 10 H 5.802494 6.211098 5.502133 4.145790 3.486417 11 H 5.134113 5.144749 4.158075 2.844668 2.812224 12 H 3.994307 4.805963 4.582956 3.447686 2.164980 13 H 3.864746 3.389229 2.138046 1.083071 2.156237 14 H 3.388534 2.150898 1.083483 2.140824 3.397372 15 H 2.148984 1.083329 2.152403 3.392670 3.883787 16 H 1.083367 2.149020 3.391053 3.865330 3.402122 17 H 6.134555 6.264235 5.321736 3.997480 3.786718 18 B 5.204412 5.508422 4.767378 3.469206 2.960909 19 H 4.680938 4.824076 4.068197 2.939754 2.706574 20 H 5.675034 6.213893 5.669531 4.413216 3.611602 6 7 8 9 10 6 C 0.000000 7 H 1.084384 0.000000 8 C 2.461236 2.646597 0.000000 9 C 3.723699 3.971855 1.364772 0.000000 10 H 4.530938 4.573914 2.128336 1.080004 0.000000 11 H 4.137501 4.610021 2.137022 1.081196 1.836561 12 H 2.605139 2.327291 1.082846 2.099177 2.418041 13 H 3.391246 4.289229 2.766747 2.828754 3.885527 14 H 3.856808 4.941165 4.664650 5.115941 6.185140 15 H 3.390115 4.284138 5.354121 6.272756 7.279773 16 H 2.145846 2.467304 4.605645 5.837176 6.650852 17 H 5.021130 5.308341 2.834969 2.123542 2.360756 18 B 4.039399 4.241226 2.026267 1.946975 2.393136 19 H 3.731828 4.131714 2.398757 2.690238 3.413984 20 H 4.410530 4.320394 2.494528 2.606450 2.658202 11 12 13 14 15 11 H 0.000000 12 H 3.067952 0.000000 13 H 2.294464 3.817111 0.000000 14 H 4.640777 5.542743 2.455612 0.000000 15 H 6.151094 5.868030 4.280787 2.478762 0.000000 16 H 6.135372 4.656462 4.948056 4.287593 2.479777 17 H 2.329298 3.394214 3.427077 5.801303 7.285415 18 B 2.522300 2.447833 3.218268 5.417732 6.549929 19 H 3.002316 2.957719 2.756736 4.656455 5.801403 20 H 3.441955 2.377877 4.325378 6.419539 7.261178 16 17 18 19 20 16 H 0.000000 17 H 7.085561 0.000000 18 B 6.089768 1.207966 0.000000 19 H 5.587851 1.977332 1.191465 0.000000 20 H 6.425341 2.007378 1.193601 2.060470 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8621573 1.0558546 0.9246983 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.7781900082 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.40D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000016 0.000090 -0.000028 Rot= 1.000000 0.000022 0.000006 -0.000015 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372131349 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21570001D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.37D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.65D-04 3.78D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-09 5.50D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.43D-12 2.21D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.15D-15 8.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 342 with 63 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 -0.000265434 0.000197587 0.000116022 2 6 -0.000151187 0.000325774 0.000123481 3 6 -0.000114936 0.000006094 0.000065322 4 6 -0.000159059 -0.000595917 0.000005801 5 6 -0.000256979 -0.000725480 -0.000008199 6 6 -0.000316247 -0.000251230 0.000049888 7 1 -0.000031133 -0.000020327 0.000004285 8 6 -0.000372026 -0.000902008 -0.000001023 9 6 -0.000156689 -0.000016887 -0.000254694 10 1 0.000014879 0.000100110 -0.000031506 11 1 0.000021377 -0.000006613 -0.000028127 12 1 -0.000012782 0.000034328 0.000008922 13 1 -0.000008856 -0.000075971 -0.000006701 14 1 -0.000005169 0.000016645 0.000005049 15 1 -0.000009240 0.000060146 0.000015490 16 1 -0.000025388 0.000041527 0.000016015 17 1 0.000002491 0.000213171 0.000260406 18 5 0.001684493 0.001523076 -0.000003875 19 1 -0.000108101 0.000135421 -0.000298429 20 1 0.000269986 -0.000059446 -0.000038126 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684493 RMS 0.000364248 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000166( 1) 3 C 2 0.000453( 2) 1 0.001888( 20) 4 C 3 0.000696( 3) 2 0.002816( 21) 1 -0.000446( 38) 0 5 C 4 0.000185( 4) 3 0.002288( 22) 2 0.000513( 39) 0 6 C 1 -0.000060( 5) 2 0.000817( 23) 3 -0.001523( 40) 0 7 H 6 -0.000004( 6) 1 -0.000064( 24) 2 -0.000036( 41) 0 8 C 5 0.001288( 7) 6 0.000879( 25) 1 0.002527( 42) 0 9 C 8 -0.000232( 8) 5 0.000326( 26) 6 -0.000613( 43) 0 10 H 9 -0.000007( 9) 8 -0.000075( 27) 5 0.000175( 44) 0 11 H 9 -0.000022( 10) 8 0.000055( 28) 5 0.000014( 45) 0 12 H 8 -0.000007( 11) 5 -0.000030( 29) 6 0.000063( 46) 0 13 H 4 -0.000013( 12) 5 -0.000001( 30) 6 -0.000134( 47) 0 14 H 3 0.000005( 13) 4 0.000011( 31) 5 0.000030( 48) 0 15 H 2 0.000016( 14) 1 0.000017( 32) 6 -0.000106( 49) 0 16 H 1 0.000014( 15) 2 -0.000055( 33) 3 0.000073( 50) 0 17 H 9 0.000221( 16) 2 -0.000698( 34) 3 0.000416( 51) 0 18 B 8 0.002342( 17) 2 0.002282( 35) 3 -0.000829( 52) 0 19 H 18 -0.000098( 18) 1 -0.000328( 36) 2 -0.000928( 53) 0 20 H 18 0.000083( 19) 19 0.000336( 37) 1 0.000412( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002816211 RMS 0.000899891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt248 Step number 1 out of a maximum of 20 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.52671 # OF POINTS ALONG THE PATH = 248 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357889 -0.063696 -0.255306 2 6 0 -2.351080 -0.063860 1.133755 3 6 0 -1.136232 -0.066035 1.817790 4 6 0 0.060821 -0.084688 1.119184 5 6 0 0.065884 -0.103550 -0.280198 6 6 0 -1.156765 -0.075376 -0.955537 7 1 0 -1.165782 -0.073934 -2.039881 8 6 0 1.297422 -0.212031 -1.081628 9 6 0 2.505661 -0.675018 -0.648604 10 1 0 3.267835 -0.967644 -1.355625 11 1 0 2.653279 -0.990388 0.374984 12 1 0 1.159293 -0.089625 -2.148682 13 1 0 0.996349 -0.064876 1.664560 14 1 0 -1.125234 -0.048716 2.901076 15 1 0 -3.284398 -0.052529 1.683658 16 1 0 -3.296551 -0.051298 -0.796082 17 1 0 3.678289 1.033578 -0.162667 18 5 0 2.652891 1.266421 -0.756796 19 1 0 1.893973 1.883671 -0.076520 20 1 0 2.823112 1.593409 -1.892045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389077 0.000000 3 C 2.406278 1.394189 0.000000 4 C 2.782054 2.412035 1.386122 0.000000 5 C 2.424228 2.800455 2.418272 1.399518 0.000000 6 C 1.390381 2.406587 2.773418 2.405633 1.397049 7 H 2.146144 3.387772 3.857792 3.388859 2.148107 8 C 3.750481 4.270999 3.788219 2.527641 1.473344 9 C 4.917573 5.209438 4.440422 3.074217 2.532748 10 H 5.803154 6.211766 5.502660 4.145990 3.486502 11 H 5.134961 5.145658 4.158907 2.845165 2.812536 12 H 3.994510 4.806014 4.582891 3.447552 2.164941 13 H 3.864815 3.389252 2.138079 1.083069 2.156234 14 H 3.388570 2.150895 1.083480 2.140831 3.397392 15 H 2.148982 1.083330 2.152392 3.392662 3.883776 16 H 1.083364 2.149033 3.391094 3.865399 3.402181 17 H 6.135799 6.264053 5.320805 3.997466 3.788976 18 B 5.208514 5.512127 4.770889 3.473272 2.965901 19 H 4.680014 4.824739 4.070860 2.943568 2.707848 20 H 5.680465 6.218864 5.673891 4.417439 3.616632 6 7 8 9 10 6 C 0.000000 7 H 1.084383 0.000000 8 C 2.461220 2.646638 0.000000 9 C 3.723861 3.971958 1.364445 0.000000 10 H 4.531368 4.574263 2.128041 1.080008 0.000000 11 H 4.138111 4.610498 2.136799 1.081195 1.836629 12 H 2.605364 2.327672 1.082898 2.098959 2.417811 13 H 3.391300 4.289263 2.766559 2.828609 3.885378 14 H 3.856833 4.941187 4.664532 5.116237 6.185709 15 H 3.390087 4.284126 5.354000 6.273095 7.280552 16 H 2.145854 2.467332 4.605644 5.837503 6.651612 17 H 5.023561 5.311830 2.839817 2.128495 2.365695 18 B 4.043932 4.245600 2.031903 1.950017 2.393282 19 H 3.730621 4.129056 2.399601 2.692273 3.413738 20 H 4.416029 4.325872 2.498824 2.606277 2.654152 11 12 13 14 15 11 H 0.000000 12 H 3.067941 0.000000 13 H 2.294558 3.816802 0.000000 14 H 4.641664 5.542634 2.455676 0.000000 15 H 6.152090 5.868099 4.280807 2.478731 0.000000 16 H 6.136266 4.656773 4.948124 4.287609 2.479770 17 H 2.331556 3.398703 3.426101 5.799286 7.284748 18 B 2.524700 2.450926 3.221715 5.420686 6.553383 19 H 3.006762 2.954236 2.762956 4.660022 5.801949 20 H 3.441551 2.380496 4.328559 6.423397 7.266116 16 17 18 19 20 16 H 0.000000 17 H 7.087070 0.000000 18 B 6.093749 1.207744 0.000000 19 H 5.586001 1.978349 1.191524 0.000000 20 H 6.430900 2.008852 1.193603 2.060021 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8592655 1.0550771 0.9242368 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.6977414530 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.41D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000014 0.000089 -0.000026 Rot= 1.000000 0.000022 0.000007 -0.000014 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372169870 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21559307D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.37D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.65D-04 3.78D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-09 5.49D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.43D-12 2.23D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.17D-15 8.18D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 342 with 63 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 -0.000253225 0.000194180 0.000115459 2 6 -0.000146056 0.000330903 0.000122882 3 6 -0.000110698 -0.000005500 0.000063658 4 6 -0.000153577 -0.000595811 0.000004218 5 6 -0.000243742 -0.000700482 -0.000008729 6 6 -0.000302509 -0.000254439 0.000050604 7 1 -0.000030100 -0.000020902 0.000004334 8 6 -0.000340215 -0.000813884 -0.000000682 9 6 -0.000139946 0.000001844 -0.000233602 10 1 0.000014930 0.000095828 -0.000028477 11 1 0.000019042 -0.000006776 -0.000026365 12 1 -0.000011075 0.000035166 0.000008637 13 1 -0.000008732 -0.000076090 -0.000006239 14 1 -0.000004667 0.000014472 0.000004936 15 1 -0.000008879 0.000061322 0.000015220 16 1 -0.000024159 0.000040910 0.000015611 17 1 -0.000010377 0.000200269 0.000260063 18 5 0.001585032 0.001429521 -0.000027838 19 1 -0.000105428 0.000132594 -0.000298308 20 1 0.000274381 -0.000063124 -0.000035380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585032 RMS 0.000344162 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000167( 1) 3 C 2 0.000426( 2) 1 0.001786( 20) 4 C 3 0.000661( 3) 2 0.002664( 21) 1 -0.000304( 38) 0 5 C 4 0.000178( 4) 3 0.002175( 22) 2 0.000586( 39) 0 6 C 1 -0.000047( 5) 2 0.000794( 23) 3 -0.001428( 40) 0 7 H 6 -0.000004( 6) 1 -0.000062( 24) 2 -0.000037( 41) 0 8 C 5 0.001237( 7) 6 0.000880( 25) 1 0.002473( 42) 0 9 C 8 -0.000222( 8) 5 0.000256( 26) 6 -0.000644( 43) 0 10 H 9 -0.000007( 9) 8 -0.000069( 27) 5 0.000168( 44) 0 11 H 9 -0.000021( 10) 8 0.000050( 28) 5 0.000015( 45) 0 12 H 8 -0.000007( 11) 5 -0.000027( 29) 6 0.000065( 46) 0 13 H 4 -0.000013( 12) 5 -0.000001( 30) 6 -0.000134( 47) 0 14 H 3 0.000005( 13) 4 0.000010( 31) 5 0.000026( 48) 0 15 H 2 0.000016( 14) 1 0.000017( 32) 6 -0.000108( 49) 0 16 H 1 0.000013( 15) 2 -0.000053( 33) 3 0.000072( 50) 0 17 H 9 0.000203( 16) 2 -0.000711( 34) 3 0.000421( 51) 0 18 B 8 0.002204( 17) 2 0.002277( 35) 3 -0.000821( 52) 0 19 H 18 -0.000101( 18) 1 -0.000328( 36) 2 -0.000929( 53) 0 20 H 18 0.000080( 19) 19 0.000345( 37) 1 0.000420( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002663740 RMS 0.000866642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt249 Step number 1 out of a maximum of 20 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.56586 # OF POINTS ALONG THE PATH = 249 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358341 -0.063344 -0.255096 2 6 0 -2.351341 -0.063252 1.133978 3 6 0 -1.136430 -0.066055 1.817905 4 6 0 0.060546 -0.085776 1.119191 5 6 0 0.065451 -0.104806 -0.280214 6 6 0 -1.157305 -0.075842 -0.955444 7 1 0 -1.166425 -0.074392 -2.039787 8 6 0 1.296829 -0.213444 -1.081625 9 6 0 2.505415 -0.674997 -0.649012 10 1 0 3.268183 -0.965605 -1.356231 11 1 0 2.653669 -0.990538 0.374430 12 1 0 1.159070 -0.088839 -2.148525 13 1 0 0.996163 -0.066532 1.664430 14 1 0 -1.125331 -0.048424 2.901182 15 1 0 -3.284589 -0.051185 1.683987 16 1 0 -3.297064 -0.050415 -0.795747 17 1 0 3.678040 1.037782 -0.156937 18 5 0 2.655956 1.269166 -0.756884 19 1 0 1.891543 1.886639 -0.082885 20 1 0 2.829122 1.592016 -1.892872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389091 0.000000 3 C 2.406326 1.394192 0.000000 4 C 2.782118 2.412038 1.386125 0.000000 5 C 2.424276 2.800455 2.418289 1.399543 0.000000 6 C 1.390371 2.406567 2.773445 2.405695 1.397106 7 H 2.146137 3.387762 3.857817 3.388912 2.148148 8 C 3.750459 4.270902 3.788106 2.527506 1.473212 9 C 4.917867 5.209738 4.440667 3.074265 2.532697 10 H 5.803821 6.212442 5.503176 4.146173 3.486586 11 H 5.135779 5.146542 4.159704 2.845619 2.812819 12 H 3.994735 4.806087 4.582838 3.447424 2.164912 13 H 3.864878 3.389273 2.138108 1.083067 2.156230 14 H 3.388602 2.150891 1.083478 2.140839 3.397414 15 H 2.148983 1.083332 2.152380 3.392657 3.883778 16 H 1.083362 2.149046 3.391130 3.865461 3.402241 17 H 6.136775 6.263559 5.319547 3.997142 3.790977 18 B 5.212537 5.515770 4.774363 3.477309 2.970813 19 H 4.679060 4.825442 4.073651 2.947533 2.709133 20 H 5.686150 6.224061 5.678439 4.421823 3.621843 6 7 8 9 10 6 C 0.000000 7 H 1.084382 0.000000 8 C 2.461225 2.646702 0.000000 9 C 3.724031 3.972077 1.364136 0.000000 10 H 4.531804 4.574632 2.127767 1.080012 0.000000 11 H 4.138690 4.610952 2.136583 1.081193 1.836692 12 H 2.605610 2.328081 1.082949 2.098753 2.417603 13 H 3.391349 4.289297 2.766370 2.828443 3.885203 14 H 3.856856 4.941208 4.664423 5.116521 6.186255 15 H 3.390065 4.284116 5.353908 6.273450 7.281340 16 H 2.145861 2.467353 4.605666 5.837843 6.652382 17 H 5.025767 5.315157 2.844430 2.133260 2.370622 18 B 4.048386 4.249892 2.037355 1.952964 2.393375 19 H 3.729365 4.126291 2.400316 2.694312 3.413480 20 H 4.421778 4.331616 2.503144 2.606017 2.649941 11 12 13 14 15 11 H 0.000000 12 H 3.067929 0.000000 13 H 2.294605 3.816499 0.000000 14 H 4.642509 5.542532 2.455732 0.000000 15 H 6.153066 5.868192 4.280824 2.478703 0.000000 16 H 6.137130 4.657104 4.948185 4.287624 2.479766 17 H 2.333617 3.403073 3.424814 5.796922 7.283753 18 B 2.527081 2.453876 3.225177 5.423617 6.556772 19 H 3.011332 2.950576 2.769420 4.663759 5.802529 20 H 3.441080 2.383213 4.331849 6.427418 7.271279 16 17 18 19 20 16 H 0.000000 17 H 7.088324 0.000000 18 B 6.097644 1.207531 0.000000 19 H 5.584084 1.979297 1.191585 0.000000 20 H 6.436725 2.010300 1.193602 2.059590 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8564736 1.0543082 0.9237787 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.6189946221 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.41D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000013 0.000088 -0.000025 Rot= 1.000000 0.000022 0.000008 -0.000013 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372206844 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21543351D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.47D-02 4.37D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.66D-04 3.77D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-09 5.48D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.44D-12 2.25D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.19D-15 8.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 342 with 63 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 -0.000240763 0.000190730 0.000114298 2 6 -0.000140192 0.000333968 0.000121639 3 6 -0.000105993 -0.000016532 0.000062067 4 6 -0.000147593 -0.000593532 0.000003144 5 6 -0.000230829 -0.000674778 -0.000008811 6 6 -0.000288537 -0.000255349 0.000051007 7 1 -0.000028983 -0.000021219 0.000004359 8 6 -0.000310864 -0.000732100 -0.000000135 9 6 -0.000125237 0.000018375 -0.000213782 10 1 0.000014927 0.000091763 -0.000025631 11 1 0.000016793 -0.000006957 -0.000024695 12 1 -0.000009505 0.000036029 0.000008394 13 1 -0.000008544 -0.000075954 -0.000005784 14 1 -0.000004187 0.000012348 0.000004829 15 1 -0.000008459 0.000062087 0.000014891 16 1 -0.000022919 0.000040231 0.000015176 17 1 -0.000022783 0.000188900 0.000259676 18 5 0.001489232 0.001339236 -0.000049485 19 1 -0.000103427 0.000129552 -0.000298568 20 1 0.000277864 -0.000066798 -0.000032588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001489232 RMS 0.000325046 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000167( 1) 3 C 2 0.000399( 2) 1 0.001682( 20) 4 C 3 0.000625( 3) 2 0.002507( 21) 1 -0.000172( 38) 0 5 C 4 0.000172( 4) 3 0.002058( 22) 2 0.000651( 39) 0 6 C 1 -0.000036( 5) 2 0.000769( 23) 3 -0.001335( 40) 0 7 H 6 -0.000004( 6) 1 -0.000059( 24) 2 -0.000038( 41) 0 8 C 5 0.001185( 7) 6 0.000876( 25) 1 0.002413( 42) 0 9 C 8 -0.000215( 8) 5 0.000189( 26) 6 -0.000671( 43) 0 10 H 9 -0.000008( 9) 8 -0.000062( 27) 5 0.000161( 44) 0 11 H 9 -0.000020( 10) 8 0.000045( 28) 5 0.000015( 45) 0 12 H 8 -0.000007( 11) 5 -0.000024( 29) 6 0.000066( 46) 0 13 H 4 -0.000012( 12) 5 -0.000000( 30) 6 -0.000134( 47) 0 14 H 3 0.000005( 13) 4 0.000009( 31) 5 0.000022( 48) 0 15 H 2 0.000015( 14) 1 0.000017( 32) 6 -0.000110( 49) 0 16 H 1 0.000012( 15) 2 -0.000051( 33) 3 0.000071( 50) 0 17 H 9 0.000187( 16) 2 -0.000724( 34) 3 0.000424( 51) 0 18 B 8 0.002070( 17) 2 0.002267( 35) 3 -0.000812( 52) 0 19 H 18 -0.000104( 18) 1 -0.000329( 36) 2 -0.000931( 53) 0 20 H 18 0.000078( 19) 19 0.000354( 37) 1 0.000426( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002507309 RMS 0.000833495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt250 Step number 1 out of a maximum of 20 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.60500 # OF POINTS ALONG THE PATH = 250 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358787 -0.062985 -0.254880 2 6 0 -2.351602 -0.062616 1.134208 3 6 0 -1.136627 -0.066097 1.818021 4 6 0 0.060272 -0.086901 1.119196 5 6 0 0.065025 -0.106064 -0.280230 6 6 0 -1.157840 -0.076327 -0.955347 7 1 0 -1.167069 -0.074873 -2.039688 8 6 0 1.296266 -0.214765 -1.081622 9 6 0 2.505186 -0.674946 -0.649400 10 1 0 3.268544 -0.963573 -1.356799 11 1 0 2.654024 -0.990698 0.373891 12 1 0 1.158873 -0.088003 -2.148366 13 1 0 0.995975 -0.068248 1.664305 14 1 0 -1.125421 -0.048168 2.901291 15 1 0 -3.284779 -0.049774 1.684322 16 1 0 -3.297571 -0.049512 -0.795409 17 1 0 3.677519 1.041909 -0.150975 18 5 0 2.658950 1.271839 -0.757019 19 1 0 1.889045 1.889661 -0.089511 20 1 0 2.835446 1.590486 -1.893678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389106 0.000000 3 C 2.406367 1.394194 0.000000 4 C 2.782175 2.412042 1.386130 0.000000 5 C 2.424327 2.800465 2.418310 1.399565 0.000000 6 C 1.390362 2.406552 2.773469 2.405751 1.397163 7 H 2.146130 3.387755 3.857839 3.388961 2.148189 8 C 3.750460 4.270830 3.788007 2.527376 1.473091 9 C 4.918167 5.210047 4.440908 3.074302 2.532647 10 H 5.804493 6.213121 5.503679 4.146338 3.486669 11 H 5.136562 5.147398 4.160461 2.846029 2.813071 12 H 3.994978 4.806180 4.582797 3.447301 2.164893 13 H 3.864935 3.389292 2.138136 1.083066 2.156227 14 H 3.388631 2.150886 1.083476 2.140848 3.397439 15 H 2.148985 1.083333 2.152370 3.392655 3.883789 16 H 1.083360 2.149058 3.391161 3.865517 3.402302 17 H 6.137472 6.262744 5.317953 3.996501 3.792712 18 B 5.216472 5.519342 4.777794 3.481305 2.975633 19 H 4.678060 4.826174 4.076562 2.951640 2.710413 20 H 5.692072 6.229470 5.683164 4.426356 3.627221 6 7 8 9 10 6 C 0.000000 7 H 1.084381 0.000000 8 C 2.461249 2.646786 0.000000 9 C 3.724206 3.972209 1.363844 0.000000 10 H 4.532245 4.575017 2.127515 1.080016 0.000000 11 H 4.139233 4.611382 2.136374 1.081192 1.836752 12 H 2.605876 2.328516 1.083000 2.098561 2.417419 13 H 3.391395 4.289331 2.766181 2.828256 3.885003 14 H 3.856877 4.941226 4.664323 5.116792 6.186778 15 H 3.390048 4.284107 5.353843 6.273817 7.282135 16 H 2.145868 2.467370 4.605710 5.838191 6.653160 17 H 5.027739 5.318314 2.848806 2.137845 2.375548 18 B 4.052749 4.254091 2.042612 1.955811 2.393409 19 H 3.728041 4.123398 2.400891 2.696352 3.413207 20 H 4.427761 4.337610 2.507478 2.605664 2.645569 11 12 13 14 15 11 H 0.000000 12 H 3.067917 0.000000 13 H 2.294605 3.816201 0.000000 14 H 4.643309 5.542438 2.455780 0.000000 15 H 6.154018 5.868305 4.280840 2.478677 0.000000 16 H 6.137962 4.657453 4.948240 4.287637 2.479764 17 H 2.335491 3.407322 3.423210 5.794206 7.282422 18 B 2.529438 2.456673 3.228642 5.426520 6.560085 19 H 3.016024 2.946725 2.776121 4.667663 5.803132 20 H 3.440537 2.386019 4.335239 6.431593 7.276654 16 17 18 19 20 16 H 0.000000 17 H 7.089314 0.000000 18 B 6.101441 1.207327 0.000000 19 H 5.582085 1.980176 1.191648 0.000000 20 H 6.442801 2.011725 1.193600 2.059175 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8537865 1.0535507 0.9233258 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.5422032649 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.41D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000012 0.000087 -0.000023 Rot= 1.000000 0.000023 0.000009 -0.000012 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372242381 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21522470D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.47D-02 4.37D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.66D-04 3.77D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-09 5.46D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.45D-12 2.26D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.21D-15 8.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 342 with 63 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 -0.000228179 0.000187294 0.000112636 2 6 -0.000133745 0.000334991 0.000119859 3 6 -0.000100919 -0.000026941 0.000060543 4 6 -0.000141213 -0.000589233 0.000002502 5 6 -0.000218270 -0.000648625 -0.000008523 6 6 -0.000274467 -0.000254071 0.000051139 7 1 -0.000027804 -0.000021282 0.000004362 8 6 -0.000283827 -0.000656491 0.000000574 9 6 -0.000112314 0.000032817 -0.000195175 10 1 0.000014875 0.000087888 -0.000022963 11 1 0.000014642 -0.000007147 -0.000023112 12 1 -0.000008063 0.000036868 0.000008184 13 1 -0.000008303 -0.000075577 -0.000005337 14 1 -0.000003729 0.000010293 0.000004728 15 1 -0.000007995 0.000062449 0.000014514 16 1 -0.000021679 0.000039506 0.000014718 17 1 -0.000034744 0.000178908 0.000259218 18 5 0.001397178 0.001252458 -0.000068976 19 1 -0.000101978 0.000126327 -0.000299152 20 1 0.000280534 -0.000070430 -0.000029739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397178 RMS 0.000306892 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000168( 1) 3 C 2 0.000372( 2) 1 0.001577( 20) 4 C 3 0.000589( 3) 2 0.002349( 21) 1 -0.000052( 38) 0 5 C 4 0.000165( 4) 3 0.001938( 22) 2 0.000708( 39) 0 6 C 1 -0.000025( 5) 2 0.000743( 23) 3 -0.001246( 40) 0 7 H 6 -0.000004( 6) 1 -0.000057( 24) 2 -0.000038( 41) 0 8 C 5 0.001131( 7) 6 0.000869( 25) 1 0.002347( 42) 0 9 C 8 -0.000209( 8) 5 0.000124( 26) 6 -0.000694( 43) 0 10 H 9 -0.000008( 9) 8 -0.000057( 27) 5 0.000154( 44) 0 11 H 9 -0.000018( 10) 8 0.000040( 28) 5 0.000016( 45) 0 12 H 8 -0.000007( 11) 5 -0.000021( 29) 6 0.000068( 46) 0 13 H 4 -0.000012( 12) 5 0.000000( 30) 6 -0.000133( 47) 0 14 H 3 0.000005( 13) 4 0.000008( 31) 5 0.000018( 48) 0 15 H 2 0.000015( 14) 1 0.000017( 32) 6 -0.000110( 49) 0 16 H 1 0.000012( 15) 2 -0.000049( 33) 3 0.000070( 50) 0 17 H 9 0.000172( 16) 2 -0.000739( 34) 3 0.000426( 51) 0 18 B 8 0.001940( 17) 2 0.002253( 35) 3 -0.000803( 52) 0 19 H 18 -0.000107( 18) 1 -0.000330( 36) 2 -0.000932( 53) 0 20 H 18 0.000074( 19) 19 0.000361( 37) 1 0.000431( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002348670 RMS 0.000800713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt251 Step number 1 out of a maximum of 20 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.64415 # OF POINTS ALONG THE PATH = 251 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359225 -0.062618 -0.254659 2 6 0 -2.351859 -0.061954 1.134442 3 6 0 -1.136821 -0.066160 1.818140 4 6 0 0.060000 -0.088059 1.119200 5 6 0 0.064606 -0.107319 -0.280246 6 6 0 -1.158368 -0.076826 -0.955246 7 1 0 -1.167708 -0.075372 -2.039586 8 6 0 1.295732 -0.215993 -1.081616 9 6 0 2.504972 -0.674867 -0.649767 10 1 0 3.268917 -0.961550 -1.357328 11 1 0 2.654343 -0.990870 0.373366 12 1 0 1.158701 -0.087115 -2.148204 13 1 0 0.995786 -0.070019 1.664186 14 1 0 -1.125504 -0.047950 2.901401 15 1 0 -3.284965 -0.048305 1.684660 16 1 0 -3.298068 -0.048592 -0.795069 17 1 0 3.676715 1.045973 -0.144784 18 5 0 2.661865 1.274433 -0.757200 19 1 0 1.886469 1.892729 -0.096405 20 1 0 2.842073 1.588814 -1.894460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389121 0.000000 3 C 2.406404 1.394194 0.000000 4 C 2.782226 2.412048 1.386137 0.000000 5 C 2.424379 2.800483 2.418336 1.399587 0.000000 6 C 1.390353 2.406541 2.773490 2.405800 1.397219 7 H 2.146121 3.387749 3.857860 3.389005 2.148231 8 C 3.750479 4.270780 3.787922 2.527250 1.472981 9 C 4.918472 5.210361 4.441142 3.074325 2.532595 10 H 5.805165 6.213800 5.504167 4.146484 3.486750 11 H 5.137308 5.148221 4.161176 2.846393 2.813291 12 H 3.995237 4.806291 4.582767 3.447184 2.164883 13 H 3.864986 3.389309 2.138160 1.083065 2.156224 14 H 3.388657 2.150881 1.083473 2.140857 3.397465 15 H 2.148990 1.083334 2.152360 3.392655 3.883808 16 H 1.083359 2.149070 3.391188 3.865566 3.402363 17 H 6.137884 6.261599 5.316017 3.995537 3.794174 18 B 5.220307 5.522832 4.781170 3.485250 2.980348 19 H 4.677002 4.826924 4.079585 2.955877 2.711673 20 H 5.698217 6.235079 5.688052 4.431025 3.632750 6 7 8 9 10 6 C 0.000000 7 H 1.084380 0.000000 8 C 2.461289 2.646888 0.000000 9 C 3.724383 3.972350 1.363568 0.000000 10 H 4.532688 4.575416 2.127283 1.080020 0.000000 11 H 4.139741 4.611784 2.136172 1.081190 1.836807 12 H 2.606159 2.328973 1.083050 2.098383 2.417258 13 H 3.391438 4.289365 2.765991 2.828049 3.884778 14 H 3.856896 4.941243 4.664231 5.117047 6.187275 15 H 3.390034 4.284100 5.353801 6.274192 7.282930 16 H 2.145873 2.467381 4.605772 5.838545 6.653941 17 H 5.029469 5.321290 2.852945 2.142260 2.380485 18 B 4.057007 4.258183 2.047666 1.958552 2.393384 19 H 3.726633 4.120361 2.401316 2.698388 3.412916 20 H 4.433961 4.343837 2.511815 2.605216 2.641036 11 12 13 14 15 11 H 0.000000 12 H 3.067904 0.000000 13 H 2.294558 3.815908 0.000000 14 H 4.644061 5.542350 2.455821 0.000000 15 H 6.154941 5.868434 4.280854 2.478655 0.000000 16 H 6.138756 4.657816 4.948290 4.287648 2.479764 17 H 2.337189 3.411448 3.421285 5.791132 7.280748 18 B 2.531765 2.459311 3.232102 5.429385 6.563315 19 H 3.020837 2.942670 2.783051 4.671729 5.803751 20 H 3.439920 2.388905 4.338717 6.435911 7.282228 16 17 18 19 20 16 H 0.000000 17 H 7.090031 0.000000 18 B 6.105132 1.207132 0.000000 19 H 5.579990 1.980989 1.191713 0.000000 20 H 6.449115 2.013125 1.193596 2.058772 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8512080 1.0528075 0.9228801 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.4676009162 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.42D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000012 0.000085 -0.000022 Rot= 1.000000 0.000023 0.000010 -0.000011 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372276588 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21496920D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.47D-02 4.37D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.66D-04 3.77D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-09 5.44D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.46D-12 2.28D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.23D-15 8.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 342 with 63 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 -0.000215593 0.000183920 0.000110566 2 6 -0.000126859 0.000334045 0.000117643 3 6 -0.000095573 -0.000036691 0.000059081 4 6 -0.000134537 -0.000583085 0.000002218 5 6 -0.000206086 -0.000622237 -0.000007941 6 6 -0.000260419 -0.000250748 0.000051041 7 1 -0.000026581 -0.000021100 0.000004347 8 6 -0.000258945 -0.000586835 0.000001404 9 6 -0.000100949 0.000045296 -0.000177713 10 1 0.000014778 0.000084175 -0.000020465 11 1 0.000012601 -0.000007341 -0.000021611 12 1 -0.000006744 0.000037640 0.000008000 13 1 -0.000008018 -0.000074977 -0.000004903 14 1 -0.000003293 0.000008317 0.000004632 15 1 -0.000007496 0.000062420 0.000014100 16 1 -0.000020450 0.000038750 0.000014246 17 1 -0.000046268 0.000170151 0.000258661 18 5 0.001308927 0.001169339 -0.000086477 19 1 -0.000100973 0.000122945 -0.000300003 20 1 0.000282479 -0.000073984 -0.000026827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308927 RMS 0.000289683 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000168( 1) 3 C 2 0.000345( 2) 1 0.001472( 20) 4 C 3 0.000551( 3) 2 0.002189( 21) 1 0.000059( 38) 0 5 C 4 0.000158( 4) 3 0.001817( 22) 2 0.000757( 39) 0 6 C 1 -0.000014( 5) 2 0.000716( 23) 3 -0.001159( 40) 0 7 H 6 -0.000004( 6) 1 -0.000054( 24) 2 -0.000038( 41) 0 8 C 5 0.001076( 7) 6 0.000860( 25) 1 0.002276( 42) 0 9 C 8 -0.000204( 8) 5 0.000062( 26) 6 -0.000715( 43) 0 10 H 9 -0.000008( 9) 8 -0.000051( 27) 5 0.000148( 44) 0 11 H 9 -0.000017( 10) 8 0.000036( 28) 5 0.000016( 45) 0 12 H 8 -0.000007( 11) 5 -0.000018( 29) 6 0.000070( 46) 0 13 H 4 -0.000011( 12) 5 0.000001( 30) 6 -0.000132( 47) 0 14 H 3 0.000005( 13) 4 0.000007( 31) 5 0.000015( 48) 0 15 H 2 0.000014( 14) 1 0.000017( 32) 6 -0.000110( 49) 0 16 H 1 0.000011( 15) 2 -0.000046( 33) 3 0.000068( 50) 0 17 H 9 0.000158( 16) 2 -0.000754( 34) 3 0.000427( 51) 0 18 B 8 0.001815( 17) 2 0.002236( 35) 3 -0.000792( 52) 0 19 H 18 -0.000109( 18) 1 -0.000332( 36) 2 -0.000933( 53) 0 20 H 18 0.000071( 19) 19 0.000368( 37) 1 0.000435( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002275857 RMS 0.000768537 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt252 Step number 1 out of a maximum of 20 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.68329 # OF POINTS ALONG THE PATH = 252 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359654 -0.062245 -0.254435 2 6 0 -2.352112 -0.061272 1.134680 3 6 0 -1.137012 -0.066244 1.818260 4 6 0 0.059731 -0.089246 1.119204 5 6 0 0.064197 -0.108566 -0.280262 6 6 0 -1.158888 -0.077335 -0.955142 7 1 0 -1.168342 -0.075882 -2.039480 8 6 0 1.295227 -0.217131 -1.081609 9 6 0 2.504771 -0.674761 -0.650113 10 1 0 3.269301 -0.959541 -1.357817 11 1 0 2.654626 -0.991052 0.372858 12 1 0 1.158553 -0.086177 -2.148041 13 1 0 0.995597 -0.071839 1.664072 14 1 0 -1.125579 -0.047770 2.901513 15 1 0 -3.285145 -0.046786 1.685001 16 1 0 -3.298554 -0.047656 -0.794728 17 1 0 3.675621 1.049982 -0.138365 18 5 0 2.664696 1.276941 -0.757425 19 1 0 1.883807 1.895833 -0.103572 20 1 0 2.848988 1.586997 -1.895212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389136 0.000000 3 C 2.406436 1.394193 0.000000 4 C 2.782272 2.412055 1.386146 0.000000 5 C 2.424431 2.800508 2.418364 1.399607 0.000000 6 C 1.390345 2.406533 2.773510 2.405844 1.397274 7 H 2.146112 3.387745 3.857879 3.389045 2.148271 8 C 3.750515 4.270750 3.787848 2.527130 1.472881 9 C 4.918777 5.210678 4.441367 3.074335 2.532542 10 H 5.805836 6.214476 5.504637 4.146611 3.486829 11 H 5.138014 5.149008 4.161847 2.846712 2.813480 12 H 3.995510 4.806417 4.582745 3.447072 2.164882 13 H 3.865032 3.389325 2.138183 1.083065 2.156221 14 H 3.388681 2.150875 1.083471 2.140866 3.397493 15 H 2.148996 1.083335 2.152351 3.392658 3.883834 16 H 1.083357 2.149082 3.391212 3.865611 3.402423 17 H 6.138002 6.260120 5.313735 3.994244 3.795360 18 B 5.224032 5.526232 4.784483 3.489133 2.984947 19 H 4.675873 4.827685 4.082712 2.960233 2.712898 20 H 5.704569 6.240872 5.693090 4.435815 3.638415 6 7 8 9 10 6 C 0.000000 7 H 1.084380 0.000000 8 C 2.461344 2.647006 0.000000 9 C 3.724561 3.972500 1.363309 0.000000 10 H 4.533132 4.575827 2.127071 1.080023 0.000000 11 H 4.140211 4.612157 2.135976 1.081188 1.836859 12 H 2.606457 2.329449 1.083100 2.098218 2.417121 13 H 3.391478 4.289399 2.765801 2.827822 3.884528 14 H 3.856913 4.941258 4.664145 5.117286 6.187745 15 H 3.390024 4.284094 5.353780 6.274571 7.283723 16 H 2.145877 2.467389 4.605849 5.838901 6.654722 17 H 5.030949 5.324076 2.856845 2.146512 2.385444 18 B 4.061151 4.262156 2.052509 1.961181 2.393297 19 H 3.725125 4.117161 2.401583 2.700418 3.412607 20 H 4.440361 4.350278 2.516148 2.604670 2.636345 11 12 13 14 15 11 H 0.000000 12 H 3.067892 0.000000 13 H 2.294464 3.815621 0.000000 14 H 4.644764 5.542268 2.455856 0.000000 15 H 6.155830 5.868579 4.280867 2.478634 0.000000 16 H 6.139512 4.658191 4.948335 4.287659 2.479766 17 H 2.338718 3.415448 3.419034 5.787698 7.278725 18 B 2.534055 2.461782 3.235544 5.432208 6.566453 19 H 3.025765 2.938402 2.790200 4.675954 5.804380 20 H 3.439223 2.391862 4.342269 6.440359 7.287988 16 17 18 19 20 16 H 0.000000 17 H 7.090469 0.000000 18 B 6.108707 1.206945 0.000000 19 H 5.577787 1.981735 1.191780 0.000000 20 H 6.455651 2.014502 1.193590 2.058380 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8487417 1.0520811 0.9224432 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.3953979159 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.42D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000011 0.000084 -0.000020 Rot= 1.000000 0.000023 0.000011 -0.000011 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372309566 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21466898D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.47D-02 4.37D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.66D-04 3.77D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-09 5.42D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.47D-12 2.29D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.26D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 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 -0.000203112 0.000180638 0.000108176 2 6 -0.000119668 0.000331237 0.000115088 3 6 -0.000090039 -0.000045771 0.000057673 4 6 -0.000127658 -0.000575273 0.000002217 5 6 -0.000194295 -0.000595795 -0.000007137 6 6 -0.000246501 -0.000245548 0.000050750 7 1 -0.000025331 -0.000020687 0.000004317 8 6 -0.000236054 -0.000522859 0.000002317 9 6 -0.000090935 0.000055952 -0.000161318 10 1 0.000014640 0.000080601 -0.000018128 11 1 0.000010676 -0.000007525 -0.000020183 12 1 -0.000005537 0.000038315 0.000007834 13 1 -0.000007699 -0.000074174 -0.000004484 14 1 -0.000002879 0.000006430 0.000004541 15 1 -0.000006975 0.000062025 0.000013662 16 1 -0.000019239 0.000037972 0.000013765 17 1 -0.000057362 0.000162498 0.000257975 18 5 0.001224509 0.001089966 -0.000102150 19 1 -0.000100313 0.000119429 -0.000301065 20 1 0.000283772 -0.000077431 -0.000023851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224509 RMS 0.000273397 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000168( 1) 3 C 2 0.000319( 2) 1 0.001367( 20) 4 C 3 0.000514( 3) 2 0.002031( 21) 1 0.000158( 38) 0 5 C 4 0.000151( 4) 3 0.001696( 22) 2 0.000799( 39) 0 6 C 1 -0.000005( 5) 2 0.000688( 23) 3 -0.001075( 40) 0 7 H 6 -0.000004( 6) 1 -0.000052( 24) 2 -0.000037( 41) 0 8 C 5 0.001021( 7) 6 0.000848( 25) 1 0.002200( 42) 0 9 C 8 -0.000200( 8) 5 0.000003( 26) 6 -0.000732( 43) 0 10 H 9 -0.000009( 9) 8 -0.000046( 27) 5 0.000142( 44) 0 11 H 9 -0.000016( 10) 8 0.000032( 28) 5 0.000017( 45) 0 12 H 8 -0.000008( 11) 5 -0.000015( 29) 6 0.000071( 46) 0 13 H 4 -0.000011( 12) 5 0.000001( 30) 6 -0.000131( 47) 0 14 H 3 0.000005( 13) 4 0.000006( 31) 5 0.000011( 48) 0 15 H 2 0.000013( 14) 1 0.000017( 32) 6 -0.000109( 49) 0 16 H 1 0.000010( 15) 2 -0.000044( 33) 3 0.000067( 50) 0 17 H 9 0.000146( 16) 2 -0.000769( 34) 3 0.000426( 51) 0 18 B 8 0.001695( 17) 2 0.002215( 35) 3 -0.000781( 52) 0 19 H 18 -0.000112( 18) 1 -0.000335( 36) 2 -0.000934( 53) 0 20 H 18 0.000067( 19) 19 0.000374( 37) 1 0.000438( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002214632 RMS 0.000737180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt253 Step number 1 out of a maximum of 20 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.72244 # OF POINTS ALONG THE PATH = 253 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360072 -0.061865 -0.254208 2 6 0 -2.352358 -0.060574 1.134921 3 6 0 -1.137197 -0.066351 1.818381 4 6 0 0.059468 -0.090458 1.119209 5 6 0 0.063797 -0.109802 -0.280276 6 6 0 -1.159396 -0.077849 -0.955035 7 1 0 -1.168966 -0.076397 -2.039372 8 6 0 1.294751 -0.218179 -1.081599 9 6 0 2.504584 -0.674630 -0.650438 10 1 0 3.269694 -0.957548 -1.358266 11 1 0 2.654872 -0.991246 0.372367 12 1 0 1.158429 -0.085190 -2.147874 13 1 0 0.995411 -0.073701 1.663965 14 1 0 -1.125648 -0.047631 2.901627 15 1 0 -3.285319 -0.045227 1.685343 16 1 0 -3.299027 -0.046706 -0.794387 17 1 0 3.674231 1.053949 -0.131725 18 5 0 2.667436 1.279360 -0.757693 19 1 0 1.881052 1.898966 -0.111016 20 1 0 2.856178 1.585032 -1.895930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389151 0.000000 3 C 2.406464 1.394190 0.000000 4 C 2.782313 2.412062 1.386156 0.000000 5 C 2.424484 2.800538 2.418395 1.399625 0.000000 6 C 1.390338 2.406528 2.773529 2.405884 1.397327 7 H 2.146102 3.387743 3.857896 3.389082 2.148311 8 C 3.750565 4.270738 3.787784 2.527013 1.472790 9 C 4.919081 5.210993 4.441581 3.074329 2.532487 10 H 5.806501 6.215143 5.505089 4.146719 3.486905 11 H 5.138677 5.149756 4.162472 2.846983 2.813637 12 H 3.995794 4.806555 4.582732 3.446966 2.164890 13 H 3.865074 3.389338 2.138204 1.083065 2.156219 14 H 3.388702 2.150868 1.083470 2.140875 3.397521 15 H 2.149003 1.083336 2.152342 3.392662 3.883865 16 H 1.083356 2.149094 3.391232 3.865650 3.402482 17 H 6.137822 6.258300 5.311104 3.992620 3.796263 18 B 5.227640 5.529533 4.787726 3.492944 2.989419 19 H 4.674665 4.828448 4.085935 2.964697 2.714076 20 H 5.711111 6.246833 5.698264 4.440711 3.644199 6 7 8 9 10 6 C 0.000000 7 H 1.084379 0.000000 8 C 2.461411 2.647136 0.000000 9 C 3.724738 3.972655 1.363064 0.000000 10 H 4.533575 4.576247 2.126878 1.080026 0.000000 11 H 4.140643 4.612501 2.135785 1.081185 1.836908 12 H 2.606766 2.329940 1.083148 2.098067 2.417008 13 H 3.391515 4.289433 2.765611 2.827575 3.884254 14 H 3.856929 4.941272 4.664066 5.117507 6.188188 15 H 3.390017 4.284089 5.353777 6.274950 7.284510 16 H 2.145880 2.467393 4.605941 5.839256 6.655501 17 H 5.032172 5.326665 2.860507 2.150610 2.390434 18 B 4.065169 4.266000 2.057134 1.963696 2.393149 19 H 3.723505 4.113784 2.401684 2.702437 3.412277 20 H 4.446942 4.356915 2.520468 2.604024 2.631500 11 12 13 14 15 11 H 0.000000 12 H 3.067880 0.000000 13 H 2.294325 3.815341 0.000000 14 H 4.645417 5.542191 2.455886 0.000000 15 H 6.156681 5.868735 4.280878 2.478615 0.000000 16 H 6.140226 4.658576 4.948376 4.287668 2.479768 17 H 2.340091 3.419321 3.416456 5.783903 7.276350 18 B 2.536305 2.464082 3.238961 5.434980 6.569493 19 H 3.030805 2.933914 2.797558 4.680331 5.805013 20 H 3.438444 2.394884 4.345883 6.444926 7.293919 16 17 18 19 20 16 H 0.000000 17 H 7.090620 0.000000 18 B 6.112158 1.206765 0.000000 19 H 5.575469 1.982416 1.191848 0.000000 20 H 6.462393 2.015856 1.193584 2.057995 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8463900 1.0513740 0.9220169 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.3257790775 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.43D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000011 0.000083 -0.000019 Rot= 1.000000 0.000024 0.000012 -0.000011 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372341411 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21432547D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.47D-02 4.37D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.66D-04 3.76D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-09 5.39D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.48D-12 2.30D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.29D-15 8.56D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 342 with 63 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 -0.000190828 0.000177472 0.000105547 2 6 -0.000112294 0.000326709 0.000112281 3 6 -0.000084397 -0.000054189 0.000056312 4 6 -0.000120663 -0.000565990 0.000002429 5 6 -0.000182909 -0.000569447 -0.000006180 6 6 -0.000232807 -0.000238659 0.000050297 7 1 -0.000024072 -0.000020062 0.000004275 8 6 -0.000214992 -0.000464262 0.000003281 9 6 -0.000082086 0.000064935 -0.000145904 10 1 0.000014468 0.000077145 -0.000015939 11 1 0.000008871 -0.000007691 -0.000018821 12 1 -0.000004436 0.000038868 0.000007681 13 1 -0.000007352 -0.000073191 -0.000004082 14 1 -0.000002486 0.000004634 0.000004453 15 1 -0.000006440 0.000061291 0.000013209 16 1 -0.000018056 0.000037184 0.000013282 17 1 -0.000068024 0.000155828 0.000257132 18 5 0.001143927 0.001014366 -0.000116154 19 1 -0.000099906 0.000115800 -0.000302283 20 1 0.000284480 -0.000080743 -0.000020812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001143927 RMS 0.000258009 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000167( 1) 3 C 2 0.000293( 2) 1 0.001265( 20) 4 C 3 0.000478( 3) 2 0.001875( 21) 1 0.000248( 38) 0 5 C 4 0.000144( 4) 3 0.001576( 22) 2 0.000834( 39) 0 6 C 1 0.000004( 5) 2 0.000661( 23) 3 -0.000994( 40) 0 7 H 6 -0.000004( 6) 1 -0.000049( 24) 2 -0.000036( 41) 0 8 C 5 0.000966( 7) 6 0.000834( 25) 1 0.002120( 42) 0 9 C 8 -0.000197( 8) 5 -0.000054( 26) 6 -0.000747( 43) 0 10 H 9 -0.000009( 9) 8 -0.000041( 27) 5 0.000136( 44) 0 11 H 9 -0.000014( 10) 8 0.000028( 28) 5 0.000017( 45) 0 12 H 8 -0.000008( 11) 5 -0.000013( 29) 6 0.000072( 46) 0 13 H 4 -0.000010( 12) 5 0.000002( 30) 6 -0.000129( 47) 0 14 H 3 0.000004( 13) 4 0.000005( 31) 5 0.000008( 48) 0 15 H 2 0.000013( 14) 1 0.000016( 32) 6 -0.000108( 49) 0 16 H 1 0.000009( 15) 2 -0.000042( 33) 3 0.000066( 50) 0 17 H 9 0.000134( 16) 2 -0.000785( 34) 3 0.000424( 51) 0 18 B 8 0.001580( 17) 2 0.002191( 35) 3 -0.000769( 52) 0 19 H 18 -0.000115( 18) 1 -0.000337( 36) 2 -0.000935( 53) 0 20 H 18 0.000064( 19) 19 0.000379( 37) 1 0.000440( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002190947 RMS 0.000706827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt254 Step number 1 out of a maximum of 20 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.76158 # OF POINTS ALONG THE PATH = 254 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360478 -0.061479 -0.253979 2 6 0 -2.352596 -0.059864 1.135164 3 6 0 -1.137376 -0.066478 1.818503 4 6 0 0.059211 -0.091688 1.119214 5 6 0 0.063409 -0.111022 -0.280288 6 6 0 -1.159892 -0.078364 -0.954926 7 1 0 -1.169579 -0.076910 -2.039261 8 6 0 1.294302 -0.219139 -1.081588 9 6 0 2.504408 -0.674478 -0.650741 10 1 0 3.270095 -0.955577 -1.358675 11 1 0 2.655080 -0.991450 0.371894 12 1 0 1.158329 -0.084158 -2.147705 13 1 0 0.995228 -0.075598 1.663865 14 1 0 -1.125708 -0.047532 2.901743 15 1 0 -3.285485 -0.043638 1.685684 16 1 0 -3.299486 -0.045745 -0.794047 17 1 0 3.672539 1.057882 -0.124871 18 5 0 2.670079 1.281683 -0.758002 19 1 0 1.878199 1.902116 -0.118736 20 1 0 2.863627 1.582919 -1.896607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389166 0.000000 3 C 2.406488 1.394186 0.000000 4 C 2.782349 2.412069 1.386168 0.000000 5 C 2.424536 2.800571 2.418428 1.399642 0.000000 6 C 1.390330 2.406525 2.773546 2.405919 1.397379 7 H 2.146092 3.387741 3.857912 3.389116 2.148350 8 C 3.750628 4.270740 3.787729 2.526900 1.472708 9 C 4.919381 5.211305 4.441782 3.074309 2.532429 10 H 5.807160 6.215801 5.505520 4.146807 3.486979 11 H 5.139298 5.150461 4.163049 2.847208 2.813761 12 H 3.996087 4.806704 4.582726 3.446865 2.164905 13 H 3.865111 3.389350 2.138222 1.083065 2.156217 14 H 3.388721 2.150862 1.083468 2.140885 3.397551 15 H 2.149012 1.083337 2.152333 3.392667 3.883900 16 H 1.083355 2.149106 3.391249 3.865686 3.402539 17 H 6.137338 6.256140 5.308123 3.990664 3.796881 18 B 5.231121 5.532729 4.790891 3.496673 2.993755 19 H 4.673369 4.829208 4.089248 2.969258 2.715195 20 H 5.717826 6.252947 5.703558 4.445698 3.650088 6 7 8 9 10 6 C 0.000000 7 H 1.084379 0.000000 8 C 2.461489 2.647278 0.000000 9 C 3.724913 3.972815 1.362835 0.000000 10 H 4.534015 4.576675 2.126705 1.080029 0.000000 11 H 4.141037 4.612815 2.135600 1.081182 1.836953 12 H 2.607087 2.330443 1.083196 2.097929 2.416918 13 H 3.391550 4.289467 2.765422 2.827310 3.883958 14 H 3.856943 4.941285 4.663992 5.117709 6.188601 15 H 3.390011 4.284085 5.353789 6.275326 7.285285 16 H 2.145882 2.467394 4.606044 5.839609 6.656274 17 H 5.033133 5.329047 2.863931 2.154562 2.395464 18 B 4.069052 4.269704 2.061538 1.966092 2.392939 19 H 3.721761 4.110220 2.401613 2.704442 3.411925 20 H 4.453686 4.363729 2.524767 2.603278 2.626508 11 12 13 14 15 11 H 0.000000 12 H 3.067868 0.000000 13 H 2.294141 3.815067 0.000000 14 H 4.646017 5.542119 2.455911 0.000000 15 H 6.157492 5.868901 4.280888 2.478598 0.000000 16 H 6.140898 4.658967 4.948413 4.287677 2.479772 17 H 2.341315 3.423063 3.413553 5.779749 7.273621 18 B 2.538508 2.466209 3.242341 5.437697 6.572429 19 H 3.035949 2.929200 2.805113 4.684856 5.805646 20 H 3.437580 2.397965 4.349546 6.449598 7.300005 16 17 18 19 20 16 H 0.000000 17 H 7.090481 0.000000 18 B 6.115478 1.206593 0.000000 19 H 5.573027 1.983034 1.191920 0.000000 20 H 6.469323 2.017189 1.193577 2.057615 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8441550 1.0506881 0.9216025 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.2589020539 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.43D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000011 0.000082 -0.000018 Rot= 1.000000 0.000024 0.000013 -0.000010 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372372213 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21393964D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.47D-02 4.37D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.66D-04 3.76D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-09 5.35D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.49D-12 2.32D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.32D-15 8.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 342 with 63 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 -0.000178817 0.000174434 0.000102750 2 6 -0.000104841 0.000320626 0.000109297 3 6 -0.000078712 -0.000061967 0.000054990 4 6 -0.000113626 -0.000555428 0.000002793 5 6 -0.000171937 -0.000543317 -0.000005129 6 6 -0.000219415 -0.000230277 0.000049710 7 1 -0.000022817 -0.000019247 0.000004222 8 6 -0.000195603 -0.000410722 0.000004267 9 6 -0.000074238 0.000072400 -0.000131386 10 1 0.000014264 0.000073789 -0.000013889 11 1 0.000007187 -0.000007827 -0.000017516 12 1 -0.000003430 0.000039281 0.000007535 13 1 -0.000006986 -0.000072048 -0.000003702 14 1 -0.000002112 0.000002930 0.000004367 15 1 -0.000005900 0.000060251 0.000012748 16 1 -0.000016906 0.000036391 0.000012801 17 1 -0.000078254 0.000150032 0.000256103 18 5 0.001067159 0.000942519 -0.000128641 19 1 -0.000099672 0.000112076 -0.000303605 20 1 0.000284656 -0.000083896 -0.000017716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067159 RMS 0.000243490 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000167( 1) 3 C 2 0.000269( 2) 1 0.001165( 20) 4 C 3 0.000442( 3) 2 0.001721( 21) 1 0.000329( 38) 0 5 C 4 0.000138( 4) 3 0.001457( 22) 2 0.000863( 39) 0 6 C 1 0.000013( 5) 2 0.000633( 23) 3 -0.000916( 40) 0 7 H 6 -0.000004( 6) 1 -0.000047( 24) 2 -0.000034( 41) 0 8 C 5 0.000912( 7) 6 0.000819( 25) 1 0.002037( 42) 0 9 C 8 -0.000194( 8) 5 -0.000108( 26) 6 -0.000759( 43) 0 10 H 9 -0.000009( 9) 8 -0.000037( 27) 5 0.000130( 44) 0 11 H 9 -0.000013( 10) 8 0.000024( 28) 5 0.000018( 45) 0 12 H 8 -0.000008( 11) 5 -0.000011( 29) 6 0.000073( 46) 0 13 H 4 -0.000010( 12) 5 0.000002( 30) 6 -0.000127( 47) 0 14 H 3 0.000004( 13) 4 0.000004( 31) 5 0.000005( 48) 0 15 H 2 0.000012( 14) 1 0.000016( 32) 6 -0.000106( 49) 0 16 H 1 0.000008( 15) 2 -0.000040( 33) 3 0.000064( 50) 0 17 H 9 0.000123( 16) 2 -0.000800( 34) 3 0.000420( 51) 0 18 B 8 0.001471( 17) 2 0.002165( 35) 3 -0.000757( 52) 0 19 H 18 -0.000119( 18) 1 -0.000340( 36) 2 -0.000935( 53) 0 20 H 18 0.000060( 19) 19 0.000384( 37) 1 0.000441( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002165020 RMS 0.000677638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt255 Step number 1 out of a maximum of 20 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03915 NET REACTION COORDINATE UP TO THIS POINT = 1.80073 # OF POINTS ALONG THE PATH = 255 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360869 -0.061087 -0.253749 2 6 0 -2.352825 -0.059146 1.135408 3 6 0 -1.137548 -0.066627 1.818627 4 6 0 0.058962 -0.092933 1.119221 5 6 0 0.063032 -0.112222 -0.280298 6 6 0 -1.160373 -0.078874 -0.954814 7 1 0 -1.170177 -0.077415 -2.039148 8 6 0 1.293882 -0.220015 -1.081573 9 6 0 2.504244 -0.674305 -0.651022 10 1 0 3.270502 -0.953630 -1.359042 11 1 0 2.655251 -0.991663 0.371440 12 1 0 1.158251 -0.083084 -2.147533 13 1 0 0.995049 -0.077523 1.663772 14 1 0 -1.125761 -0.047475 2.901859 15 1 0 -3.285642 -0.042031 1.686025 16 1 0 -3.299929 -0.044774 -0.793709 17 1 0 3.670541 1.061790 -0.117813 18 5 0 2.672622 1.283908 -0.758350 19 1 0 1.875245 1.905275 -0.126733 20 1 0 2.871316 1.580657 -1.897238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389182 0.000000 3 C 2.406510 1.394181 0.000000 4 C 2.782381 2.412077 1.386180 0.000000 5 C 2.424586 2.800608 2.418462 1.399658 0.000000 6 C 1.390323 2.406524 2.773562 2.405950 1.397428 7 H 2.146080 3.387741 3.857928 3.389147 2.148388 8 C 3.750701 4.270755 3.787682 2.526791 1.472634 9 C 4.919674 5.211609 4.441969 3.074274 2.532368 10 H 5.807810 6.216445 5.505930 4.146876 3.487050 11 H 5.139873 5.151122 4.163576 2.847387 2.813854 12 H 3.996387 4.806862 4.582727 3.446768 2.164929 13 H 3.865145 3.389360 2.138240 1.083066 2.156216 14 H 3.388738 2.150854 1.083466 2.140896 3.397580 15 H 2.149021 1.083338 2.152324 3.392674 3.883938 16 H 1.083354 2.149117 3.391263 3.865717 3.402594 17 H 6.136550 6.253638 5.304794 3.988376 3.797213 18 B 5.234469 5.535813 4.793970 3.500312 2.997944 19 H 4.671978 4.829961 4.092645 2.973907 2.716246 20 H 5.724696 6.259196 5.708957 4.450760 3.656063 6 7 8 9 10 6 C 0.000000 7 H 1.084379 0.000000 8 C 2.461576 2.647427 0.000000 9 C 3.725084 3.972977 1.362619 0.000000 10 H 4.534452 4.577110 2.126548 1.080031 0.000000 11 H 4.141392 4.613099 2.135419 1.081179 1.836995 12 H 2.607415 2.330956 1.083243 2.097805 2.416852 13 H 3.391584 4.289501 2.765235 2.827028 3.883639 14 H 3.856957 4.941298 4.663923 5.117892 6.188984 15 H 3.390008 4.284081 5.353814 6.275695 7.286047 16 H 2.145884 2.467392 4.606156 5.839957 6.657040 17 H 5.033828 5.331217 2.867118 2.158376 2.400542 18 B 4.072791 4.273260 2.065716 1.968367 2.392670 19 H 3.719886 4.106458 2.401367 2.706428 3.411550 20 H 4.460575 4.370699 2.529037 2.602432 2.621377 11 12 13 14 15 11 H 0.000000 12 H 3.067858 0.000000 13 H 2.293914 3.814801 0.000000 14 H 4.646565 5.542052 2.455931 0.000000 15 H 6.158259 5.869074 4.280897 2.478583 0.000000 16 H 6.141526 4.659364 4.948446 4.287685 2.479776 17 H 2.342403 3.426675 3.410328 5.775240 7.270539 18 B 2.540660 2.468160 3.245677 5.440352 6.575256 19 H 3.041190 2.924258 2.812853 4.689525 5.806277 20 H 3.436629 2.401099 4.353244 6.454361 7.306232 16 17 18 19 20 16 H 0.000000 17 H 7.090047 0.000000 18 B 6.118661 1.206427 0.000000 19 H 5.570456 1.983591 1.191993 0.000000 20 H 6.476424 2.018499 1.193569 2.057237 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8420378 1.0500254 0.9212014 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.1948964083 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.43D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000012 0.000081 -0.000017 Rot= 1.000000 0.000025 0.000014 -0.000010 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372402058 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21351223D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.47D-02 4.37D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 3.76D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-09 5.31D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.51D-12 2.33D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.35D-15 8.76D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 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 -0.000167141 0.000171529 0.000099844 2 6 -0.000097402 0.000313166 0.000106203 3 6 -0.000073041 -0.000069140 0.000053701 4 6 -0.000106614 -0.000543778 0.000003253 5 6 -0.000161384 -0.000517502 -0.000004036 6 6 -0.000206390 -0.000220607 0.000049012 7 1 -0.000021577 -0.000018266 0.000004160 8 6 -0.000177742 -0.000361909 0.000005253 9 6 -0.000067249 0.000078506 -0.000117680 10 1 0.000014032 0.000070517 -0.000011963 11 1 0.000005622 -0.000007921 -0.000016260 12 1 -0.000002512 0.000039542 0.000007390 13 1 -0.000006607 -0.000070767 -0.000003345 14 1 -0.000001756 0.000001317 0.000004284 15 1 -0.000005362 0.000058939 0.000012288 16 1 -0.000015793 0.000035600 0.000012328 17 1 -0.000088045 0.000145008 0.000254865 18 5 0.000994159 0.000874365 -0.000139751 19 1 -0.000099543 0.000108273 -0.000304976 20 1 0.000284346 -0.000086869 -0.000014571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994159 RMS 0.000229812 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000166( 1) 3 C 2 0.000245( 2) 1 0.001067( 20) 4 C 3 0.000406( 3) 2 0.001572( 21) 1 0.000401( 38) 0 5 C 4 0.000131( 4) 3 0.001341( 22) 2 0.000886( 39) 0 6 C 1 0.000020( 5) 2 0.000606( 23) 3 -0.000841( 40) 0 7 H 6 -0.000004( 6) 1 -0.000044( 24) 2 -0.000033( 41) 0 8 C 5 0.000859( 7) 6 0.000803( 25) 1 0.001951( 42) 0 9 C 8 -0.000192( 8) 5 -0.000159( 26) 6 -0.000769( 43) 0 10 H 9 -0.000009( 9) 8 -0.000033( 27) 5 0.000125( 44) 0 11 H 9 -0.000012( 10) 8 0.000021( 28) 5 0.000018( 45) 0 12 H 8 -0.000008( 11) 5 -0.000009( 29) 6 0.000073( 46) 0 13 H 4 -0.000009( 12) 5 0.000002( 30) 6 -0.000125( 47) 0 14 H 3 0.000004( 13) 4 0.000004( 31) 5 0.000002( 48) 0 15 H 2 0.000011( 14) 1 0.000016( 32) 6 -0.000104( 49) 0 16 H 1 0.000008( 15) 2 -0.000038( 33) 3 0.000063( 50) 0 17 H 9 0.000113( 16) 2 -0.000815( 34) 3 0.000415( 51) 0 18 B 8 0.001366( 17) 2 0.002137( 35) 3 -0.000745( 52) 0 19 H 18 -0.000122( 18) 1 -0.000344( 36) 2 -0.000935( 53) 0 20 H 18 0.000056( 19) 19 0.000388( 37) 1 0.000441( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002137283 RMS 0.000649744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt256 Step number 1 out of a maximum of 20 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 1.83987 # OF POINTS ALONG THE PATH = 256 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361246 -0.060690 -0.253520 2 6 0 -2.353043 -0.058425 1.135651 3 6 0 -1.137712 -0.066796 1.818751 4 6 0 0.058721 -0.094187 1.119228 5 6 0 0.062668 -0.113399 -0.280306 6 6 0 -1.160840 -0.079377 -0.954701 7 1 0 -1.170760 -0.077907 -2.039034 8 6 0 1.293489 -0.220808 -1.081556 9 6 0 2.504091 -0.674114 -0.651280 10 1 0 3.270915 -0.951714 -1.359369 11 1 0 2.655385 -0.991885 0.371007 12 1 0 1.158195 -0.081972 -2.147359 13 1 0 0.994876 -0.079470 1.663685 14 1 0 -1.125805 -0.047460 2.901977 15 1 0 -3.285790 -0.040415 1.686362 16 1 0 -3.300355 -0.043796 -0.793374 17 1 0 3.668236 1.065681 -0.110562 18 5 0 2.675060 1.286031 -0.758736 19 1 0 1.872190 1.908433 -0.135002 20 1 0 2.879228 1.578250 -1.897819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389197 0.000000 3 C 2.406528 1.394175 0.000000 4 C 2.782409 2.412085 1.386194 0.000000 5 C 2.424636 2.800646 2.418496 1.399672 0.000000 6 C 1.390316 2.406525 2.773577 2.405979 1.397476 7 H 2.146069 3.387742 3.857942 3.389175 2.148424 8 C 3.750782 4.270781 3.787643 2.526685 1.472568 9 C 4.919960 5.211904 4.442141 3.074223 2.532304 10 H 5.808447 6.217073 5.506316 4.146925 3.487118 11 H 5.140404 5.151736 4.164053 2.847519 2.813917 12 H 3.996692 4.807027 4.582733 3.446677 2.164960 13 H 3.865176 3.389369 2.138255 1.083067 2.156215 14 H 3.388754 2.150847 1.083465 2.140907 3.397609 15 H 2.149031 1.083339 2.152315 3.392681 3.883978 16 H 1.083353 2.149128 3.391275 3.865745 3.402648 17 H 6.135455 6.250797 5.301122 3.985759 3.797257 18 B 5.237679 5.538781 4.796959 3.503853 3.001981 19 H 4.670490 4.830703 4.096119 2.978632 2.717221 20 H 5.731703 6.265566 5.714445 4.455882 3.662108 6 7 8 9 10 6 C 0.000000 7 H 1.084379 0.000000 8 C 2.461671 2.647585 0.000000 9 C 3.725251 3.973141 1.362418 0.000000 10 H 4.534884 4.577549 2.126409 1.080032 0.000000 11 H 4.141709 4.613355 2.135243 1.081175 1.837033 12 H 2.607750 2.331476 1.083289 2.097694 2.416809 13 H 3.391616 4.289535 2.765049 2.826729 3.883300 14 H 3.856970 4.941309 4.663858 5.118054 6.189337 15 H 3.390007 4.284079 5.353849 6.276055 7.286791 16 H 2.145884 2.467389 4.606277 5.840298 6.657796 17 H 5.034253 5.333168 2.870072 2.162059 2.405673 18 B 4.076380 4.276660 2.069666 1.970520 2.392343 19 H 3.717871 4.102491 2.400943 2.708393 3.411150 20 H 4.467589 4.377808 2.533272 2.601487 2.616117 11 12 13 14 15 11 H 0.000000 12 H 3.067847 0.000000 13 H 2.293646 3.814543 0.000000 14 H 4.647059 5.541989 2.455948 0.000000 15 H 6.158979 5.869254 4.280904 2.478569 0.000000 16 H 6.142109 4.659764 4.948477 4.287692 2.479781 17 H 2.343364 3.430154 3.406785 5.770382 7.267108 18 B 2.542757 2.469937 3.248960 5.442941 6.577971 19 H 3.046520 2.919089 2.820765 4.694331 5.806904 20 H 3.435589 2.404281 4.356964 6.459201 7.312584 16 17 18 19 20 16 H 0.000000 17 H 7.089319 0.000000 18 B 6.121702 1.206268 0.000000 19 H 5.567753 1.984089 1.192069 0.000000 20 H 6.483679 2.019789 1.193560 2.056859 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8400391 1.0493874 0.9208147 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.1338633719 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.43D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000012 0.000079 -0.000016 Rot= 1.000000 0.000025 0.000015 -0.000010 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372431022 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21304378D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.47D-02 4.38D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 3.76D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-09 5.26D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.52D-12 2.33D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.38D-15 8.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 342 with 63 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 -0.000155850 0.000168759 0.000096881 2 6 -0.000090049 0.000304516 0.000103053 3 6 -0.000067431 -0.000075746 0.000052439 4 6 -0.000099680 -0.000531220 0.000003763 5 6 -0.000151255 -0.000492084 -0.000002944 6 6 -0.000193782 -0.000209850 0.000048220 7 1 -0.000020362 -0.000017143 0.000004091 8 6 -0.000161275 -0.000317495 0.000006217 9 6 -0.000060997 0.000083407 -0.000104702 10 1 0.000013777 0.000067315 -0.000010153 11 1 0.000004174 -0.000007965 -0.000015044 12 1 -0.000001676 0.000039641 0.000007243 13 1 -0.000006220 -0.000069369 -0.000003013 14 1 -0.000001418 -0.000000208 0.000004202 15 1 -0.000004834 0.000057391 0.000011833 16 1 -0.000014722 0.000034814 0.000011866 17 1 -0.000097390 0.000140664 0.000253393 18 5 0.000924856 0.000809817 -0.000149612 19 1 -0.000099456 0.000104402 -0.000306345 20 1 0.000283589 -0.000089645 -0.000011388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924856 RMS 0.000216944 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000166( 1) 3 C 2 0.000222( 2) 1 0.000973( 20) 4 C 3 0.000372( 3) 2 0.001428( 21) 1 0.000466( 38) 0 5 C 4 0.000124( 4) 3 0.001228( 22) 2 0.000904( 39) 0 6 C 1 0.000028( 5) 2 0.000580( 23) 3 -0.000768( 40) 0 7 H 6 -0.000004( 6) 1 -0.000042( 24) 2 -0.000031( 41) 0 8 C 5 0.000808( 7) 6 0.000787( 25) 1 0.001863( 42) 0 9 C 8 -0.000191( 8) 5 -0.000208( 26) 6 -0.000777( 43) 0 10 H 9 -0.000009( 9) 8 -0.000029( 27) 5 0.000119( 44) 0 11 H 9 -0.000011( 10) 8 0.000018( 28) 5 0.000018( 45) 0 12 H 8 -0.000007( 11) 5 -0.000008( 29) 6 0.000073( 46) 0 13 H 4 -0.000009( 12) 5 0.000002( 30) 6 -0.000123( 47) 0 14 H 3 0.000004( 13) 4 0.000003( 31) 5 -0.000000( 48) 0 15 H 2 0.000010( 14) 1 0.000016( 32) 6 -0.000101( 49) 0 16 H 1 0.000007( 15) 2 -0.000036( 33) 3 0.000061( 50) 0 17 H 9 0.000104( 16) 2 -0.000830( 34) 3 0.000410( 51) 0 18 B 8 0.001266( 17) 2 0.002108( 35) 3 -0.000732( 52) 0 19 H 18 -0.000125( 18) 1 -0.000347( 36) 2 -0.000934( 53) 0 20 H 18 0.000052( 19) 19 0.000391( 37) 1 0.000441( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002108107 RMS 0.000623248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt257 Step number 1 out of a maximum of 20 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 1.87902 # OF POINTS ALONG THE PATH = 257 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361607 -0.060288 -0.253291 2 6 0 -2.353250 -0.057706 1.135895 3 6 0 -1.137867 -0.066985 1.818875 4 6 0 0.058490 -0.095446 1.119238 5 6 0 0.062318 -0.114550 -0.280312 6 6 0 -1.161290 -0.079866 -0.954587 7 1 0 -1.171325 -0.078379 -2.038918 8 6 0 1.293122 -0.221523 -1.081537 9 6 0 2.503947 -0.673908 -0.651516 10 1 0 3.271331 -0.949833 -1.359654 11 1 0 2.655484 -0.992114 0.370596 12 1 0 1.158160 -0.080829 -2.147183 13 1 0 0.994709 -0.081431 1.663605 14 1 0 -1.125842 -0.047487 2.902096 15 1 0 -3.285926 -0.038799 1.686697 16 1 0 -3.300764 -0.042812 -0.793042 17 1 0 3.665625 1.069562 -0.103133 18 5 0 2.677391 1.288051 -0.759159 19 1 0 1.869035 1.911580 -0.143539 20 1 0 2.887345 1.575701 -1.898343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389213 0.000000 3 C 2.406544 1.394168 0.000000 4 C 2.782435 2.412094 1.386209 0.000000 5 C 2.424683 2.800686 2.418531 1.399685 0.000000 6 C 1.390310 2.406527 2.773591 2.406004 1.397521 7 H 2.146058 3.387744 3.857955 3.389201 2.148460 8 C 3.750871 4.270816 3.787609 2.526582 1.472509 9 C 4.920237 5.212188 4.442296 3.074157 2.532238 10 H 5.809072 6.217682 5.506677 4.146954 3.487183 11 H 5.140889 5.152303 4.164480 2.847605 2.813949 12 H 3.997001 4.807197 4.582745 3.446591 2.164998 13 H 3.865203 3.389377 2.138270 1.083069 2.156215 14 H 3.388768 2.150839 1.083463 2.140918 3.397638 15 H 2.149041 1.083340 2.152306 3.392689 3.884018 16 H 1.083352 2.149139 3.391285 3.865769 3.402698 17 H 6.134055 6.247622 5.297112 3.982820 3.797017 18 B 5.240747 5.541628 4.799852 3.507289 3.005860 19 H 4.668902 4.831431 4.099665 2.983426 2.718112 20 H 5.738829 6.272038 5.720006 4.461047 3.668208 6 7 8 9 10 6 C 0.000000 7 H 1.084379 0.000000 8 C 2.461772 2.647748 0.000000 9 C 3.725413 3.973307 1.362229 0.000000 10 H 4.535311 4.577993 2.126287 1.080034 0.000000 11 H 4.141988 4.613582 2.135071 1.081171 1.837068 12 H 2.608091 2.332001 1.083334 2.097596 2.416787 13 H 3.391646 4.289568 2.764866 2.826414 3.882941 14 H 3.856982 4.941320 4.663797 5.118196 6.189658 15 H 3.390007 4.284076 5.353894 6.276403 7.287514 16 H 2.145884 2.467383 4.606403 5.840632 6.658541 17 H 5.034408 5.334896 2.872794 2.165620 2.410865 18 B 4.079812 4.279898 2.073389 1.972550 2.391962 19 H 3.715713 4.098315 2.400342 2.710332 3.410726 20 H 4.474709 4.385036 2.537466 2.600445 2.610737 11 12 13 14 15 11 H 0.000000 12 H 3.067838 0.000000 13 H 2.293337 3.814293 0.000000 14 H 4.647498 5.541931 2.455961 0.000000 15 H 6.159650 5.869438 4.280910 2.478555 0.000000 16 H 6.142647 4.660166 4.948504 4.287698 2.479786 17 H 2.344209 3.433500 3.402931 5.765185 7.263334 18 B 2.544794 2.471539 3.252182 5.445460 6.580569 19 H 3.051930 2.913696 2.828835 4.699268 5.807527 20 H 3.434460 2.407507 4.360692 6.464103 7.319044 16 17 18 19 20 16 H 0.000000 17 H 7.088295 0.000000 18 B 6.124596 1.206115 0.000000 19 H 5.564919 1.984530 1.192147 0.000000 20 H 6.491068 2.021058 1.193551 2.056480 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8381588 1.0487753 0.9204433 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.0758762520 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.44D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000013 0.000078 -0.000015 Rot= 1.000000 0.000026 0.000016 -0.000010 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372459178 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21253480D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.37D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.47D-02 4.38D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 3.76D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-09 5.21D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.53D-12 2.34D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.41D-15 8.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 342 with 63 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 -0.000144980 0.000166121 0.000093901 2 6 -0.000082843 0.000294862 0.000099890 3 6 -0.000061917 -0.000081827 0.000051198 4 6 -0.000092869 -0.000517924 0.000004280 5 6 -0.000141548 -0.000467127 -0.000001891 6 6 -0.000181631 -0.000198201 0.000047349 7 1 -0.000019181 -0.000015902 0.000004016 8 6 -0.000146079 -0.000277159 0.000007142 9 6 -0.000055376 0.000087253 -0.000092377 10 1 0.000013500 0.000064171 -0.000008445 11 1 0.000002840 -0.000007950 -0.000013862 12 1 -0.000000915 0.000039575 0.000007090 13 1 -0.000005828 -0.000067873 -0.000002709 14 1 -0.000001095 -0.000001650 0.000004120 15 1 -0.000004318 0.000055645 0.000011389 16 1 -0.000013696 0.000034038 0.000011417 17 1 -0.000106282 0.000136917 0.000251669 18 5 0.000859160 0.000748763 -0.000158337 19 1 -0.000099360 0.000100475 -0.000307661 20 1 0.000282416 -0.000092207 -0.000008179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859160 RMS 0.000204854 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000165( 1) 3 C 2 0.000200( 2) 1 0.000882( 20) 4 C 3 0.000339( 3) 2 0.001288( 21) 1 0.000524( 38) 0 5 C 4 0.000118( 4) 3 0.001119( 22) 2 0.000918( 39) 0 6 C 1 0.000035( 5) 2 0.000554( 23) 3 -0.000697( 40) 0 7 H 6 -0.000004( 6) 1 -0.000039( 24) 2 -0.000028( 41) 0 8 C 5 0.000757( 7) 6 0.000770( 25) 1 0.001774( 42) 0 9 C 8 -0.000189( 8) 5 -0.000255( 26) 6 -0.000783( 43) 0 10 H 9 -0.000010( 9) 8 -0.000025( 27) 5 0.000113( 44) 0 11 H 9 -0.000010( 10) 8 0.000014( 28) 5 0.000018( 45) 0 12 H 8 -0.000007( 11) 5 -0.000006( 29) 6 0.000073( 46) 0 13 H 4 -0.000008( 12) 5 0.000002( 30) 6 -0.000120( 47) 0 14 H 3 0.000004( 13) 4 0.000002( 31) 5 -0.000003( 48) 0 15 H 2 0.000010( 14) 1 0.000015( 32) 6 -0.000098( 49) 0 16 H 1 0.000006( 15) 2 -0.000035( 33) 3 0.000060( 50) 0 17 H 9 0.000096( 16) 2 -0.000844( 34) 3 0.000403( 51) 0 18 B 8 0.001172( 17) 2 0.002078( 35) 3 -0.000719( 52) 0 19 H 18 -0.000128( 18) 1 -0.000350( 36) 2 -0.000932( 53) 0 20 H 18 0.000048( 19) 19 0.000393( 37) 1 0.000440( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002077790 RMS 0.000598225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt258 Step number 1 out of a maximum of 20 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 1.91816 # OF POINTS ALONG THE PATH = 258 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361952 -0.059882 -0.253063 2 6 0 -2.353446 -0.056991 1.136136 3 6 0 -1.138013 -0.067194 1.819000 4 6 0 0.058270 -0.096706 1.119248 5 6 0 0.061981 -0.115671 -0.280315 6 6 0 -1.161723 -0.080340 -0.954471 7 1 0 -1.171872 -0.078826 -2.038802 8 6 0 1.292781 -0.222162 -1.081514 9 6 0 2.503813 -0.673688 -0.651728 10 1 0 3.271749 -0.947991 -1.359898 11 1 0 2.655547 -0.992348 0.370208 12 1 0 1.158146 -0.079658 -2.147006 13 1 0 0.994549 -0.083400 1.663532 14 1 0 -1.125870 -0.047556 2.902216 15 1 0 -3.286052 -0.037194 1.687028 16 1 0 -3.301154 -0.041824 -0.792714 17 1 0 3.662708 1.073441 -0.095539 18 5 0 2.679613 1.289965 -0.759615 19 1 0 1.865782 1.914706 -0.152337 20 1 0 2.895647 1.573012 -1.898806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389228 0.000000 3 C 2.406559 1.394161 0.000000 4 C 2.782457 2.412102 1.386224 0.000000 5 C 2.424728 2.800726 2.418566 1.399697 0.000000 6 C 1.390303 2.406531 2.773604 2.406027 1.397564 7 H 2.146046 3.387746 3.857968 3.389225 2.148493 8 C 3.750965 4.270858 3.787580 2.526482 1.472457 9 C 4.920503 5.212459 4.442435 3.074076 2.532168 10 H 5.809682 6.218271 5.507014 4.146963 3.487244 11 H 5.141328 5.152820 4.164854 2.847646 2.813953 12 H 3.997312 4.807371 4.582762 3.446511 2.165043 13 H 3.865228 3.389383 2.138283 1.083070 2.156216 14 H 3.388781 2.150830 1.083462 2.140929 3.397666 15 H 2.149052 1.083340 2.152298 3.392698 3.884059 16 H 1.083351 2.149150 3.391293 3.865791 3.402746 17 H 6.132354 6.244119 5.292772 3.979564 3.796494 18 B 5.243668 5.544352 4.802646 3.510615 3.009574 19 H 4.667213 4.832146 4.103277 2.988278 2.718916 20 H 5.746056 6.278596 5.725624 4.466242 3.674347 6 7 8 9 10 6 C 0.000000 7 H 1.084379 0.000000 8 C 2.461878 2.647916 0.000000 9 C 3.725569 3.973473 1.362053 0.000000 10 H 4.535732 4.578441 2.126180 1.080034 0.000000 11 H 4.142232 4.613782 2.134904 1.081166 1.837100 12 H 2.608435 2.332529 1.083378 2.097510 2.416787 13 H 3.391675 4.289601 2.764684 2.826083 3.882562 14 H 3.856994 4.941331 4.663740 5.118315 6.189948 15 H 3.390008 4.284074 5.353947 6.276737 7.288214 16 H 2.145883 2.467377 4.606535 5.840956 6.659271 17 H 5.034294 5.336399 2.875290 2.169066 2.416121 18 B 4.083083 4.282970 2.076884 1.974456 2.391530 19 H 3.713410 4.093929 2.399563 2.712242 3.410276 20 H 4.481918 4.392365 2.541612 2.599308 2.605251 11 12 13 14 15 11 H 0.000000 12 H 3.067830 0.000000 13 H 2.292987 3.814051 0.000000 14 H 4.647883 5.541878 2.455972 0.000000 15 H 6.160271 5.869626 4.280914 2.478543 0.000000 16 H 6.143140 4.660568 4.948529 4.287704 2.479792 17 H 2.344948 3.436712 3.398778 5.759657 7.259223 18 B 2.546769 2.472971 3.255336 5.447905 6.583051 19 H 3.057408 2.908083 2.837050 4.704333 5.808146 20 H 3.433241 2.410774 4.364417 6.469054 7.325596 16 17 18 19 20 16 H 0.000000 17 H 7.086977 0.000000 18 B 6.127342 1.205967 0.000000 19 H 5.561953 1.984917 1.192228 0.000000 20 H 6.498575 2.022307 1.193542 2.056096 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8363962 1.0481902 0.9200879 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.0209814237 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.44D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000014 0.000076 -0.000014 Rot= 1.000000 0.000027 0.000017 -0.000010 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372486590 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21198587D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.38D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.38D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 3.76D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.26D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-09 5.15D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.54D-12 2.35D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.44D-15 9.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 342 with 63 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 -0.000134555 0.000163610 0.000090934 2 6 -0.000075828 0.000284384 0.000096749 3 6 -0.000056529 -0.000087422 0.000049972 4 6 -0.000086215 -0.000504041 0.000004773 5 6 -0.000132262 -0.000442683 -0.000000907 6 6 -0.000169962 -0.000185847 0.000046410 7 1 -0.000018039 -0.000014568 0.000003936 8 6 -0.000132046 -0.000240594 0.000008012 9 6 -0.000050294 0.000090185 -0.000080637 10 1 0.000013205 0.000061079 -0.000006832 11 1 0.000001614 -0.000007868 -0.000012706 12 1 -0.000000223 0.000039341 0.000006927 13 1 -0.000005436 -0.000066295 -0.000002434 14 1 -0.000000787 -0.000003013 0.000004039 15 1 -0.000003819 0.000053735 0.000010958 16 1 -0.000012716 0.000033274 0.000010984 17 1 -0.000114710 0.000133688 0.000249674 18 5 0.000796960 0.000691079 -0.000166023 19 1 -0.000099211 0.000096500 -0.000308872 20 1 0.000280852 -0.000094541 -0.000004957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796960 RMS 0.000193513 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000165( 1) 3 C 2 0.000179( 2) 1 0.000796( 20) 4 C 3 0.000307( 3) 2 0.001154( 21) 1 0.000576( 38) 0 5 C 4 0.000111( 4) 3 0.001013( 22) 2 0.000927( 39) 0 6 C 1 0.000041( 5) 2 0.000530( 23) 3 -0.000629( 40) 0 7 H 6 -0.000004( 6) 1 -0.000037( 24) 2 -0.000026( 41) 0 8 C 5 0.000709( 7) 6 0.000754( 25) 1 0.001683( 42) 0 9 C 8 -0.000188( 8) 5 -0.000299( 26) 6 -0.000788( 43) 0 10 H 9 -0.000010( 9) 8 -0.000022( 27) 5 0.000108( 44) 0 11 H 9 -0.000009( 10) 8 0.000012( 28) 5 0.000018( 45) 0 12 H 8 -0.000007( 11) 5 -0.000005( 29) 6 0.000073( 46) 0 13 H 4 -0.000008( 12) 5 0.000002( 30) 6 -0.000117( 47) 0 14 H 3 0.000004( 13) 4 0.000002( 31) 5 -0.000005( 48) 0 15 H 2 0.000009( 14) 1 0.000015( 32) 6 -0.000095( 49) 0 16 H 1 0.000006( 15) 2 -0.000033( 33) 3 0.000059( 50) 0 17 H 9 0.000088( 16) 2 -0.000858( 34) 3 0.000395( 51) 0 18 B 8 0.001082( 17) 2 0.002047( 35) 3 -0.000705( 52) 0 19 H 18 -0.000131( 18) 1 -0.000352( 36) 2 -0.000930( 53) 0 20 H 18 0.000044( 19) 19 0.000395( 37) 1 0.000439( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002046547 RMS 0.000574722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt259 Step number 1 out of a maximum of 20 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 1.95731 # OF POINTS ALONG THE PATH = 259 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362279 -0.059471 -0.252836 2 6 0 -2.353629 -0.056286 1.136377 3 6 0 -1.138150 -0.067422 1.819125 4 6 0 0.058060 -0.097962 1.119260 5 6 0 0.061658 -0.116759 -0.280316 6 6 0 -1.162138 -0.080793 -0.954356 7 1 0 -1.172398 -0.079243 -2.038685 8 6 0 1.292466 -0.222730 -1.081489 9 6 0 2.503687 -0.673456 -0.651916 10 1 0 3.272168 -0.946194 -1.360100 11 1 0 2.655577 -0.992584 0.369844 12 1 0 1.158151 -0.078468 -2.146829 13 1 0 0.994397 -0.085371 1.663466 14 1 0 -1.125889 -0.047667 2.902337 15 1 0 -3.286165 -0.035606 1.687354 16 1 0 -3.301525 -0.040833 -0.792390 17 1 0 3.659491 1.077324 -0.087797 18 5 0 2.681723 1.291773 -0.760103 19 1 0 1.862435 1.917802 -0.161387 20 1 0 2.904114 1.570191 -1.899203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389244 0.000000 3 C 2.406571 1.394152 0.000000 4 C 2.782476 2.412110 1.386240 0.000000 5 C 2.424770 2.800766 2.418600 1.399707 0.000000 6 C 1.390296 2.406535 2.773617 2.406047 1.397605 7 H 2.146034 3.387750 3.857980 3.389247 2.148526 8 C 3.751064 4.270906 3.787556 2.526386 1.472412 9 C 4.920759 5.212716 4.442555 3.073980 2.532094 10 H 5.810276 6.218837 5.507324 4.146953 3.487301 11 H 5.141723 5.153288 4.165178 2.847643 2.813929 12 H 3.997624 4.807549 4.582784 3.446435 2.165094 13 H 3.865250 3.389387 2.138295 1.083072 2.156218 14 H 3.388793 2.150822 1.083461 2.140941 3.397694 15 H 2.149064 1.083341 2.152289 3.392707 3.884100 16 H 1.083351 2.149160 3.391300 3.865810 3.402791 17 H 6.130355 6.240295 5.288114 3.976001 3.795694 18 B 5.246441 5.546952 4.805337 3.513827 3.013122 19 H 4.665424 4.832847 4.106952 2.993181 2.719629 20 H 5.753366 6.285223 5.731286 4.471451 3.680509 6 7 8 9 10 6 C 0.000000 7 H 1.084379 0.000000 8 C 2.461989 2.648087 0.000000 9 C 3.725720 3.973640 1.361890 0.000000 10 H 4.536146 4.578892 2.126087 1.080034 0.000000 11 H 4.142441 4.613957 2.134741 1.081161 1.837129 12 H 2.608781 2.333057 1.083420 2.097436 2.416807 13 H 3.391704 4.289633 2.764505 2.825738 3.882165 14 H 3.857005 4.941341 4.663685 5.118413 6.190204 15 H 3.390010 4.284073 5.354005 6.277056 7.288888 16 H 2.145881 2.467368 4.606671 5.841270 6.659987 17 H 5.033911 5.337673 2.877563 2.172404 2.421445 18 B 4.086190 4.285873 2.080155 1.976241 2.391050 19 H 3.710960 4.089333 2.398610 2.714119 3.409800 20 H 4.489197 4.399777 2.545708 2.598079 2.599671 11 12 13 14 15 11 H 0.000000 12 H 3.067822 0.000000 13 H 2.292599 3.813818 0.000000 14 H 4.648212 5.541828 2.455980 0.000000 15 H 6.160840 5.869817 4.280918 2.478532 0.000000 16 H 6.143589 4.660969 4.948551 4.287709 2.479798 17 H 2.345591 3.439791 3.394334 5.753813 7.254785 18 B 2.548677 2.474235 3.258417 5.450274 6.585414 19 H 3.062945 2.902256 2.845397 4.709517 5.808763 20 H 3.431933 2.414079 4.368125 6.474038 7.332226 16 17 18 19 20 16 H 0.000000 17 H 7.085370 0.000000 18 B 6.129939 1.205824 0.000000 19 H 5.558858 1.985253 1.192312 0.000000 20 H 6.506181 2.023537 1.193533 2.055708 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8347499 1.0476328 0.9197490 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.9691998428 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.44D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000015 0.000075 -0.000013 Rot= 1.000000 0.000027 0.000017 -0.000010 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372513317 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21139772D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.38D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.38D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 3.76D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.25D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-09 5.08D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.55D-12 2.35D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.47D-15 9.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 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 -0.000124592 0.000161219 0.000088004 2 6 -0.000069038 0.000273253 0.000093653 3 6 -0.000051284 -0.000092571 0.000048756 4 6 -0.000079745 -0.000489709 0.000005213 5 6 -0.000123392 -0.000418796 -0.000000014 6 6 -0.000158795 -0.000172959 0.000045410 7 1 -0.000016940 -0.000013162 0.000003851 8 6 -0.000119076 -0.000207512 0.000008814 9 6 -0.000045676 0.000092333 -0.000069426 10 1 0.000012892 0.000058030 -0.000005305 11 1 0.000000492 -0.000007715 -0.000011571 12 1 0.000000404 0.000038939 0.000006753 13 1 -0.000005046 -0.000064650 -0.000002190 14 1 -0.000000492 -0.000004301 0.000003958 15 1 -0.000003339 0.000051694 0.000010543 16 1 -0.000011783 0.000032524 0.000010567 17 1 -0.000122663 0.000130907 0.000247393 18 5 0.000738131 0.000636629 -0.000172746 19 1 -0.000098975 0.000092482 -0.000309927 20 1 0.000278916 -0.000096634 -0.000001734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738131 RMS 0.000182886 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000164( 1) 3 C 2 0.000159( 2) 1 0.000713( 20) 4 C 3 0.000276( 3) 2 0.001026( 21) 1 0.000622( 38) 0 5 C 4 0.000104( 4) 3 0.000912( 22) 2 0.000934( 39) 0 6 C 1 0.000048( 5) 2 0.000506( 23) 3 -0.000562( 40) 0 7 H 6 -0.000004( 6) 1 -0.000035( 24) 2 -0.000024( 41) 0 8 C 5 0.000662( 7) 6 0.000738( 25) 1 0.001592( 42) 0 9 C 8 -0.000187( 8) 5 -0.000340( 26) 6 -0.000791( 43) 0 10 H 9 -0.000010( 9) 8 -0.000018( 27) 5 0.000103( 44) 0 11 H 9 -0.000008( 10) 8 0.000009( 28) 5 0.000018( 45) 0 12 H 8 -0.000007( 11) 5 -0.000003( 29) 6 0.000072( 46) 0 13 H 4 -0.000007( 12) 5 0.000002( 30) 6 -0.000114( 47) 0 14 H 3 0.000004( 13) 4 0.000001( 31) 5 -0.000008( 48) 0 15 H 2 0.000008( 14) 1 0.000015( 32) 6 -0.000091( 49) 0 16 H 1 0.000005( 15) 2 -0.000031( 33) 3 0.000057( 50) 0 17 H 9 0.000080( 16) 2 -0.000870( 34) 3 0.000386( 51) 0 18 B 8 0.000997( 17) 2 0.002015( 35) 3 -0.000692( 52) 0 19 H 18 -0.000134( 18) 1 -0.000355( 36) 2 -0.000926( 53) 0 20 H 18 0.000039( 19) 19 0.000396( 37) 1 0.000437( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002014502 RMS 0.000552758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt260 Step number 1 out of a maximum of 20 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 1.99645 # OF POINTS ALONG THE PATH = 260 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362590 -0.059057 -0.252612 2 6 0 -2.353799 -0.055594 1.136615 3 6 0 -1.138276 -0.067668 1.819250 4 6 0 0.057862 -0.099211 1.119274 5 6 0 0.061350 -0.117813 -0.280315 6 6 0 -1.162535 -0.081224 -0.954240 7 1 0 -1.172904 -0.079626 -2.038568 8 6 0 1.292175 -0.223229 -1.081462 9 6 0 2.503570 -0.673213 -0.652081 10 1 0 3.272587 -0.944446 -1.360261 11 1 0 2.655575 -0.992820 0.369507 12 1 0 1.158175 -0.077264 -2.146651 13 1 0 0.994254 -0.087339 1.663404 14 1 0 -1.125901 -0.047819 2.902458 15 1 0 -3.286267 -0.034045 1.687676 16 1 0 -3.301878 -0.039842 -0.792071 17 1 0 3.655976 1.081216 -0.079924 18 5 0 2.683723 1.293476 -0.760622 19 1 0 1.858999 1.920860 -0.170680 20 1 0 2.912727 1.567242 -1.899529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389259 0.000000 3 C 2.406581 1.394143 0.000000 4 C 2.782493 2.412118 1.386257 0.000000 5 C 2.424810 2.800805 2.418634 1.399717 0.000000 6 C 1.390289 2.406541 2.773629 2.406065 1.397644 7 H 2.146022 3.387753 3.857992 3.389267 2.148556 8 C 3.751167 4.270960 3.787535 2.526291 1.472372 9 C 4.921003 5.212957 4.442658 3.073868 2.532018 10 H 5.810854 6.219379 5.507608 4.146923 3.487355 11 H 5.142074 5.153705 4.165449 2.847595 2.813878 12 H 3.997937 4.807730 4.582811 3.446365 2.165151 13 H 3.865270 3.389391 2.138307 1.083074 2.156219 14 H 3.388804 2.150813 1.083460 2.140953 3.397720 15 H 2.149075 1.083342 2.152280 3.392717 3.884141 16 H 1.083350 2.149170 3.391305 3.865827 3.402833 17 H 6.128065 6.236161 5.283148 3.972142 3.794623 18 B 5.249066 5.549426 4.807924 3.516921 3.016500 19 H 4.663539 4.833535 4.110684 2.998127 2.720248 20 H 5.760743 6.291905 5.736975 4.476661 3.686681 6 7 8 9 10 6 C 0.000000 7 H 1.084379 0.000000 8 C 2.462104 2.648262 0.000000 9 C 3.725866 3.973808 1.361738 0.000000 10 H 4.536553 4.579346 2.126009 1.080034 0.000000 11 H 4.142617 4.614109 2.134582 1.081155 1.837155 12 H 2.609130 2.333585 1.083462 2.097375 2.416847 13 H 3.391730 4.289665 2.764329 2.825378 3.881751 14 H 3.857016 4.941351 4.663633 5.118488 6.190428 15 H 3.390012 4.284072 5.354069 6.277357 7.289535 16 H 2.145879 2.467359 4.606810 5.841573 6.660686 17 H 5.033264 5.338719 2.879620 2.175644 2.426840 18 B 4.089131 4.288605 2.083204 1.977904 2.390528 19 H 3.708366 4.084530 2.397485 2.715959 3.409298 20 H 4.496529 4.407254 2.549747 2.596763 2.594010 11 12 13 14 15 11 H 0.000000 12 H 3.067816 0.000000 13 H 2.292173 3.813593 0.000000 14 H 4.648486 5.541784 2.455986 0.000000 15 H 6.161356 5.870009 4.280921 2.478521 0.000000 16 H 6.143995 4.661369 4.948572 4.287713 2.479803 17 H 2.346149 3.442738 3.389614 5.747666 7.250032 18 B 2.550516 2.475338 3.261420 5.452564 6.587660 19 H 3.068528 2.896224 2.853860 4.714817 5.809381 20 H 3.430535 2.417420 4.371805 6.479044 7.338917 16 17 18 19 20 16 H 0.000000 17 H 7.083478 0.000000 18 B 6.132385 1.205687 0.000000 19 H 5.555639 1.985539 1.192398 0.000000 20 H 6.513870 2.024748 1.193524 2.055312 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8332180 1.0471035 0.9194271 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.9205290086 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.45D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000016 0.000073 -0.000012 Rot= 1.000000 0.000028 0.000018 -0.000010 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372539409 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21077132D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.38D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.38D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 3.75D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.25D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-09 5.01D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.57D-12 2.35D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.50D-15 9.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 342 with 63 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 -0.000115097 0.000158941 0.000085128 2 6 -0.000062495 0.000261626 0.000090620 3 6 -0.000046195 -0.000097305 0.000047543 4 6 -0.000073476 -0.000475044 0.000005577 5 6 -0.000114931 -0.000395497 0.000000768 6 6 -0.000148137 -0.000159696 0.000044354 7 1 -0.000015887 -0.000011705 0.000003761 8 6 -0.000107083 -0.000177645 0.000009532 9 6 -0.000041454 0.000093815 -0.000058695 10 1 0.000012563 0.000055021 -0.000003857 11 1 -0.000000530 -0.000007486 -0.000010454 12 1 0.000000969 0.000038373 0.000006565 13 1 -0.000004659 -0.000062952 -0.000001976 14 1 -0.000000209 -0.000005518 0.000003875 15 1 -0.000002880 0.000049551 0.000010145 16 1 -0.000010897 0.000031789 0.000010168 17 1 -0.000130133 0.000128509 0.000244814 18 5 0.000682531 0.000585273 -0.000178569 19 1 -0.000098622 0.000088427 -0.000310776 20 1 0.000276620 -0.000098474 0.000001477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682531 RMS 0.000172942 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000164( 1) 3 C 2 0.000140( 2) 1 0.000634( 20) 4 C 3 0.000246( 3) 2 0.000904( 21) 1 0.000664( 38) 0 5 C 4 0.000097( 4) 3 0.000814( 22) 2 0.000937( 39) 0 6 C 1 0.000054( 5) 2 0.000484( 23) 3 -0.000498( 40) 0 7 H 6 -0.000004( 6) 1 -0.000033( 24) 2 -0.000021( 41) 0 8 C 5 0.000617( 7) 6 0.000722( 25) 1 0.001501( 42) 0 9 C 8 -0.000186( 8) 5 -0.000379( 26) 6 -0.000793( 43) 0 10 H 9 -0.000010( 9) 8 -0.000015( 27) 5 0.000098( 44) 0 11 H 9 -0.000007( 10) 8 0.000006( 28) 5 0.000018( 45) 0 12 H 8 -0.000007( 11) 5 -0.000002( 29) 6 0.000071( 46) 0 13 H 4 -0.000007( 12) 5 0.000002( 30) 6 -0.000111( 47) 0 14 H 3 0.000004( 13) 4 0.000001( 31) 5 -0.000010( 48) 0 15 H 2 0.000008( 14) 1 0.000015( 32) 6 -0.000087( 49) 0 16 H 1 0.000004( 15) 2 -0.000029( 33) 3 0.000056( 50) 0 17 H 9 0.000074( 16) 2 -0.000881( 34) 3 0.000377( 51) 0 18 B 8 0.000917( 17) 2 0.001982( 35) 3 -0.000678( 52) 0 19 H 18 -0.000137( 18) 1 -0.000357( 36) 2 -0.000922( 53) 0 20 H 18 0.000035( 19) 19 0.000396( 37) 1 0.000434( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001981696 RMS 0.000532325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt261 Step number 1 out of a maximum of 20 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 2.03560 # OF POINTS ALONG THE PATH = 261 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362883 -0.058638 -0.252390 2 6 0 -2.353956 -0.054917 1.136851 3 6 0 -1.138392 -0.067932 1.819375 4 6 0 0.057675 -0.100450 1.119288 5 6 0 0.061057 -0.118830 -0.280312 6 6 0 -1.162914 -0.081629 -0.954124 7 1 0 -1.173390 -0.079971 -2.038451 8 6 0 1.291908 -0.223666 -1.081432 9 6 0 2.503461 -0.672962 -0.652222 10 1 0 3.273004 -0.942751 -1.360380 11 1 0 2.655542 -0.993053 0.369197 12 1 0 1.158217 -0.076052 -2.146474 13 1 0 0.994119 -0.089298 1.663348 14 1 0 -1.125903 -0.048012 2.902579 15 1 0 -3.286357 -0.032517 1.687993 16 1 0 -3.302211 -0.038850 -0.791757 17 1 0 3.652172 1.085122 -0.071936 18 5 0 2.685613 1.295073 -0.761169 19 1 0 1.855481 1.923871 -0.180205 20 1 0 2.921468 1.564173 -1.899781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389274 0.000000 3 C 2.406590 1.394133 0.000000 4 C 2.782508 2.412126 1.386274 0.000000 5 C 2.424848 2.800843 2.418667 1.399725 0.000000 6 C 1.390282 2.406547 2.773641 2.406082 1.397680 7 H 2.146011 3.387758 3.858003 3.389286 2.148586 8 C 3.751272 4.271017 3.787518 2.526200 1.472338 9 C 4.921236 5.213182 4.442741 3.073742 2.531940 10 H 5.811413 6.219895 5.507864 4.146874 3.487406 11 H 5.142381 5.154072 4.165669 2.847505 2.813801 12 H 3.998250 4.807913 4.582841 3.446301 2.165214 13 H 3.865288 3.389394 2.138318 1.083075 2.156222 14 H 3.388814 2.150804 1.083459 2.140965 3.397746 15 H 2.149087 1.083342 2.152271 3.392726 3.884180 16 H 1.083350 2.149180 3.391308 3.865841 3.402873 17 H 6.125490 6.231727 5.277887 3.967997 3.793287 18 B 5.251542 5.551775 4.810405 3.519895 3.019709 19 H 4.661560 4.834211 4.114471 3.003109 2.720773 20 H 5.768169 6.298626 5.742678 4.481859 3.692849 6 7 8 9 10 6 C 0.000000 7 H 1.084379 0.000000 8 C 2.462221 2.648439 0.000000 9 C 3.726006 3.973978 1.361598 0.000000 10 H 4.536953 4.579802 2.125944 1.080032 0.000000 11 H 4.142761 4.614239 2.134427 1.081149 1.837178 12 H 2.609478 2.334111 1.083502 2.097325 2.416906 13 H 3.391756 4.289697 2.764155 2.825004 3.881318 14 H 3.857026 4.941361 4.663584 5.118541 6.190619 15 H 3.390015 4.284071 5.354136 6.277641 7.290153 16 H 2.145876 2.467350 4.606951 5.841866 6.661368 17 H 5.032356 5.339538 2.881467 2.178791 2.432308 18 B 4.091906 4.291165 2.086037 1.979448 2.389967 19 H 3.705629 4.079524 2.396192 2.717760 3.408769 20 H 4.503899 4.414782 2.553728 2.595363 2.588281 11 12 13 14 15 11 H 0.000000 12 H 3.067812 0.000000 13 H 2.291708 3.813378 0.000000 14 H 4.648704 5.541743 2.455991 0.000000 15 H 6.161819 5.870202 4.280923 2.478511 0.000000 16 H 6.144358 4.661765 4.948590 4.287717 2.479809 17 H 2.346632 3.445554 3.384630 5.741230 7.244974 18 B 2.552284 2.476286 3.264340 5.454775 6.589788 19 H 3.074147 2.889997 2.862426 4.720225 5.810001 20 H 3.429049 2.420796 4.375446 6.484058 7.345654 16 17 18 19 20 16 H 0.000000 17 H 7.081306 0.000000 18 B 6.134682 1.205553 0.000000 19 H 5.552302 1.985779 1.192486 0.000000 20 H 6.521624 2.025941 1.193516 2.054909 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8317981 1.0466025 0.9191224 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.8749452989 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.45D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000017 0.000072 -0.000012 Rot= 1.000000 0.000029 0.000019 -0.000010 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372564910 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.21010799D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.38D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.38D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.68D-04 3.75D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.25D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-09 4.94D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.58D-12 2.35D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.53D-15 9.43D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 342 with 63 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 -0.000106068 0.000156769 0.000082317 2 6 -0.000056213 0.000249646 0.000087661 3 6 -0.000041271 -0.000101652 0.000046328 4 6 -0.000067419 -0.000460148 0.000005848 5 6 -0.000106867 -0.000372815 0.000001425 6 6 -0.000137988 -0.000146200 0.000043246 7 1 -0.000014882 -0.000010217 0.000003668 8 6 -0.000095991 -0.000150747 0.000010154 9 6 -0.000037570 0.000094735 -0.000048409 10 1 0.000012219 0.000052047 -0.000002483 11 1 -0.000001458 -0.000007178 -0.000009352 12 1 0.000001476 0.000037644 0.000006361 13 1 -0.000004277 -0.000061211 -0.000001793 14 1 0.000000063 -0.000006667 0.000003792 15 1 -0.000002441 0.000047334 0.000009765 16 1 -0.000010059 0.000031069 0.000009787 17 1 -0.000137106 0.000126435 0.000241924 18 5 0.000630007 0.000536869 -0.000183534 19 1 -0.000098128 0.000084336 -0.000311368 20 1 0.000273972 -0.000100049 0.000004664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630007 RMS 0.000163646 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000163( 1) 3 C 2 0.000122( 2) 1 0.000560( 20) 4 C 3 0.000218( 3) 2 0.000788( 21) 1 0.000701( 38) 0 5 C 4 0.000090( 4) 3 0.000721( 22) 2 0.000938( 39) 0 6 C 1 0.000060( 5) 2 0.000464( 23) 3 -0.000435( 40) 0 7 H 6 -0.000004( 6) 1 -0.000030( 24) 2 -0.000018( 41) 0 8 C 5 0.000573( 7) 6 0.000707( 25) 1 0.001411( 42) 0 9 C 8 -0.000185( 8) 5 -0.000415( 26) 6 -0.000794( 43) 0 10 H 9 -0.000010( 9) 8 -0.000012( 27) 5 0.000092( 44) 0 11 H 9 -0.000007( 10) 8 0.000004( 28) 5 0.000017( 45) 0 12 H 8 -0.000007( 11) 5 -0.000001( 29) 6 0.000070( 46) 0 13 H 4 -0.000006( 12) 5 0.000002( 30) 6 -0.000108( 47) 0 14 H 3 0.000004( 13) 4 -0.000000( 31) 5 -0.000012( 48) 0 15 H 2 0.000007( 14) 1 0.000014( 32) 6 -0.000084( 49) 0 16 H 1 0.000004( 15) 2 -0.000028( 33) 3 0.000055( 50) 0 17 H 9 0.000067( 16) 2 -0.000892( 34) 3 0.000366( 51) 0 18 B 8 0.000841( 17) 2 0.001948( 35) 3 -0.000663( 52) 0 19 H 18 -0.000140( 18) 1 -0.000358( 36) 2 -0.000916( 53) 0 20 H 18 0.000031( 19) 19 0.000396( 37) 1 0.000431( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001948079 RMS 0.000513387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt262 Step number 1 out of a maximum of 20 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 2.07474 # OF POINTS ALONG THE PATH = 262 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363158 -0.058216 -0.252170 2 6 0 -2.354100 -0.054257 1.137084 3 6 0 -1.138497 -0.068213 1.819499 4 6 0 0.057501 -0.101676 1.119304 5 6 0 0.060778 -0.119810 -0.280307 6 6 0 -1.163274 -0.082007 -0.954008 7 1 0 -1.173855 -0.080276 -2.038334 8 6 0 1.291665 -0.224043 -1.081401 9 6 0 2.503360 -0.672704 -0.652339 10 1 0 3.273419 -0.941113 -1.360458 11 1 0 2.655479 -0.993280 0.368915 12 1 0 1.158275 -0.074840 -2.146298 13 1 0 0.993993 -0.091244 1.663297 14 1 0 -1.125897 -0.048245 2.902700 15 1 0 -3.286435 -0.031027 1.688305 16 1 0 -3.302525 -0.037859 -0.791449 17 1 0 3.648084 1.089047 -0.063850 18 5 0 2.687393 1.296567 -0.761741 19 1 0 1.851887 1.926826 -0.189950 20 1 0 2.930318 1.560991 -1.899953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389289 0.000000 3 C 2.406597 1.394123 0.000000 4 C 2.782521 2.412133 1.386291 0.000000 5 C 2.424882 2.800881 2.418700 1.399732 0.000000 6 C 1.390275 2.406554 2.773653 2.406097 1.397715 7 H 2.145999 3.387763 3.858014 3.389303 2.148614 8 C 3.751380 4.271077 3.787504 2.526111 1.472310 9 C 4.921456 5.213390 4.442805 3.073600 2.531858 10 H 5.811954 6.220385 5.508092 4.146806 3.487452 11 H 5.142647 5.154390 4.165837 2.847373 2.813701 12 H 3.998561 4.808097 4.582876 3.446241 2.165282 13 H 3.865304 3.389395 2.138328 1.083077 2.156224 14 H 3.388823 2.150795 1.083458 2.140978 3.397771 15 H 2.149098 1.083343 2.152262 3.392736 3.884218 16 H 1.083349 2.149190 3.391311 3.865853 3.402909 17 H 6.122640 6.227006 5.272344 3.963580 3.791695 18 B 5.253871 5.554000 4.812781 3.522747 3.022748 19 H 4.659493 4.834877 4.118308 3.008121 2.721204 20 H 5.775631 6.305371 5.748382 4.487032 3.699001 6 7 8 9 10 6 C 0.000000 7 H 1.084379 0.000000 8 C 2.462342 2.648618 0.000000 9 C 3.726142 3.974149 1.361468 0.000000 10 H 4.537346 4.580262 2.125891 1.080030 0.000000 11 H 4.142876 4.614349 2.134275 1.081142 1.837199 12 H 2.609827 2.334634 1.083541 2.097286 2.416983 13 H 3.391780 4.289727 2.763984 2.824616 3.880869 14 H 3.857037 4.941370 4.663536 5.118570 6.190776 15 H 3.390019 4.284071 5.354206 6.277905 7.290740 16 H 2.145873 2.467339 4.607094 5.842147 6.662033 17 H 5.031194 5.340131 2.883111 2.181853 2.437851 18 B 4.094516 4.293555 2.088658 1.980875 2.389372 19 H 3.702754 4.074321 2.394738 2.719518 3.408212 20 H 4.511291 4.422346 2.557647 2.593883 2.582499 11 12 13 14 15 11 H 0.000000 12 H 3.067808 0.000000 13 H 2.291207 3.813171 0.000000 14 H 4.648867 5.541708 2.455994 0.000000 15 H 6.162229 5.870396 4.280925 2.478502 0.000000 16 H 6.144680 4.662159 4.948606 4.287721 2.479815 17 H 2.347049 3.448242 3.379397 5.734522 7.239625 18 B 2.553977 2.477086 3.267175 5.456906 6.591801 19 H 3.079790 2.883585 2.871082 4.725737 5.810627 20 H 3.427477 2.424204 4.379040 6.489068 7.352424 16 17 18 19 20 16 H 0.000000 17 H 7.078862 0.000000 18 B 6.136831 1.205423 0.000000 19 H 5.548852 1.985975 1.192577 0.000000 20 H 6.529429 2.027115 1.193507 2.054497 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8304873 1.0461298 0.9188348 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.8324066167 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.45D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000018 0.000070 -0.000011 Rot= 1.000000 0.000030 0.000019 -0.000010 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372589858 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.20940932D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.38D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.39D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.68D-04 3.75D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.24D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-09 4.86D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.59D-12 2.35D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.56D-15 9.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 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 -0.000097500 0.000154694 0.000079576 2 6 -0.000050198 0.000237440 0.000084782 3 6 -0.000036512 -0.000105633 0.000045105 4 6 -0.000061580 -0.000445104 0.000006014 5 6 -0.000099190 -0.000350768 0.000001947 6 6 -0.000128344 -0.000132595 0.000042088 7 1 -0.000013927 -0.000008713 0.000003571 8 6 -0.000085728 -0.000126593 0.000010667 9 6 -0.000033975 0.000095184 -0.000038545 10 1 0.000011862 0.000049108 -0.000001179 11 1 -0.000002296 -0.000006792 -0.000008263 12 1 0.000001928 0.000036758 0.000006139 13 1 -0.000003900 -0.000059438 -0.000001641 14 1 0.000000326 -0.000007751 0.000003707 15 1 -0.000002024 0.000045068 0.000009402 16 1 -0.000009266 0.000030367 0.000009423 17 1 -0.000143574 0.000124629 0.000238713 18 5 0.000580397 0.000491278 -0.000187669 19 1 -0.000097475 0.000080211 -0.000311653 20 1 0.000270975 -0.000101348 0.000007816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580397 RMS 0.000154962 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000163( 1) 3 C 2 0.000105( 2) 1 0.000490( 20) 4 C 3 0.000190( 3) 2 0.000678( 21) 1 0.000734( 38) 0 5 C 4 0.000083( 4) 3 0.000632( 22) 2 0.000937( 39) 0 6 C 1 0.000065( 5) 2 0.000444( 23) 3 -0.000374( 40) 0 7 H 6 -0.000003( 6) 1 -0.000029( 24) 2 -0.000016( 41) 0 8 C 5 0.000531( 7) 6 0.000693( 25) 1 0.001321( 42) 0 9 C 8 -0.000184( 8) 5 -0.000449( 26) 6 -0.000793( 43) 0 10 H 9 -0.000010( 9) 8 -0.000009( 27) 5 0.000087( 44) 0 11 H 9 -0.000006( 10) 8 0.000002( 28) 5 0.000016( 45) 0 12 H 8 -0.000007( 11) 5 0.000000( 29) 6 0.000068( 46) 0 13 H 4 -0.000006( 12) 5 0.000002( 30) 6 -0.000105( 47) 0 14 H 3 0.000004( 13) 4 -0.000001( 31) 5 -0.000014( 48) 0 15 H 2 0.000007( 14) 1 0.000014( 32) 6 -0.000080( 49) 0 16 H 1 0.000003( 15) 2 -0.000026( 33) 3 0.000054( 50) 0 17 H 9 0.000062( 16) 2 -0.000900( 34) 3 0.000355( 51) 0 18 B 8 0.000769( 17) 2 0.001914( 35) 3 -0.000649( 52) 0 19 H 18 -0.000143( 18) 1 -0.000360( 36) 2 -0.000909( 53) 0 20 H 18 0.000027( 19) 19 0.000394( 37) 1 0.000427( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001913526 RMS 0.000495882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt263 Step number 1 out of a maximum of 20 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 2.11389 # OF POINTS ALONG THE PATH = 263 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363417 -0.057791 -0.251954 2 6 0 -2.354231 -0.053617 1.137314 3 6 0 -1.138591 -0.068511 1.819623 4 6 0 0.057338 -0.102887 1.119320 5 6 0 0.060514 -0.120750 -0.280301 6 6 0 -1.163616 -0.082354 -0.953894 7 1 0 -1.174299 -0.080537 -2.038219 8 6 0 1.291443 -0.224364 -1.081367 9 6 0 2.503266 -0.672440 -0.652432 10 1 0 3.273829 -0.939535 -1.360494 11 1 0 2.655389 -0.993498 0.368662 12 1 0 1.158349 -0.073634 -2.146125 13 1 0 0.993878 -0.093173 1.663249 14 1 0 -1.125883 -0.048517 2.902820 15 1 0 -3.286501 -0.029580 1.688612 16 1 0 -3.302821 -0.036870 -0.791145 17 1 0 3.643722 1.092997 -0.055683 18 5 0 2.689064 1.297958 -0.762338 19 1 0 1.848225 1.929718 -0.199904 20 1 0 2.939259 1.557705 -1.900044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389304 0.000000 3 C 2.406604 1.394112 0.000000 4 C 2.782531 2.412140 1.386309 0.000000 5 C 2.424914 2.800917 2.418732 1.399738 0.000000 6 C 1.390268 2.406562 2.773664 2.406110 1.397747 7 H 2.145988 3.387768 3.858025 3.389318 2.148640 8 C 3.751489 4.271140 3.787492 2.526024 1.472287 9 C 4.921664 5.213580 4.442849 3.073444 2.531774 10 H 5.812476 6.220849 5.508292 4.146718 3.487494 11 H 5.142871 5.154658 4.165954 2.847199 2.813577 12 H 3.998871 4.808283 4.582915 3.446188 2.165354 13 H 3.865318 3.389396 2.138337 1.083079 2.156227 14 H 3.388831 2.150786 1.083457 2.140991 3.397796 15 H 2.149110 1.083343 2.152253 3.392746 3.884255 16 H 1.083349 2.149199 3.391312 3.865864 3.402943 17 H 6.119522 6.222010 5.266535 3.958904 3.789856 18 B 5.256055 5.556102 4.815050 3.525477 3.025619 19 H 4.657341 4.835536 4.122193 3.013156 2.721542 20 H 5.783114 6.312127 5.754074 4.492170 3.705125 6 7 8 9 10 6 C 0.000000 7 H 1.084379 0.000000 8 C 2.462464 2.648798 0.000000 9 C 3.726272 3.974322 1.361349 0.000000 10 H 4.537731 4.580723 2.125849 1.080027 0.000000 11 H 4.142962 4.614443 2.134128 1.081135 1.837216 12 H 2.610174 2.335152 1.083579 2.097258 2.417076 13 H 3.391804 4.289757 2.763815 2.824213 3.880403 14 H 3.857047 4.941380 4.663489 5.118576 6.190899 15 H 3.390023 4.284070 5.354278 6.278149 7.291295 16 H 2.145869 2.467328 4.607238 5.842417 6.662679 17 H 5.029784 5.340501 2.884560 2.184837 2.443469 18 B 4.096962 4.295776 2.091074 1.982188 2.388748 19 H 3.699746 4.068928 2.393127 2.721229 3.407629 20 H 4.518692 4.429931 2.561504 2.592329 2.576676 11 12 13 14 15 11 H 0.000000 12 H 3.067806 0.000000 13 H 2.290668 3.812973 0.000000 14 H 4.648974 5.541678 2.455996 0.000000 15 H 6.162585 5.870590 4.280926 2.478494 0.000000 16 H 6.144962 4.662548 4.948620 4.287724 2.479821 17 H 2.347409 3.450805 3.373930 5.727558 7.233998 18 B 2.555595 2.477745 3.269920 5.458956 6.593701 19 H 3.085445 2.876999 2.879816 4.731345 5.811260 20 H 3.425821 2.427646 4.382575 6.494062 7.359213 16 17 18 19 20 16 H 0.000000 17 H 7.076154 0.000000 18 B 6.138834 1.205297 0.000000 19 H 5.545296 1.986130 1.192671 0.000000 20 H 6.537269 2.028272 1.193499 2.054076 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8292822 1.0456854 0.9185645 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.7928552736 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.46D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000019 0.000068 -0.000011 Rot= 1.000000 0.000031 0.000020 -0.000010 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372614283 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.20867724D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.38D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.39D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.68D-04 3.75D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.23D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-09 4.82D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.60D-12 2.35D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.59D-15 9.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 342 with 63 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 -0.000089332 0.000152707 0.000076936 2 6 -0.000044478 0.000225112 0.000081912 3 6 -0.000032030 -0.000109266 0.000043859 4 6 -0.000055986 -0.000429975 0.000006181 5 6 -0.000091909 -0.000329342 0.000002185 6 6 -0.000119320 -0.000118989 0.000040899 7 1 -0.000013009 -0.000007208 0.000003483 8 6 -0.000076120 -0.000105014 0.000011034 9 6 -0.000030581 0.000095241 -0.000029084 10 1 0.000011471 0.000046207 0.000000073 11 1 -0.000003047 -0.000006329 -0.000007182 12 1 0.000002316 0.000035716 0.000005876 13 1 -0.000003467 -0.000057638 -0.000001482 14 1 0.000000590 -0.000008771 0.000003644 15 1 -0.000001595 0.000042772 0.000009047 16 1 -0.000008470 0.000029681 0.000009102 17 1 -0.000149546 0.000123033 0.000235156 18 5 0.000533541 0.000448363 -0.000190998 19 1 -0.000096656 0.000076064 -0.000311574 20 1 0.000267629 -0.000102363 0.000010934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533541 RMS 0.000146856 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000163( 1) 3 C 2 0.000089( 2) 1 0.000425( 20) 4 C 3 0.000164( 3) 2 0.000575( 21) 1 0.000765( 38) 0 5 C 4 0.000076( 4) 3 0.000548( 22) 2 0.000935( 39) 0 6 C 1 0.000070( 5) 2 0.000426( 23) 3 -0.000314( 40) 0 7 H 6 -0.000003( 6) 1 -0.000027( 24) 2 -0.000013( 41) 0 8 C 5 0.000492( 7) 6 0.000680( 25) 1 0.001232( 42) 0 9 C 8 -0.000183( 8) 5 -0.000481( 26) 6 -0.000792( 43) 0 10 H 9 -0.000010( 9) 8 -0.000006( 27) 5 0.000082( 44) 0 11 H 9 -0.000005( 10) 8 -0.000000( 28) 5 0.000015( 45) 0 12 H 8 -0.000007( 11) 5 0.000001( 29) 6 0.000066( 46) 0 13 H 4 -0.000005( 12) 5 0.000002( 30) 6 -0.000102( 47) 0 14 H 3 0.000004( 13) 4 -0.000001( 31) 5 -0.000016( 48) 0 15 H 2 0.000006( 14) 1 0.000014( 32) 6 -0.000076( 49) 0 16 H 1 0.000003( 15) 2 -0.000025( 33) 3 0.000052( 50) 0 17 H 9 0.000056( 16) 2 -0.000908( 34) 3 0.000343( 51) 0 18 B 8 0.000702( 17) 2 0.001878( 35) 3 -0.000633( 52) 0 19 H 18 -0.000145( 18) 1 -0.000360( 36) 2 -0.000901( 53) 0 20 H 18 0.000023( 19) 19 0.000392( 37) 1 0.000423( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001877814 RMS 0.000479742 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= -0.0000039742 Current lowest Hessian eigenvalue = 0.0000158003 Pt264 Step number 1 out of a maximum of 20 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 2.15303 # OF POINTS ALONG THE PATH = 264 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363658 -0.057362 -0.251740 2 6 0 -2.354349 -0.052999 1.137541 3 6 0 -1.138675 -0.068824 1.819745 4 6 0 0.057188 -0.104080 1.119336 5 6 0 0.060265 -0.121651 -0.280294 6 6 0 -1.163940 -0.082671 -0.953780 7 1 0 -1.174722 -0.080754 -2.038104 8 6 0 1.291242 -0.224635 -1.081332 9 6 0 2.503180 -0.672170 -0.652501 10 1 0 3.274234 -0.938021 -1.360490 11 1 0 2.655274 -0.993703 0.368441 12 1 0 1.158436 -0.072440 -2.145955 13 1 0 0.993772 -0.095082 1.663204 14 1 0 -1.125859 -0.048829 2.902941 15 1 0 -3.286554 -0.028181 1.688913 16 1 0 -3.303098 -0.035882 -0.790846 17 1 0 3.639093 1.096973 -0.047452 18 5 0 2.690630 1.299250 -0.762957 19 1 0 1.844501 1.932541 -0.210053 20 1 0 2.948275 1.554322 -1.900050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389319 0.000000 3 C 2.406609 1.394100 0.000000 4 C 2.782540 2.412147 1.386327 0.000000 5 C 2.424944 2.800952 2.418762 1.399744 0.000000 6 C 1.390261 2.406570 2.773675 2.406122 1.397777 7 H 2.145976 3.387774 3.858036 3.389333 2.148665 8 C 3.751600 4.271205 3.787483 2.525939 1.472268 9 C 4.921861 5.213752 4.442874 3.073274 2.531688 10 H 5.812979 6.221284 5.508464 4.146612 3.487533 11 H 5.143057 5.154877 4.166021 2.846985 2.813433 12 H 3.999179 4.808470 4.582959 3.446139 2.165431 13 H 3.865330 3.389396 2.138346 1.083080 2.156230 14 H 3.388839 2.150777 1.083456 2.141004 3.397819 15 H 2.149121 1.083344 2.152244 3.392755 3.884290 16 H 1.083349 2.149208 3.391312 3.865873 3.402974 17 H 6.116147 6.216751 5.260474 3.953982 3.787779 18 B 5.258096 5.558083 4.817215 3.528085 3.028324 19 H 4.655111 4.836189 4.126122 3.018209 2.721789 20 H 5.790604 6.318882 5.759743 4.497263 3.711212 6 7 8 9 10 6 C 0.000000 7 H 1.084379 0.000000 8 C 2.462589 2.648980 0.000000 9 C 3.726398 3.974498 1.361241 0.000000 10 H 4.538108 4.581188 2.125819 1.080024 0.000000 11 H 4.143023 4.614521 2.133984 1.081128 1.837230 12 H 2.610520 2.335665 1.083615 2.097240 2.417186 13 H 3.391826 4.289785 2.763649 2.823798 3.879921 14 H 3.857057 4.941390 4.663445 5.118559 6.190988 15 H 3.390028 4.284070 5.354351 6.278372 7.291819 16 H 2.145865 2.467317 4.607383 5.842676 6.663306 17 H 5.028133 5.340651 2.885821 2.187751 2.449162 18 B 4.099247 4.297832 2.093293 1.983390 2.388100 19 H 3.696610 4.063353 2.391366 2.722892 3.407018 20 H 4.526089 4.437526 2.565296 2.590706 2.570826 11 12 13 14 15 11 H 0.000000 12 H 3.067806 0.000000 13 H 2.290092 3.812784 0.000000 14 H 4.649026 5.541652 2.455997 0.000000 15 H 6.162889 5.870785 4.280926 2.478486 0.000000 16 H 6.145207 4.662934 4.948632 4.287726 2.479826 17 H 2.347721 3.453245 3.368244 5.720354 7.228107 18 B 2.557136 2.478272 3.272576 5.460926 6.595489 19 H 3.091102 2.870252 2.888613 4.737045 5.811904 20 H 3.424081 2.431120 4.386046 6.499029 7.366008 16 17 18 19 20 16 H 0.000000 17 H 7.073190 0.000000 18 B 6.140695 1.205175 0.000000 19 H 5.541641 1.986246 1.192768 0.000000 20 H 6.545132 2.029413 1.193492 2.053645 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8281789 1.0452688 0.9183111 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.7562162054 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.46D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000021 0.000066 -0.000010 Rot= 1.000000 0.000031 0.000021 -0.000011 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372638208 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.20791393D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.38D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.39D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.68D-04 3.75D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.23D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-09 4.81D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.61D-12 2.35D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.61D-15 9.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 342 with 63 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 -0.000081698 0.000150806 0.000074309 2 6 -0.000038977 0.000212775 0.000079265 3 6 -0.000027497 -0.000112558 0.000042616 4 6 -0.000050562 -0.000414834 0.000005996 5 6 -0.000084925 -0.000308634 0.000002558 6 6 -0.000110518 -0.000105475 0.000039624 7 1 -0.000012162 -0.000005718 0.000003364 8 6 -0.000067435 -0.000085729 0.000011304 9 6 -0.000027456 0.000094974 -0.000020012 10 1 0.000011112 0.000043328 0.000001227 11 1 -0.000003713 -0.000005786 -0.000006125 12 1 0.000002681 0.000034527 0.000005640 13 1 -0.000003171 -0.000055827 -0.000001421 14 1 0.000000823 -0.000009732 0.000003528 15 1 -0.000001254 0.000040467 0.000008729 16 1 -0.000007814 0.000029013 0.000008746 17 1 -0.000154947 0.000121617 0.000231292 18 5 0.000489228 0.000407997 -0.000193505 19 1 -0.000095637 0.000071866 -0.000311110 20 1 0.000263924 -0.000103075 0.000013973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489228 RMS 0.000139289 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000163( 1) 3 C 2 0.000075( 2) 1 0.000364( 20) 4 C 3 0.000139( 3) 2 0.000477( 21) 1 0.000792( 38) 0 5 C 4 0.000069( 4) 3 0.000467( 22) 2 0.000930( 39) 0 6 C 1 0.000076( 5) 2 0.000409( 23) 3 -0.000257( 40) 0 7 H 6 -0.000003( 6) 1 -0.000025( 24) 2 -0.000010( 41) 0 8 C 5 0.000453( 7) 6 0.000667( 25) 1 0.001144( 42) 0 9 C 8 -0.000182( 8) 5 -0.000510( 26) 6 -0.000791( 43) 0 10 H 9 -0.000010( 9) 8 -0.000004( 27) 5 0.000077( 44) 0 11 H 9 -0.000004( 10) 8 -0.000002( 28) 5 0.000014( 45) 0 12 H 8 -0.000006( 11) 5 0.000002( 29) 6 0.000064( 46) 0 13 H 4 -0.000005( 12) 5 0.000002( 30) 6 -0.000099( 47) 0 14 H 3 0.000003( 13) 4 -0.000002( 31) 5 -0.000017( 48) 0 15 H 2 0.000006( 14) 1 0.000014( 32) 6 -0.000071( 49) 0 16 H 1 0.000002( 15) 2 -0.000024( 33) 3 0.000051( 50) 0 17 H 9 0.000051( 16) 2 -0.000913( 34) 3 0.000330( 51) 0 18 B 8 0.000638( 17) 2 0.001841( 35) 3 -0.000617( 52) 0 19 H 18 -0.000148( 18) 1 -0.000360( 36) 2 -0.000891( 53) 0 20 H 18 0.000019( 19) 19 0.000389( 37) 1 0.000419( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001840789 RMS 0.000464823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt265 Step number 1 out of a maximum of 20 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 2.19218 # OF POINTS ALONG THE PATH = 265 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363883 -0.056930 -0.251529 2 6 0 -2.354454 -0.052404 1.137765 3 6 0 -1.138748 -0.069153 1.819866 4 6 0 0.057050 -0.105254 1.119353 5 6 0 0.060030 -0.122511 -0.280286 6 6 0 -1.164246 -0.082956 -0.953668 7 1 0 -1.175126 -0.080925 -2.037991 8 6 0 1.291062 -0.224859 -1.081296 9 6 0 2.503100 -0.671897 -0.652545 10 1 0 3.274634 -0.936573 -1.360446 11 1 0 2.655135 -0.993892 0.368251 12 1 0 1.158538 -0.071265 -2.145789 13 1 0 0.993676 -0.096968 1.663162 14 1 0 -1.125827 -0.049179 2.903060 15 1 0 -3.286596 -0.026832 1.689210 16 1 0 -3.303358 -0.034898 -0.790552 17 1 0 3.634208 1.100982 -0.039172 18 5 0 2.692092 1.300445 -0.763596 19 1 0 1.840723 1.935287 -0.220385 20 1 0 2.957350 1.550850 -1.899968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389334 0.000000 3 C 2.406613 1.394089 0.000000 4 C 2.782547 2.412153 1.386346 0.000000 5 C 2.424971 2.800985 2.418792 1.399749 0.000000 6 C 1.390254 2.406579 2.773686 2.406133 1.397805 7 H 2.145965 3.387780 3.858047 3.389346 2.148689 8 C 3.751712 4.271272 3.787475 2.525856 1.472254 9 C 4.922045 5.213906 4.442880 3.073088 2.531599 10 H 5.813463 6.221692 5.508607 4.146486 3.487567 11 H 5.143206 5.155049 4.166038 2.846731 2.813268 12 H 3.999484 4.808658 4.583006 3.446097 2.165513 13 H 3.865340 3.389396 2.138355 1.083082 2.156232 14 H 3.388846 2.150767 1.083455 2.141017 3.397842 15 H 2.149133 1.083344 2.152235 3.392765 3.884324 16 H 1.083348 2.149217 3.391311 3.865880 3.403002 17 H 6.112524 6.211244 5.254174 3.948828 3.785475 18 B 5.259997 5.559946 4.819276 3.530572 3.030865 19 H 4.652807 4.836837 4.130091 3.023275 2.721946 20 H 5.798089 6.325623 5.765379 4.502301 3.717253 6 7 8 9 10 6 C 0.000000 7 H 1.084379 0.000000 8 C 2.462715 2.649163 0.000000 9 C 3.726521 3.974677 1.361141 0.000000 10 H 4.538478 4.581655 2.125798 1.080019 0.000000 11 H 4.143060 4.614586 2.133844 1.081120 1.837242 12 H 2.610864 2.336172 1.083651 2.097233 2.417310 13 H 3.391847 4.289813 2.763484 2.823367 3.879422 14 H 3.857068 4.941399 4.663401 5.118518 6.191043 15 H 3.390033 4.284070 5.354426 6.278576 7.292309 16 H 2.145860 2.467305 4.607528 5.842925 6.663916 17 H 5.026248 5.340587 2.886903 2.190600 2.454932 18 B 4.101374 4.299726 2.095321 1.984485 2.387433 19 H 3.693352 4.057604 2.389462 2.724502 3.406380 20 H 4.533471 4.445120 2.569023 2.589017 2.564962 11 12 13 14 15 11 H 0.000000 12 H 3.067807 0.000000 13 H 2.289478 3.812604 0.000000 14 H 4.649023 5.541632 2.455998 0.000000 15 H 6.163141 5.870980 4.280926 2.478479 0.000000 16 H 6.145415 4.663314 4.948643 4.287729 2.479832 17 H 2.347994 3.455567 3.362355 5.712927 7.221966 18 B 2.558599 2.478676 3.275139 5.462816 6.597169 19 H 3.096748 2.863356 2.897464 4.742830 5.812561 20 H 3.422260 2.434627 4.389443 6.503961 7.372797 16 17 18 19 20 16 H 0.000000 17 H 7.069979 0.000000 18 B 6.142417 1.205055 0.000000 19 H 5.537896 1.986326 1.192867 0.000000 20 H 6.553004 2.030537 1.193485 2.053204 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8271738 1.0448797 0.9180746 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.7224173652 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.46D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000022 0.000064 -0.000010 Rot= 1.000000 0.000032 0.000021 -0.000011 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372661650 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.20712189D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.38D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.39D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.68D-04 3.75D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.22D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-09 4.80D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.61D-12 2.35D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.64D-15 9.88D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 342 with 63 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 -0.000074431 0.000148978 0.000071777 2 6 -0.000033744 0.000200503 0.000076621 3 6 -0.000023208 -0.000115519 0.000041326 4 6 -0.000045365 -0.000399730 0.000005794 5 6 -0.000078316 -0.000288583 0.000002649 6 6 -0.000102301 -0.000092136 0.000038324 7 1 -0.000011348 -0.000004249 0.000003256 8 6 -0.000059331 -0.000068651 0.000011436 9 6 -0.000024487 0.000094444 -0.000011352 10 1 0.000010717 0.000040491 0.000002329 11 1 -0.000004298 -0.000005172 -0.000005080 12 1 0.000002982 0.000033202 0.000005363 13 1 -0.000002816 -0.000054009 -0.000001350 14 1 0.000001063 -0.000010632 0.000003433 15 1 -0.000000897 0.000038166 0.000008418 16 1 -0.000007150 0.000028361 0.000008431 17 1 -0.000159832 0.000120322 0.000227069 18 5 0.000447342 0.000370050 -0.000195203 19 1 -0.000094438 0.000067651 -0.000310197 20 1 0.000259858 -0.000103485 0.000016955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447342 RMS 0.000132227 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000163( 1) 3 C 2 0.000061( 2) 1 0.000306( 20) 4 C 3 0.000115( 3) 2 0.000384( 21) 1 0.000816( 38) 0 5 C 4 0.000062( 4) 3 0.000390( 22) 2 0.000924( 39) 0 6 C 1 0.000080( 5) 2 0.000393( 23) 3 -0.000201( 40) 0 7 H 6 -0.000003( 6) 1 -0.000023( 24) 2 -0.000008( 41) 0 8 C 5 0.000416( 7) 6 0.000654( 25) 1 0.001058( 42) 0 9 C 8 -0.000181( 8) 5 -0.000536( 26) 6 -0.000788( 43) 0 10 H 9 -0.000010( 9) 8 -0.000001( 27) 5 0.000072( 44) 0 11 H 9 -0.000003( 10) 8 -0.000004( 28) 5 0.000013( 45) 0 12 H 8 -0.000006( 11) 5 0.000003( 29) 6 0.000062( 46) 0 13 H 4 -0.000004( 12) 5 0.000001( 30) 6 -0.000095( 47) 0 14 H 3 0.000003( 13) 4 -0.000002( 31) 5 -0.000019( 48) 0 15 H 2 0.000005( 14) 1 0.000014( 32) 6 -0.000067( 49) 0 16 H 1 0.000002( 15) 2 -0.000022( 33) 3 0.000050( 50) 0 17 H 9 0.000046( 16) 2 -0.000918( 34) 3 0.000317( 51) 0 18 B 8 0.000578( 17) 2 0.001802( 35) 3 -0.000601( 52) 0 19 H 18 -0.000150( 18) 1 -0.000360( 36) 2 -0.000880( 53) 0 20 H 18 0.000015( 19) 19 0.000385( 37) 1 0.000414( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001802128 RMS 0.000451030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt266 Step number 1 out of a maximum of 20 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 2.23132 # OF POINTS ALONG THE PATH = 266 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364092 -0.056495 -0.251321 2 6 0 -2.354546 -0.051832 1.137986 3 6 0 -1.138810 -0.069497 1.819986 4 6 0 0.056923 -0.106407 1.119369 5 6 0 0.059809 -0.123331 -0.280278 6 6 0 -1.164535 -0.083207 -0.953557 7 1 0 -1.175510 -0.081048 -2.037879 8 6 0 1.290901 -0.225041 -1.081259 9 6 0 2.503028 -0.671619 -0.652566 10 1 0 3.275027 -0.935194 -1.360363 11 1 0 2.654974 -0.994063 0.368093 12 1 0 1.158651 -0.070114 -2.145628 13 1 0 0.993591 -0.098829 1.663121 14 1 0 -1.125786 -0.049567 2.903179 15 1 0 -3.286627 -0.025535 1.689502 16 1 0 -3.303600 -0.033915 -0.790263 17 1 0 3.629074 1.105026 -0.030857 18 5 0 2.693453 1.301546 -0.764253 19 1 0 1.836898 1.937951 -0.230888 20 1 0 2.966469 1.547298 -1.899796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389348 0.000000 3 C 2.406616 1.394077 0.000000 4 C 2.782553 2.412159 1.386364 0.000000 5 C 2.424995 2.801017 2.418821 1.399752 0.000000 6 C 1.390247 2.406588 2.773697 2.406143 1.397831 7 H 2.145954 3.387787 3.858058 3.389359 2.148712 8 C 3.751824 4.271339 3.787468 2.525775 1.472244 9 C 4.922218 5.214042 4.442865 3.072889 2.531509 10 H 5.813927 6.222071 5.508721 4.146341 3.487597 11 H 5.143319 5.155174 4.166007 2.846439 2.813084 12 H 3.999788 4.808847 4.583058 3.446059 2.165598 13 H 3.865348 3.389394 2.138364 1.083083 2.156235 14 H 3.388853 2.150758 1.083454 2.141030 3.397863 15 H 2.149145 1.083345 2.152226 3.392775 3.884357 16 H 1.083348 2.149226 3.391310 3.865885 3.403028 17 H 6.108664 6.205499 5.247651 3.943456 3.782951 18 B 5.261762 5.561694 4.821234 3.532938 3.033247 19 H 4.650436 4.837485 4.134099 3.028350 2.722016 20 H 5.805558 6.332340 5.770972 4.507277 3.723239 6 7 8 9 10 6 C 0.000000 7 H 1.084380 0.000000 8 C 2.462842 2.649347 0.000000 9 C 3.726640 3.974860 1.361051 0.000000 10 H 4.538841 4.582125 2.125787 1.080014 0.000000 11 H 4.143074 4.614640 2.133708 1.081112 1.837251 12 H 2.611206 2.336672 1.083685 2.097235 2.417447 13 H 3.391866 4.289839 2.763321 2.822923 3.878906 14 H 3.857078 4.941409 4.663358 5.118453 6.191064 15 H 3.390038 4.284071 5.354501 6.278758 7.292767 16 H 2.145855 2.467293 4.607673 5.843163 6.664507 17 H 5.024138 5.340312 2.887814 2.193392 2.460779 18 B 4.103346 4.301461 2.097168 1.985477 2.386751 19 H 3.689978 4.051689 2.387421 2.726059 3.405714 20 H 4.540827 4.452703 2.572686 2.587268 2.559094 11 12 13 14 15 11 H 0.000000 12 H 3.067810 0.000000 13 H 2.288828 3.812432 0.000000 14 H 4.648965 5.541617 2.455999 0.000000 15 H 6.163342 5.871175 4.280926 2.478472 0.000000 16 H 6.145590 4.663690 4.948652 4.287730 2.479837 17 H 2.348235 3.457774 3.356277 5.705291 7.215588 18 B 2.559982 2.478965 3.277609 5.464627 6.598743 19 H 3.102375 2.856322 2.906356 4.748694 5.813233 20 H 3.420361 2.438168 4.392762 6.508847 7.379571 16 17 18 19 20 16 H 0.000000 17 H 7.066530 0.000000 18 B 6.144004 1.204938 0.000000 19 H 5.534066 1.986371 1.192970 0.000000 20 H 6.560874 2.031645 1.193478 2.052752 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8262624 1.0445176 0.9178546 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.6913714107 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.46D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000024 0.000062 -0.000009 Rot= 1.000000 0.000033 0.000021 -0.000011 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372684621 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.20630398D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.38D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.39D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.68D-04 3.75D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.21D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-09 4.79D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.62D-12 2.34D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.66D-15 9.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 342 with 63 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 -0.000067559 0.000147218 0.000069311 2 6 -0.000028758 0.000188368 0.000074044 3 6 -0.000019071 -0.000118155 0.000040010 4 6 -0.000040369 -0.000384704 0.000005474 5 6 -0.000072032 -0.000269210 0.000002594 6 6 -0.000094526 -0.000079037 0.000036977 7 1 -0.000010580 -0.000002812 0.000003145 8 6 -0.000051841 -0.000053604 0.000011414 9 6 -0.000021652 0.000093697 -0.000003097 10 1 0.000010312 0.000037692 0.000003365 11 1 -0.000004804 -0.000004491 -0.000004054 12 1 0.000003239 0.000031742 0.000005066 13 1 -0.000002468 -0.000052193 -0.000001300 14 1 0.000001296 -0.000011473 0.000003336 15 1 -0.000000558 0.000035884 0.000008121 16 1 -0.000006524 0.000027725 0.000008132 17 1 -0.000164174 0.000119107 0.000222499 18 5 0.000407688 0.000334411 -0.000196091 19 1 -0.000093044 0.000063416 -0.000308807 20 1 0.000255425 -0.000103582 0.000019861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407688 RMS 0.000125632 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000162( 1) 3 C 2 0.000048( 2) 1 0.000253( 20) 4 C 3 0.000093( 3) 2 0.000298( 21) 1 0.000838( 38) 0 5 C 4 0.000054( 4) 3 0.000317( 22) 2 0.000917( 39) 0 6 C 1 0.000085( 5) 2 0.000378( 23) 3 -0.000147( 40) 0 7 H 6 -0.000003( 6) 1 -0.000022( 24) 2 -0.000005( 41) 0 8 C 5 0.000381( 7) 6 0.000642( 25) 1 0.000975( 42) 0 9 C 8 -0.000179( 8) 5 -0.000559( 26) 6 -0.000784( 43) 0 10 H 9 -0.000009( 9) 8 0.000001( 27) 5 0.000067( 44) 0 11 H 9 -0.000003( 10) 8 -0.000006( 28) 5 0.000012( 45) 0 12 H 8 -0.000006( 11) 5 0.000003( 29) 6 0.000059( 46) 0 13 H 4 -0.000004( 12) 5 0.000001( 30) 6 -0.000092( 47) 0 14 H 3 0.000003( 13) 4 -0.000003( 31) 5 -0.000020( 48) 0 15 H 2 0.000005( 14) 1 0.000014( 32) 6 -0.000063( 49) 0 16 H 1 0.000002( 15) 2 -0.000021( 33) 3 0.000049( 50) 0 17 H 9 0.000042( 16) 2 -0.000920( 34) 3 0.000303( 51) 0 18 B 8 0.000521( 17) 2 0.001762( 35) 3 -0.000584( 52) 0 19 H 18 -0.000152( 18) 1 -0.000359( 36) 2 -0.000868( 53) 0 20 H 18 0.000011( 19) 19 0.000380( 37) 1 0.000408( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001761581 RMS 0.000438235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt267 Step number 1 out of a maximum of 20 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 2.27047 # OF POINTS ALONG THE PATH = 267 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364285 -0.056055 -0.251117 2 6 0 -2.354625 -0.051285 1.138204 3 6 0 -1.138861 -0.069856 1.820105 4 6 0 0.056809 -0.107539 1.119384 5 6 0 0.059602 -0.124111 -0.280271 6 6 0 -1.164807 -0.083425 -0.953449 7 1 0 -1.175876 -0.081123 -2.037769 8 6 0 1.290759 -0.225183 -1.081221 9 6 0 2.502963 -0.671339 -0.652563 10 1 0 3.275412 -0.933884 -1.360241 11 1 0 2.654793 -0.994212 0.367969 12 1 0 1.158775 -0.068995 -2.145473 13 1 0 0.993516 -0.100663 1.663080 14 1 0 -1.125736 -0.049991 2.903297 15 1 0 -3.286646 -0.024293 1.689789 16 1 0 -3.303826 -0.032935 -0.789978 17 1 0 3.623701 1.109108 -0.022522 18 5 0 2.694716 1.302556 -0.764925 19 1 0 1.833033 1.940528 -0.241549 20 1 0 2.975618 1.543676 -1.899531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389363 0.000000 3 C 2.406619 1.394064 0.000000 4 C 2.782557 2.412164 1.386383 0.000000 5 C 2.425017 2.801047 2.418850 1.399756 0.000000 6 C 1.390240 2.406598 2.773708 2.406151 1.397856 7 H 2.145944 3.387794 3.858068 3.389370 2.148733 8 C 3.751936 4.271407 3.787463 2.525695 1.472238 9 C 4.922381 5.214161 4.442831 3.072675 2.531417 10 H 5.814373 6.222422 5.508807 4.146178 3.487622 11 H 5.143398 5.155254 4.165926 2.846108 2.812882 12 H 4.000088 4.809036 4.583114 3.446027 2.165687 13 H 3.865355 3.389392 2.138372 1.083084 2.156237 14 H 3.388859 2.150749 1.083453 2.141044 3.397884 15 H 2.149156 1.083345 2.152216 3.392784 3.884388 16 H 1.083348 2.149234 3.391308 3.865889 3.403051 17 H 6.104575 6.199530 5.240918 3.937879 3.780220 18 B 5.263394 5.563329 4.823091 3.535186 3.035472 19 H 4.648002 4.838132 4.138141 3.033428 2.722001 20 H 5.813000 6.339024 5.776514 4.512184 3.729164 6 7 8 9 10 6 C 0.000000 7 H 1.084380 0.000000 8 C 2.462971 2.649532 0.000000 9 C 3.726756 3.975047 1.360970 0.000000 10 H 4.539197 4.582599 2.125784 1.080008 0.000000 11 H 4.143069 4.614686 2.133575 1.081103 1.837258 12 H 2.611544 2.337165 1.083719 2.097246 2.417598 13 H 3.391884 4.289863 2.763159 2.822464 3.878374 14 H 3.857088 4.941419 4.663316 5.118365 6.191052 15 H 3.390044 4.284072 5.354576 6.278921 7.293192 16 H 2.145850 2.467281 4.607818 5.843392 6.665079 17 H 5.021809 5.339832 2.888563 2.196132 2.466701 18 B 4.105168 4.303043 2.098839 1.986368 2.386059 19 H 3.686494 4.045617 2.385250 2.727560 3.405022 20 H 4.548148 4.460266 2.576285 2.585463 2.553236 11 12 13 14 15 11 H 0.000000 12 H 3.067814 0.000000 13 H 2.288140 3.812268 0.000000 14 H 4.648853 5.541608 2.455999 0.000000 15 H 6.163492 5.871371 4.280926 2.478466 0.000000 16 H 6.145732 4.664061 4.948659 4.287732 2.479842 17 H 2.348450 3.459871 3.350026 5.697462 7.208987 18 B 2.561286 2.479149 3.279987 5.466359 6.600214 19 H 3.107973 2.849163 2.915281 4.754633 5.813923 20 H 3.418385 2.441743 4.395996 6.513680 7.386317 16 17 18 19 20 16 H 0.000000 17 H 7.062852 0.000000 18 B 6.145459 1.204823 0.000000 19 H 5.530158 1.986384 1.193074 0.000000 20 H 6.568730 2.032738 1.193472 2.052290 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8254405 1.0441819 0.9176508 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.6629882914 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.47D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000025 0.000061 -0.000009 Rot= 1.000000 0.000034 0.000022 -0.000012 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372707126 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.20546316D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.38D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.40D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.68D-04 3.75D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.21D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.26D-09 4.77D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.63D-12 2.33D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.68D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 342 with 63 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 -0.000061064 0.000145518 0.000066903 2 6 -0.000024009 0.000176434 0.000071528 3 6 -0.000015079 -0.000120470 0.000038662 4 6 -0.000035570 -0.000369796 0.000005036 5 6 -0.000066052 -0.000250524 0.000002400 6 6 -0.000087167 -0.000066232 0.000035588 7 1 -0.000009855 -0.000001414 0.000003030 8 6 -0.000044927 -0.000040443 0.000011244 9 6 -0.000018926 0.000092777 0.000004746 10 1 0.000009899 0.000034934 0.000004335 11 1 -0.000005231 -0.000003746 -0.000003048 12 1 0.000003452 0.000030159 0.000004751 13 1 -0.000002130 -0.000050387 -0.000001267 14 1 0.000001524 -0.000012255 0.000003234 15 1 -0.000000237 0.000033632 0.000007838 16 1 -0.000005936 0.000027105 0.000007846 17 1 -0.000167967 0.000117934 0.000217582 18 5 0.000370108 0.000300968 -0.000196174 19 1 -0.000091456 0.000059169 -0.000306912 20 1 0.000250621 -0.000103363 0.000022680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370108 RMS 0.000119470 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000162( 1) 3 C 2 0.000036( 2) 1 0.000203( 20) 4 C 3 0.000071( 3) 2 0.000216( 21) 1 0.000856( 38) 0 5 C 4 0.000047( 4) 3 0.000248( 22) 2 0.000908( 39) 0 6 C 1 0.000089( 5) 2 0.000364( 23) 3 -0.000095( 40) 0 7 H 6 -0.000003( 6) 1 -0.000020( 24) 2 -0.000003( 41) 0 8 C 5 0.000347( 7) 6 0.000630( 25) 1 0.000893( 42) 0 9 C 8 -0.000178( 8) 5 -0.000580( 26) 6 -0.000780( 43) 0 10 H 9 -0.000009( 9) 8 0.000003( 27) 5 0.000062( 44) 0 11 H 9 -0.000002( 10) 8 -0.000007( 28) 5 0.000010( 45) 0 12 H 8 -0.000006( 11) 5 0.000004( 29) 6 0.000056( 46) 0 13 H 4 -0.000004( 12) 5 0.000001( 30) 6 -0.000089( 47) 0 14 H 3 0.000003( 13) 4 -0.000003( 31) 5 -0.000022( 48) 0 15 H 2 0.000004( 14) 1 0.000013( 32) 6 -0.000059( 49) 0 16 H 1 0.000001( 15) 2 -0.000020( 33) 3 0.000048( 50) 0 17 H 9 0.000038( 16) 2 -0.000920( 34) 3 0.000289( 51) 0 18 B 8 0.000467( 17) 2 0.001719( 35) 3 -0.000567( 52) 0 19 H 18 -0.000154( 18) 1 -0.000358( 36) 2 -0.000854( 53) 0 20 H 18 0.000008( 19) 19 0.000375( 37) 1 0.000402( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001718931 RMS 0.000426306 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt268 Step number 1 out of a maximum of 20 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 2.30961 # OF POINTS ALONG THE PATH = 268 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364463 -0.055612 -0.250915 2 6 0 -2.354692 -0.050762 1.138420 3 6 0 -1.138901 -0.070228 1.820222 4 6 0 0.056707 -0.108650 1.119398 5 6 0 0.059408 -0.124851 -0.280264 6 6 0 -1.165063 -0.083609 -0.953342 7 1 0 -1.176223 -0.081150 -2.037662 8 6 0 1.290633 -0.225292 -1.081184 9 6 0 2.502904 -0.671055 -0.652537 10 1 0 3.275790 -0.932647 -1.360081 11 1 0 2.654594 -0.994335 0.367877 12 1 0 1.158908 -0.067911 -2.145325 13 1 0 0.993451 -0.102471 1.663040 14 1 0 -1.125676 -0.050452 2.903413 15 1 0 -3.286653 -0.023106 1.690072 16 1 0 -3.304035 -0.031957 -0.789698 17 1 0 3.618097 1.113231 -0.014178 18 5 0 2.695882 1.303479 -0.765611 19 1 0 1.829135 1.943012 -0.252356 20 1 0 2.984784 1.539990 -1.899172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389377 0.000000 3 C 2.406620 1.394052 0.000000 4 C 2.782559 2.412169 1.386402 0.000000 5 C 2.425037 2.801076 2.418877 1.399758 0.000000 6 C 1.390233 2.406608 2.773719 2.406159 1.397879 7 H 2.145933 3.387802 3.858079 3.389380 2.148753 8 C 3.752049 4.271475 3.787458 2.525617 1.472236 9 C 4.922533 5.214262 4.442777 3.072447 2.531324 10 H 5.814800 6.222745 5.508865 4.145996 3.487643 11 H 5.143446 5.155289 4.165799 2.845740 2.812664 12 H 4.000386 4.809226 4.583175 3.446001 2.165779 13 H 3.865359 3.389389 2.138381 1.083085 2.156239 14 H 3.388865 2.150740 1.083453 2.141057 3.397905 15 H 2.149168 1.083345 2.152207 3.392793 3.884417 16 H 1.083348 2.149242 3.391305 3.865892 3.403072 17 H 6.100267 6.193349 5.233988 3.932110 3.777289 18 B 5.264896 5.564854 4.824849 3.537317 3.037545 19 H 4.645510 4.838780 4.142215 3.038507 2.721905 20 H 5.820407 6.345664 5.781995 4.517014 3.735021 6 7 8 9 10 6 C 0.000000 7 H 1.084380 0.000000 8 C 2.463101 2.649718 0.000000 9 C 3.726870 3.975240 1.360898 0.000000 10 H 4.539546 4.583076 2.125790 1.080001 0.000000 11 H 4.143045 4.614725 2.133446 1.081094 1.837262 12 H 2.611880 2.337650 1.083751 2.097266 2.417760 13 H 3.391901 4.289887 2.762999 2.821991 3.877825 14 H 3.857098 4.941428 4.663275 5.118254 6.191006 15 H 3.390050 4.284073 5.354651 6.279062 7.293583 16 H 2.145844 2.467269 4.607963 5.843612 6.665634 17 H 5.019271 5.339151 2.889158 2.198826 2.472700 18 B 4.106842 4.304475 2.100345 1.987162 2.385361 19 H 3.682906 4.039396 2.382956 2.729003 3.404303 20 H 4.555426 4.467802 2.579820 2.583608 2.547397 11 12 13 14 15 11 H 0.000000 12 H 3.067820 0.000000 13 H 2.287414 3.812114 0.000000 14 H 4.648688 5.541605 2.455999 0.000000 15 H 6.163595 5.871567 4.280925 2.478460 0.000000 16 H 6.145845 4.664427 4.948664 4.287733 2.479847 17 H 2.348646 3.461863 3.343615 5.689453 7.202173 18 B 2.562509 2.479235 3.282272 5.468014 6.601585 19 H 3.113531 2.841891 2.924228 4.760639 5.814630 20 H 3.416334 2.445355 4.399140 6.518452 7.393028 16 17 18 19 20 16 H 0.000000 17 H 7.058952 0.000000 18 B 6.146785 1.204711 0.000000 19 H 5.526180 1.986366 1.193182 0.000000 20 H 6.576564 2.033817 1.193466 2.051818 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8247037 1.0438720 0.9174630 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.6371779111 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.47D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000026 0.000059 -0.000009 Rot= 1.000000 0.000035 0.000022 -0.000012 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372729167 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.20460252D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.39D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.40D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.68D-04 3.75D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.20D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-09 4.76D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.63D-12 2.33D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.70D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 342 with 63 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 -0.000054925 0.000143873 0.000064547 2 6 -0.000019488 0.000164754 0.000069066 3 6 -0.000011227 -0.000122466 0.000037278 4 6 -0.000030960 -0.000355047 0.000004490 5 6 -0.000060360 -0.000232532 0.000002077 6 6 -0.000080200 -0.000053767 0.000034158 7 1 -0.000009170 -0.000000061 0.000002913 8 6 -0.000038550 -0.000029032 0.000010935 9 6 -0.000016286 0.000091721 0.000012170 10 1 0.000009480 0.000032221 0.000005238 11 1 -0.000005581 -0.000002944 -0.000002068 12 1 0.000003624 0.000028461 0.000004420 13 1 -0.000001803 -0.000048601 -0.000001248 14 1 0.000001745 -0.000012979 0.000003129 15 1 0.000000068 0.000031420 0.000007566 16 1 -0.000005382 0.000026500 0.000007572 17 1 -0.000171209 0.000116769 0.000212323 18 5 0.000334453 0.000269618 -0.000195468 19 1 -0.000089677 0.000054919 -0.000304499 20 1 0.000245446 -0.000102827 0.000025400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355047 RMS 0.000113707 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000162( 1) 3 C 2 0.000025( 2) 1 0.000157( 20) 4 C 3 0.000051( 3) 2 0.000140( 21) 1 0.000873( 38) 0 5 C 4 0.000039( 4) 3 0.000183( 22) 2 0.000898( 39) 0 6 C 1 0.000093( 5) 2 0.000351( 23) 3 -0.000046( 40) 0 7 H 6 -0.000003( 6) 1 -0.000019( 24) 2 -0.000000( 41) 0 8 C 5 0.000315( 7) 6 0.000618( 25) 1 0.000813( 42) 0 9 C 8 -0.000176( 8) 5 -0.000598( 26) 6 -0.000775( 43) 0 10 H 9 -0.000009( 9) 8 0.000005( 27) 5 0.000058( 44) 0 11 H 9 -0.000001( 10) 8 -0.000009( 28) 5 0.000009( 45) 0 12 H 8 -0.000005( 11) 5 0.000005( 29) 6 0.000053( 46) 0 13 H 4 -0.000003( 12) 5 0.000000( 30) 6 -0.000086( 47) 0 14 H 3 0.000003( 13) 4 -0.000003( 31) 5 -0.000023( 48) 0 15 H 2 0.000004( 14) 1 0.000013( 32) 6 -0.000055( 49) 0 16 H 1 0.000001( 15) 2 -0.000019( 33) 3 0.000047( 50) 0 17 H 9 0.000034( 16) 2 -0.000919( 34) 3 0.000274( 51) 0 18 B 8 0.000417( 17) 2 0.001674( 35) 3 -0.000549( 52) 0 19 H 18 -0.000155( 18) 1 -0.000355( 36) 2 -0.000838( 53) 0 20 H 18 0.000004( 19) 19 0.000368( 37) 1 0.000395( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001674023 RMS 0.000415117 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt269 Step number 1 out of a maximum of 20 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 2.34876 # OF POINTS ALONG THE PATH = 269 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364626 -0.055163 -0.250716 2 6 0 -2.354746 -0.050264 1.138632 3 6 0 -1.138930 -0.070614 1.820336 4 6 0 0.056617 -0.109739 1.119410 5 6 0 0.059228 -0.125551 -0.280258 6 6 0 -1.165304 -0.083758 -0.953237 7 1 0 -1.176553 -0.081127 -2.037556 8 6 0 1.290525 -0.225369 -1.081147 9 6 0 2.502852 -0.670769 -0.652487 10 1 0 3.276159 -0.931482 -1.359885 11 1 0 2.654379 -0.994430 0.367820 12 1 0 1.159051 -0.066870 -2.145185 13 1 0 0.993397 -0.104251 1.662999 14 1 0 -1.125607 -0.050949 2.903528 15 1 0 -3.286649 -0.021974 1.690351 16 1 0 -3.304229 -0.030979 -0.789422 17 1 0 3.612272 1.117398 -0.005838 18 5 0 2.696954 1.304318 -0.766309 19 1 0 1.825208 1.945399 -0.263299 20 1 0 2.993956 1.536249 -1.898717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389391 0.000000 3 C 2.406621 1.394039 0.000000 4 C 2.782561 2.412173 1.386420 0.000000 5 C 2.425055 2.801104 2.418904 1.399760 0.000000 6 C 1.390226 2.406618 2.773730 2.406166 1.397900 7 H 2.145923 3.387810 3.858090 3.389390 2.148773 8 C 3.752161 4.271543 3.787454 2.525540 1.472236 9 C 4.922676 5.214345 4.442704 3.072205 2.531229 10 H 5.815208 6.223040 5.508894 4.145795 3.487659 11 H 5.143464 5.155282 4.165625 2.845335 2.812431 12 H 4.000681 4.809417 4.583240 3.445980 2.165873 13 H 3.865363 3.389386 2.138388 1.083086 2.156240 14 H 3.388870 2.150731 1.083452 2.141071 3.397924 15 H 2.149179 1.083346 2.152198 3.392802 3.884446 16 H 1.083348 2.149251 3.391301 3.865893 3.403091 17 H 6.095750 6.186966 5.226873 3.926159 3.774169 18 B 5.266272 5.566271 4.826508 3.539333 3.039469 19 H 4.642964 4.839431 4.146319 3.043582 2.721729 20 H 5.827770 6.352254 5.787410 4.521762 3.740805 6 7 8 9 10 6 C 0.000000 7 H 1.084380 0.000000 8 C 2.463231 2.649905 0.000000 9 C 3.726983 3.975440 1.360834 0.000000 10 H 4.539889 4.583556 2.125802 1.079993 0.000000 11 H 4.143005 4.614759 2.133321 1.081084 1.837264 12 H 2.612212 2.338126 1.083782 2.097294 2.417932 13 H 3.391917 4.289909 2.762841 2.821502 3.877259 14 H 3.857109 4.941439 4.663234 5.118119 6.190927 15 H 3.390056 4.284074 5.354726 6.279184 7.293942 16 H 2.145838 2.467257 4.608107 5.843824 6.666171 17 H 5.016529 5.338275 2.889606 2.201479 2.478774 18 B 4.108373 4.305762 2.101692 1.987864 2.384662 19 H 3.679219 4.033035 2.380546 2.730386 3.403558 20 H 4.562653 4.475303 2.583292 2.581705 2.541589 11 12 13 14 15 11 H 0.000000 12 H 3.067828 0.000000 13 H 2.286650 3.811968 0.000000 14 H 4.648469 5.541608 2.455999 0.000000 15 H 6.163649 5.871763 4.280924 2.478455 0.000000 16 H 6.145930 4.664788 4.948668 4.287735 2.479851 17 H 2.348829 3.463753 3.337057 5.681280 7.195160 18 B 2.563651 2.479234 3.284465 5.469591 6.602858 19 H 3.119044 2.834517 2.933189 4.766708 5.815358 20 H 3.414211 2.449003 4.402192 6.523155 7.399694 16 17 18 19 20 16 H 0.000000 17 H 7.054839 0.000000 18 B 6.147988 1.204600 0.000000 19 H 5.522137 1.986320 1.193292 0.000000 20 H 6.584366 2.034881 1.193461 2.051334 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8240476 1.0435873 0.9172908 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.6138521211 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.47D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000028 0.000057 -0.000008 Rot= 1.000000 0.000035 0.000022 -0.000012 Ang= 0.00 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372750740 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.20372527D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.39D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.40D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.68D-04 3.74D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.19D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-09 4.74D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.64D-12 2.32D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.72D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 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 -0.000049121 0.000142280 0.000062237 2 6 -0.000015187 0.000153375 0.000066648 3 6 -0.000007514 -0.000124148 0.000035858 4 6 -0.000026535 -0.000340498 0.000003849 5 6 -0.000054940 -0.000215242 0.000001642 6 6 -0.000073599 -0.000041681 0.000032695 7 1 -0.000008522 0.000001242 0.000002792 8 6 -0.000032674 -0.000019241 0.000010501 9 6 -0.000013710 0.000090561 0.000019171 10 1 0.000009055 0.000029560 0.000006075 11 1 -0.000005856 -0.000002092 -0.000001114 12 1 0.000003757 0.000026660 0.000004075 13 1 -0.000001487 -0.000046843 -0.000001237 14 1 0.000001960 -0.000013647 0.000003019 15 1 0.000000357 0.000029256 0.000007305 16 1 -0.000004860 0.000025910 0.000007308 17 1 -0.000173905 0.000115580 0.000206734 18 5 0.000300590 0.000240267 -0.000194005 19 1 -0.000087715 0.000050682 -0.000301562 20 1 0.000239906 -0.000101980 0.000028008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340498 RMS 0.000108315 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000161( 1) 3 C 2 0.000015( 2) 1 0.000114( 20) 4 C 3 0.000031( 3) 2 0.000069( 21) 1 0.000887( 38) 0 5 C 4 0.000031( 4) 3 0.000121( 22) 2 0.000888( 39) 0 6 C 1 0.000097( 5) 2 0.000338( 23) 3 0.000002( 40) 0 7 H 6 -0.000003( 6) 1 -0.000018( 24) 2 0.000002( 41) 0 8 C 5 0.000284( 7) 6 0.000606( 25) 1 0.000736( 42) 0 9 C 8 -0.000174( 8) 5 -0.000613( 26) 6 -0.000768( 43) 0 10 H 9 -0.000009( 9) 8 0.000007( 27) 5 0.000053( 44) 0 11 H 9 -0.000001( 10) 8 -0.000010( 28) 5 0.000007( 45) 0 12 H 8 -0.000005( 11) 5 0.000005( 29) 6 0.000050( 46) 0 13 H 4 -0.000003( 12) 5 0.000000( 30) 6 -0.000083( 47) 0 14 H 3 0.000003( 13) 4 -0.000004( 31) 5 -0.000024( 48) 0 15 H 2 0.000004( 14) 1 0.000013( 32) 6 -0.000052( 49) 0 16 H 1 0.000001( 15) 2 -0.000018( 33) 3 0.000046( 50) 0 17 H 9 0.000030( 16) 2 -0.000916( 34) 3 0.000258( 51) 0 18 B 8 0.000369( 17) 2 0.001627( 35) 3 -0.000531( 52) 0 19 H 18 -0.000156( 18) 1 -0.000352( 36) 2 -0.000821( 53) 0 20 H 18 0.000001( 19) 19 0.000361( 37) 1 0.000388( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001626798 RMS 0.000404554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt270 Step number 1 out of a maximum of 20 Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 2.38790 # OF POINTS ALONG THE PATH = 270 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364774 -0.054710 -0.250520 2 6 0 -2.354788 -0.049790 1.138841 3 6 0 -1.138948 -0.071014 1.820449 4 6 0 0.056539 -0.110806 1.119421 5 6 0 0.059060 -0.126214 -0.280253 6 6 0 -1.165529 -0.083873 -0.953135 7 1 0 -1.176867 -0.081056 -2.037452 8 6 0 1.290432 -0.225420 -1.081111 9 6 0 2.502808 -0.670481 -0.652415 10 1 0 3.276520 -0.930391 -1.359652 11 1 0 2.654150 -0.994494 0.367798 12 1 0 1.159201 -0.065876 -2.145053 13 1 0 0.993353 -0.106005 1.662957 14 1 0 -1.125528 -0.051481 2.903641 15 1 0 -3.286634 -0.020899 1.690627 16 1 0 -3.304408 -0.030002 -0.789149 17 1 0 3.606232 1.121611 0.002487 18 5 0 2.697935 1.305076 -0.767017 19 1 0 1.821259 1.947687 -0.274366 20 1 0 3.003123 1.532461 -1.898165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389405 0.000000 3 C 2.406622 1.394026 0.000000 4 C 2.782561 2.412177 1.386439 0.000000 5 C 2.425071 2.801130 2.418930 1.399761 0.000000 6 C 1.390219 2.406629 2.773741 2.406172 1.397920 7 H 2.145914 3.387819 3.858101 3.389399 2.148791 8 C 3.752273 4.271611 3.787450 2.525464 1.472240 9 C 4.922809 5.214412 4.442612 3.071949 2.531133 10 H 5.815599 6.223307 5.508895 4.145576 3.487671 11 H 5.143454 5.155234 4.165406 2.844895 2.812183 12 H 4.000973 4.809609 4.583309 3.445965 2.165971 13 H 3.865365 3.389382 2.138396 1.083086 2.156242 14 H 3.388875 2.150722 1.083451 2.141085 3.397943 15 H 2.149190 1.083346 2.152189 3.392810 3.884472 16 H 1.083348 2.149258 3.391297 3.865893 3.403108 17 H 6.091031 6.180392 5.219586 3.920040 3.770867 18 B 5.267525 5.567582 4.828072 3.541235 3.041248 19 H 4.640370 4.840086 4.150449 3.048651 2.721478 20 H 5.835081 6.358784 5.792752 4.526423 3.746511 6 7 8 9 10 6 C 0.000000 7 H 1.084381 0.000000 8 C 2.463363 2.650093 0.000000 9 C 3.727095 3.975645 1.360778 0.000000 10 H 4.540225 4.584041 2.125821 1.079985 0.000000 11 H 4.142951 4.614790 2.133199 1.081075 1.837263 12 H 2.612540 2.338594 1.083812 2.097331 2.418115 13 H 3.391931 4.289931 2.762684 2.820999 3.876677 14 H 3.857119 4.941449 4.663193 5.117960 6.190814 15 H 3.390063 4.284076 5.354800 6.279286 7.294269 16 H 2.145832 2.467245 4.608251 5.844028 6.666692 17 H 5.013592 5.337209 2.889915 2.204095 2.484923 18 B 4.109765 4.306908 2.102888 1.988475 2.383965 19 H 3.675440 4.026540 2.378026 2.731709 3.402787 20 H 4.569822 4.482762 2.586703 2.579760 2.535819 11 12 13 14 15 11 H 0.000000 12 H 3.067837 0.000000 13 H 2.285848 3.811831 0.000000 14 H 4.648198 5.541616 2.455998 0.000000 15 H 6.163658 5.871960 4.280922 2.478451 0.000000 16 H 6.145989 4.665144 4.948671 4.287735 2.479856 17 H 2.349002 3.465546 3.330366 5.672953 7.187958 18 B 2.564711 2.479152 3.286567 5.471092 6.604036 19 H 3.124502 2.827052 2.942159 4.772835 5.816106 20 H 3.412018 2.452688 4.405149 6.527785 7.406307 16 17 18 19 20 16 H 0.000000 17 H 7.050521 0.000000 18 B 6.149068 1.204491 0.000000 19 H 5.518035 1.986248 1.193405 0.000000 20 H 6.592128 2.035931 1.193457 2.050838 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8234680 1.0433274 0.9171338 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.5929264832 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.47D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000029 0.000055 -0.000008 Rot= 1.000000 0.000036 0.000023 -0.000013 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372771841 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.20283478D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.39D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.40D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.69D-04 3.74D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.18D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-09 4.72D-06. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.64D-12 2.31D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.74D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 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 -0.000043633 0.000140733 0.000059964 2 6 -0.000011100 0.000142340 0.000064268 3 6 -0.000003946 -0.000125520 0.000034406 4 6 -0.000022293 -0.000326192 0.000003133 5 6 -0.000049779 -0.000198664 0.000001114 6 6 -0.000067341 -0.000030006 0.000031205 7 1 -0.000007908 0.000002491 0.000002670 8 6 -0.000027268 -0.000010946 0.000009962 9 6 -0.000011181 0.000089327 0.000025747 10 1 0.000008628 0.000026958 0.000006847 11 1 -0.000006056 -0.000001198 -0.000000191 12 1 0.000003853 0.000024769 0.000003720 13 1 -0.000001185 -0.000045122 -0.000001231 14 1 0.000002167 -0.000014260 0.000002905 15 1 0.000000631 0.000027149 0.000007053 16 1 -0.000004368 0.000025334 0.000007054 17 1 -0.000176062 0.000114346 0.000200834 18 5 0.000268404 0.000212824 -0.000191837 19 1 -0.000085582 0.000046472 -0.000298113 20 1 0.000234018 -0.000100834 0.000030491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326192 RMS 0.000103270 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000160( 1) 3 C 2 0.000006( 2) 1 0.000073( 20) 4 C 3 0.000013( 3) 2 0.000002( 21) 1 0.000898( 38) 0 5 C 4 0.000024( 4) 3 0.000063( 22) 2 0.000876( 39) 0 6 C 1 0.000100( 5) 2 0.000326( 23) 3 0.000046( 40) 0 7 H 6 -0.000003( 6) 1 -0.000016( 24) 2 0.000004( 41) 0 8 C 5 0.000254( 7) 6 0.000594( 25) 1 0.000662( 42) 0 9 C 8 -0.000172( 8) 5 -0.000625( 26) 6 -0.000761( 43) 0 10 H 9 -0.000009( 9) 8 0.000009( 27) 5 0.000048( 44) 0 11 H 9 -0.000000( 10) 8 -0.000011( 28) 5 0.000005( 45) 0 12 H 8 -0.000005( 11) 5 0.000005( 29) 6 0.000046( 46) 0 13 H 4 -0.000003( 12) 5 -0.000000( 30) 6 -0.000080( 47) 0 14 H 3 0.000003( 13) 4 -0.000004( 31) 5 -0.000025( 48) 0 15 H 2 0.000003( 14) 1 0.000013( 32) 6 -0.000048( 49) 0 16 H 1 0.000000( 15) 2 -0.000017( 33) 3 0.000045( 50) 0 17 H 9 0.000027( 16) 2 -0.000911( 34) 3 0.000243( 51) 0 18 B 8 0.000325( 17) 2 0.001577( 35) 3 -0.000513( 52) 0 19 H 18 -0.000157( 18) 1 -0.000349( 36) 2 -0.000803( 53) 0 20 H 18 -0.000003( 19) 19 0.000353( 37) 1 0.000380( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001577313 RMS 0.000394517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt271 Step number 1 out of a maximum of 20 Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 2.42705 # OF POINTS ALONG THE PATH = 271 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364909 -0.054252 -0.250327 2 6 0 -2.354819 -0.049342 1.139047 3 6 0 -1.138955 -0.071427 1.820560 4 6 0 0.056472 -0.111851 1.119430 5 6 0 0.058905 -0.126838 -0.280250 6 6 0 -1.165739 -0.083953 -0.953035 7 1 0 -1.177164 -0.080936 -2.037351 8 6 0 1.290353 -0.225446 -1.081076 9 6 0 2.502771 -0.670190 -0.652320 10 1 0 3.276871 -0.929374 -1.359384 11 1 0 2.653910 -0.994524 0.367810 12 1 0 1.159358 -0.064934 -2.144931 13 1 0 0.993320 -0.107733 1.662914 14 1 0 -1.125440 -0.052048 2.903753 15 1 0 -3.286608 -0.019880 1.690898 16 1 0 -3.304572 -0.029025 -0.788880 17 1 0 3.599986 1.125871 0.010787 18 5 0 2.698826 1.305756 -0.767733 19 1 0 1.817291 1.949871 -0.285548 20 1 0 3.012273 1.528634 -1.897514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389419 0.000000 3 C 2.406622 1.394012 0.000000 4 C 2.782559 2.412181 1.386458 0.000000 5 C 2.425085 2.801155 2.418955 1.399762 0.000000 6 C 1.390212 2.406640 2.773752 2.406177 1.397938 7 H 2.145904 3.387827 3.858112 3.389407 2.148808 8 C 3.752385 4.271678 3.787446 2.525389 1.472247 9 C 4.922934 5.214463 4.442502 3.071679 2.531037 10 H 5.815972 6.223547 5.508869 4.145338 3.487678 11 H 5.143418 5.155147 4.165144 2.844421 2.811924 12 H 4.001262 4.809802 4.583383 3.445955 2.166071 13 H 3.865365 3.389377 2.138403 1.083086 2.156243 14 H 3.388880 2.150713 1.083451 2.141098 3.397962 15 H 2.149201 1.083346 2.152180 3.392819 3.884498 16 H 1.083348 2.149266 3.391293 3.865892 3.403123 17 H 6.086119 6.173637 5.212137 3.913763 3.767392 18 B 5.268657 5.568790 4.829541 3.543025 3.042886 19 H 4.637731 4.840746 4.154604 3.053710 2.721153 20 H 5.842332 6.365248 5.798014 4.530993 3.752135 6 7 8 9 10 6 C 0.000000 7 H 1.084381 0.000000 8 C 2.463495 2.650281 0.000000 9 C 3.727207 3.975859 1.360729 0.000000 10 H 4.540555 4.584530 2.125846 1.079975 0.000000 11 H 4.142885 4.614821 2.133081 1.081064 1.837259 12 H 2.612863 2.339052 1.083841 2.097375 2.418306 13 H 3.391945 4.289951 2.762529 2.820480 3.876079 14 H 3.857130 4.941459 4.663152 5.117779 6.190668 15 H 3.390070 4.284078 5.354874 6.279369 7.294563 16 H 2.145826 2.467233 4.608394 5.844225 6.667195 17 H 5.010466 5.335956 2.890091 2.206678 2.491145 18 B 4.111021 4.307917 2.103940 1.989001 2.383274 19 H 3.671573 4.019920 2.375402 2.732970 3.401992 20 H 4.576927 4.490173 2.590053 2.577776 2.530098 11 12 13 14 15 11 H 0.000000 12 H 3.067848 0.000000 13 H 2.285007 3.811703 0.000000 14 H 4.647877 5.541631 2.455997 0.000000 15 H 6.163623 5.872157 4.280920 2.478446 0.000000 16 H 6.146025 4.665494 4.948672 4.287736 2.479860 17 H 2.349170 3.467247 3.323555 5.664486 7.180578 18 B 2.565690 2.478997 3.288579 5.472518 6.605119 19 H 3.129900 2.819507 2.951130 4.779016 5.816876 20 H 3.409757 2.456413 4.408006 6.532334 7.412860 16 17 18 19 20 16 H 0.000000 17 H 7.046004 0.000000 18 B 6.150031 1.204384 0.000000 19 H 5.513878 1.986150 1.193520 0.000000 20 H 6.599841 2.036968 1.193453 2.050331 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8229607 1.0430917 0.9169919 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.5743214791 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.47D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000031 0.000053 -0.000008 Rot= 1.000000 0.000036 0.000023 -0.000013 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372792464 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.20193428D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.39D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.40D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.69D-04 3.74D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.18D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-09 4.69D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.65D-12 2.30D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.70D-15 9.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 343 with 63 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 -0.000038442 0.000139232 0.000057724 2 6 -0.000007224 0.000131687 0.000061917 3 6 -0.000000529 -0.000126592 0.000032927 4 6 -0.000018236 -0.000312174 0.000002364 5 6 -0.000044863 -0.000182809 0.000000519 6 6 -0.000061400 -0.000018768 0.000029698 7 1 -0.000007325 0.000003684 0.000002547 8 6 -0.000022297 -0.000004028 0.000009343 9 6 -0.000008683 0.000088044 0.000031901 10 1 0.000008201 0.000024420 0.000007553 11 1 -0.000006184 -0.000000271 0.000000698 12 1 0.000003914 0.000022801 0.000003358 13 1 -0.000000899 -0.000043446 -0.000001224 14 1 0.000002366 -0.000014817 0.000002789 15 1 0.000000889 0.000025105 0.000006808 16 1 -0.000003904 0.000024773 0.000006807 17 1 -0.000177697 0.000113047 0.000194650 18 5 0.000237802 0.000187207 -0.000189038 19 1 -0.000083294 0.000042309 -0.000294175 20 1 0.000227805 -0.000099406 0.000032835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312174 RMS 0.000098553 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000159( 1) 3 C 2 -0.000003( 2) 1 0.000035( 20) 4 C 3 -0.000004( 3) 2 -0.000060( 21) 1 0.000907( 38) 0 5 C 4 0.000017( 4) 3 0.000009( 22) 2 0.000863( 39) 0 6 C 1 0.000103( 5) 2 0.000315( 23) 3 0.000089( 40) 0 7 H 6 -0.000002( 6) 1 -0.000015( 24) 2 0.000007( 41) 0 8 C 5 0.000225( 7) 6 0.000581( 25) 1 0.000591( 42) 0 9 C 8 -0.000170( 8) 5 -0.000634( 26) 6 -0.000754( 43) 0 10 H 9 -0.000009( 9) 8 0.000011( 27) 5 0.000044( 44) 0 11 H 9 0.000000( 10) 8 -0.000012( 28) 5 0.000003( 45) 0 12 H 8 -0.000004( 11) 5 0.000006( 29) 6 0.000043( 46) 0 13 H 4 -0.000002( 12) 5 -0.000001( 30) 6 -0.000077( 47) 0 14 H 3 0.000003( 13) 4 -0.000005( 31) 5 -0.000026( 48) 0 15 H 2 0.000003( 14) 1 0.000013( 32) 6 -0.000044( 49) 0 16 H 1 0.000000( 15) 2 -0.000016( 33) 3 0.000044( 50) 0 17 H 9 0.000024( 16) 2 -0.000904( 34) 3 0.000227( 51) 0 18 B 8 0.000283( 17) 2 0.001526( 35) 3 -0.000494( 52) 0 19 H 18 -0.000157( 18) 1 -0.000345( 36) 2 -0.000783( 53) 0 20 H 18 -0.000006( 19) 19 0.000344( 37) 1 0.000371( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001525750 RMS 0.000384928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt272 Step number 1 out of a maximum of 20 Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 2.46619 # OF POINTS ALONG THE PATH = 272 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365030 -0.053787 -0.250137 2 6 0 -2.354837 -0.048917 1.139250 3 6 0 -1.138951 -0.071853 1.820668 4 6 0 0.056417 -0.112875 1.119436 5 6 0 0.058762 -0.127426 -0.280250 6 6 0 -1.165935 -0.083998 -0.952938 7 1 0 -1.177446 -0.080766 -2.037253 8 6 0 1.290289 -0.225453 -1.081042 9 6 0 2.502741 -0.669897 -0.652203 10 1 0 3.277213 -0.928432 -1.359081 11 1 0 2.653661 -0.994517 0.367857 12 1 0 1.159521 -0.064049 -2.144819 13 1 0 0.993296 -0.109436 1.662870 14 1 0 -1.125342 -0.052650 2.903862 15 1 0 -3.286571 -0.018917 1.691167 16 1 0 -3.304722 -0.028046 -0.788614 17 1 0 3.593542 1.130181 0.019052 18 5 0 2.699630 1.306362 -0.768456 19 1 0 1.813310 1.951950 -0.296836 20 1 0 3.021397 1.524775 -1.896766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389433 0.000000 3 C 2.406621 1.393999 0.000000 4 C 2.782557 2.412184 1.386476 0.000000 5 C 2.425097 2.801179 2.418979 1.399763 0.000000 6 C 1.390205 2.406651 2.773764 2.406182 1.397955 7 H 2.145895 3.387837 3.858123 3.389415 2.148825 8 C 3.752496 4.271745 3.787443 2.525315 1.472256 9 C 4.923052 5.214497 4.442372 3.071396 2.530940 10 H 5.816327 6.223761 5.508815 4.145082 3.487680 11 H 5.143359 5.155022 4.164838 2.843912 2.811652 12 H 4.001547 4.809995 4.583462 3.445951 2.166173 13 H 3.865365 3.389371 2.138409 1.083086 2.156245 14 H 3.388884 2.150704 1.083450 2.141112 3.397979 15 H 2.149212 1.083346 2.152171 3.392827 3.884521 16 H 1.083347 2.149274 3.391288 3.865890 3.403136 17 H 6.081021 6.166711 5.204536 3.907337 3.763751 18 B 5.269671 5.569897 4.830915 3.544706 3.044384 19 H 4.635050 4.841411 4.158780 3.058758 2.720757 20 H 5.849516 6.371639 5.803191 4.535468 3.757672 6 7 8 9 10 6 C 0.000000 7 H 1.084381 0.000000 8 C 2.463627 2.650470 0.000000 9 C 3.727319 3.976081 1.360688 0.000000 10 H 4.540880 4.585024 2.125877 1.079965 0.000000 11 H 4.142808 4.614854 2.132967 1.081054 1.837254 12 H 2.613183 2.339501 1.083869 2.097426 2.418504 13 H 3.391958 4.289971 2.762375 2.819947 3.875464 14 H 3.857141 4.941470 4.663110 5.117575 6.190490 15 H 3.390076 4.284080 5.354946 6.279433 7.294826 16 H 2.145819 2.467221 4.608537 5.844417 6.667683 17 H 5.007156 5.334520 2.890142 2.209232 2.497439 18 B 4.112144 4.308792 2.104853 1.989442 2.382592 19 H 3.667623 4.013179 2.372680 2.734169 3.401173 20 H 4.583962 4.497530 2.593344 2.575757 2.524434 11 12 13 14 15 11 H 0.000000 12 H 3.067860 0.000000 13 H 2.284127 3.811585 0.000000 14 H 4.647504 5.541652 2.455996 0.000000 15 H 6.163545 5.872355 4.280918 2.478443 0.000000 16 H 6.146040 4.665839 4.948672 4.287736 2.479864 17 H 2.349336 3.468858 3.316634 5.655889 7.173028 18 B 2.566587 2.478778 3.290502 5.473869 6.606111 19 H 3.135231 2.811891 2.960099 4.785245 5.817668 20 H 3.407430 2.460177 4.410764 6.536799 7.419346 16 17 18 19 20 16 H 0.000000 17 H 7.041296 0.000000 18 B 6.150877 1.204279 0.000000 19 H 5.509672 1.986030 1.193638 0.000000 20 H 6.607498 2.037992 1.193449 2.049811 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8225221 1.0428796 0.9168647 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.5579630555 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.48D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000032 0.000051 -0.000008 Rot= 1.000000 0.000037 0.000023 -0.000013 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372812602 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.20102701D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.39D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.41D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.69D-04 3.74D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.17D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-09 4.66D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.65D-12 2.29D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.72D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 343 with 63 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 -0.000033531 0.000137777 0.000055510 2 6 -0.000003560 0.000121451 0.000059589 3 6 0.000002723 -0.000127371 0.000031432 4 6 -0.000014367 -0.000298490 0.000001572 5 6 -0.000040180 -0.000167688 -0.000000115 6 6 -0.000055754 -0.000007994 0.000028187 7 1 -0.000006770 0.000004819 0.000002423 8 6 -0.000017734 0.000001630 0.000008675 9 6 -0.000006204 0.000086736 0.000037638 10 1 0.000007775 0.000021956 0.000008194 11 1 -0.000006241 0.000000683 0.000001553 12 1 0.000003941 0.000020773 0.000002995 13 1 -0.000000631 -0.000041822 -0.000001213 14 1 0.000002553 -0.000015321 0.000002669 15 1 0.000001132 0.000023131 0.000006568 16 1 -0.000003465 0.000024227 0.000006565 17 1 -0.000178829 0.000111673 0.000188214 18 5 0.000208710 0.000163339 -0.000185700 19 1 -0.000080871 0.000038213 -0.000289784 20 1 0.000221303 -0.000097721 0.000035027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298490 RMS 0.000094148 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000158( 1) 3 C 2 -0.000011( 2) 1 -0.000000( 20) 4 C 3 -0.000020( 3) 2 -0.000117( 21) 1 0.000913( 38) 0 5 C 4 0.000010( 4) 3 -0.000042( 22) 2 0.000850( 39) 0 6 C 1 0.000105( 5) 2 0.000303( 23) 3 0.000129( 40) 0 7 H 6 -0.000002( 6) 1 -0.000014( 24) 2 0.000009( 41) 0 8 C 5 0.000198( 7) 6 0.000568( 25) 1 0.000522( 42) 0 9 C 8 -0.000167( 8) 5 -0.000641( 26) 6 -0.000745( 43) 0 10 H 9 -0.000008( 9) 8 0.000012( 27) 5 0.000040( 44) 0 11 H 9 0.000001( 10) 8 -0.000013( 28) 5 0.000001( 45) 0 12 H 8 -0.000004( 11) 5 0.000006( 29) 6 0.000039( 46) 0 13 H 4 -0.000002( 12) 5 -0.000001( 30) 6 -0.000074( 47) 0 14 H 3 0.000003( 13) 4 -0.000005( 31) 5 -0.000027( 48) 0 15 H 2 0.000002( 14) 1 0.000013( 32) 6 -0.000041( 49) 0 16 H 1 -0.000000( 15) 2 -0.000015( 33) 3 0.000043( 50) 0 17 H 9 0.000021( 16) 2 -0.000895( 34) 3 0.000211( 51) 0 18 B 8 0.000243( 17) 2 0.001472( 35) 3 -0.000476( 52) 0 19 H 18 -0.000157( 18) 1 -0.000340( 36) 2 -0.000762( 53) 0 20 H 18 -0.000009( 19) 19 0.000335( 37) 1 0.000362( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001472411 RMS 0.000375728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt273 Step number 1 out of a maximum of 20 Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 2.50534 # OF POINTS ALONG THE PATH = 273 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365137 -0.053316 -0.249949 2 6 0 -2.354843 -0.048516 1.139451 3 6 0 -1.138936 -0.072292 1.820774 4 6 0 0.056374 -0.113878 1.119439 5 6 0 0.058631 -0.127978 -0.280251 6 6 0 -1.166117 -0.084007 -0.952843 7 1 0 -1.177713 -0.080547 -2.037157 8 6 0 1.290239 -0.225442 -1.081010 9 6 0 2.502719 -0.669601 -0.652064 10 1 0 3.277546 -0.927565 -1.358746 11 1 0 2.653404 -0.994470 0.367940 12 1 0 1.159688 -0.063226 -2.144717 13 1 0 0.993283 -0.111117 1.662825 14 1 0 -1.125233 -0.053287 2.903970 15 1 0 -3.286522 -0.018008 1.691432 16 1 0 -3.304858 -0.027065 -0.788351 17 1 0 3.586905 1.134540 0.027273 18 5 0 2.700347 1.306897 -0.769184 19 1 0 1.809320 1.953921 -0.308221 20 1 0 3.030484 1.520891 -1.895918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389447 0.000000 3 C 2.406620 1.393986 0.000000 4 C 2.782554 2.412186 1.386494 0.000000 5 C 2.425107 2.801201 2.419003 1.399763 0.000000 6 C 1.390198 2.406663 2.773775 2.406186 1.397971 7 H 2.145887 3.387846 3.858135 3.389422 2.148841 8 C 3.752607 4.271812 3.787439 2.525242 1.472267 9 C 4.923162 5.214517 4.442224 3.071100 2.530843 10 H 5.816666 6.223947 5.508734 4.144808 3.487678 11 H 5.143278 5.154862 4.164491 2.843371 2.811370 12 H 4.001829 4.810188 4.583544 3.445952 2.166276 13 H 3.865363 3.389364 2.138414 1.083086 2.156247 14 H 3.388889 2.150695 1.083450 2.141125 3.397996 15 H 2.149223 1.083347 2.152162 3.392834 3.884544 16 H 1.083347 2.149281 3.391282 3.865887 3.403147 17 H 6.075743 6.159621 5.196793 3.900772 3.759951 18 B 5.270570 5.570905 4.832198 3.546279 3.045748 19 H 4.632330 4.842083 4.162976 3.063793 2.720293 20 H 5.856626 6.377951 5.808278 4.539844 3.763118 6 7 8 9 10 6 C 0.000000 7 H 1.084381 0.000000 8 C 2.463761 2.650660 0.000000 9 C 3.727432 3.976311 1.360654 0.000000 10 H 4.541199 4.585522 2.125912 1.079954 0.000000 11 H 4.142723 4.614889 2.132857 1.081043 1.837246 12 H 2.613497 2.339939 1.083896 2.097484 2.418709 13 H 3.391971 4.289991 2.762224 2.819399 3.874833 14 H 3.857152 4.941481 4.663068 5.117349 6.190280 15 H 3.390084 4.284083 5.355017 6.279479 7.295058 16 H 2.145813 2.467210 4.608679 5.844603 6.668155 17 H 5.003669 5.332906 2.890072 2.211760 2.503803 18 B 4.113136 4.309536 2.105636 1.989803 2.381924 19 H 3.663593 4.006325 2.369867 2.735306 3.400331 20 H 4.590921 4.504828 2.596576 2.573706 2.518835 11 12 13 14 15 11 H 0.000000 12 H 3.067873 0.000000 13 H 2.283209 3.811477 0.000000 14 H 4.647082 5.541679 2.455992 0.000000 15 H 6.163427 5.872553 4.280914 2.478440 0.000000 16 H 6.146037 4.666177 4.948671 4.287736 2.479867 17 H 2.349503 3.470384 3.309616 5.647173 7.165319 18 B 2.567400 2.478499 3.292339 5.475146 6.607012 19 H 3.140491 2.804215 2.969060 4.791519 5.818481 20 H 3.405038 2.463982 4.413421 6.541173 7.425757 16 17 18 19 20 16 H 0.000000 17 H 7.036403 0.000000 18 B 6.151611 1.204174 0.000000 19 H 5.505420 1.985887 1.193757 0.000000 20 H 6.615092 2.039004 1.193447 2.049278 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8221483 1.0426908 0.9167521 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.5437824689 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.48D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000034 0.000050 -0.000008 Rot= 1.000000 0.000037 0.000023 -0.000014 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372832249 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.20011606D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.39D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.41D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.69D-04 3.74D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.16D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-09 4.63D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.66D-12 2.28D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.74D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 343 with 63 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 -0.000028886 0.000136369 0.000053318 2 6 -0.000000111 0.000111663 0.000057281 3 6 0.000005794 -0.000127871 0.000029931 4 6 -0.000010693 -0.000285187 0.000000783 5 6 -0.000035721 -0.000153316 -0.000000757 6 6 -0.000050380 0.000002297 0.000026686 7 1 -0.000006239 0.000005893 0.000002300 8 6 -0.000013552 0.000006138 0.000007988 9 6 -0.000003734 0.000085423 0.000042968 10 1 0.000007353 0.000019572 0.000008774 11 1 -0.000006231 0.000001655 0.000002370 12 1 0.000003937 0.000018698 0.000002634 13 1 -0.000000381 -0.000040256 -0.000001196 14 1 0.000002727 -0.000015773 0.000002548 15 1 0.000001358 0.000021234 0.000006332 16 1 -0.000003051 0.000023697 0.000006329 17 1 -0.000179485 0.000110221 0.000181568 18 5 0.000181075 0.000141147 -0.000181928 19 1 -0.000078335 0.000034203 -0.000284984 20 1 0.000214556 -0.000095807 0.000037055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285187 RMS 0.000090044 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000156( 1) 3 C 2 -0.000019( 2) 1 -0.000033( 20) 4 C 3 -0.000035( 3) 2 -0.000171( 21) 1 0.000917( 38) 0 5 C 4 0.000003( 4) 3 -0.000089( 22) 2 0.000836( 39) 0 6 C 1 0.000107( 5) 2 0.000291( 23) 3 0.000166( 40) 0 7 H 6 -0.000002( 6) 1 -0.000013( 24) 2 0.000010( 41) 0 8 C 5 0.000171( 7) 6 0.000554( 25) 1 0.000457( 42) 0 9 C 8 -0.000164( 8) 5 -0.000645( 26) 6 -0.000736( 43) 0 10 H 9 -0.000008( 9) 8 0.000014( 27) 5 0.000035( 44) 0 11 H 9 0.000001( 10) 8 -0.000014( 28) 5 -0.000001( 45) 0 12 H 8 -0.000003( 11) 5 0.000006( 29) 6 0.000035( 46) 0 13 H 4 -0.000002( 12) 5 -0.000001( 30) 6 -0.000071( 47) 0 14 H 3 0.000002( 13) 4 -0.000005( 31) 5 -0.000028( 48) 0 15 H 2 0.000002( 14) 1 0.000012( 32) 6 -0.000038( 49) 0 16 H 1 -0.000000( 15) 2 -0.000014( 33) 3 0.000042( 50) 0 17 H 9 0.000018( 16) 2 -0.000884( 34) 3 0.000195( 51) 0 18 B 8 0.000206( 17) 2 0.001418( 35) 3 -0.000459( 52) 0 19 H 18 -0.000157( 18) 1 -0.000335( 36) 2 -0.000741( 53) 0 20 H 18 -0.000012( 19) 19 0.000325( 37) 1 0.000353( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001417698 RMS 0.000366880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt274 Step number 1 out of a maximum of 20 Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 2.54448 # OF POINTS ALONG THE PATH = 274 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365231 -0.052837 -0.249765 2 6 0 -2.354838 -0.048139 1.139648 3 6 0 -1.138911 -0.072743 1.820877 4 6 0 0.056342 -0.114861 1.119440 5 6 0 0.058513 -0.128494 -0.280255 6 6 0 -1.166285 -0.083982 -0.952752 7 1 0 -1.177965 -0.080278 -2.037064 8 6 0 1.290201 -0.225417 -1.080980 9 6 0 2.502705 -0.669302 -0.651903 10 1 0 3.277868 -0.926774 -1.358377 11 1 0 2.653142 -0.994381 0.368058 12 1 0 1.159859 -0.062470 -2.144627 13 1 0 0.993280 -0.112776 1.662779 14 1 0 -1.125115 -0.053957 2.904075 15 1 0 -3.286464 -0.017154 1.691694 16 1 0 -3.304981 -0.026081 -0.788091 17 1 0 3.580082 1.138951 0.035442 18 5 0 2.700979 1.307362 -0.769916 19 1 0 1.805323 1.955782 -0.319695 20 1 0 3.039526 1.516988 -1.894973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389460 0.000000 3 C 2.406619 1.393972 0.000000 4 C 2.782550 2.412188 1.386512 0.000000 5 C 2.425116 2.801222 2.419026 1.399763 0.000000 6 C 1.390191 2.406674 2.773787 2.406190 1.397986 7 H 2.145878 3.387856 3.858146 3.389429 2.148856 8 C 3.752717 4.271877 3.787435 2.525169 1.472281 9 C 4.923266 5.214521 4.442059 3.070791 2.530745 10 H 5.816989 6.224108 5.508626 4.144516 3.487671 11 H 5.143178 5.154667 4.164104 2.842798 2.811080 12 H 4.002107 4.810382 4.583631 3.445959 2.166381 13 H 3.865360 3.389357 2.138419 1.083085 2.156250 14 H 3.388893 2.150687 1.083449 2.141138 3.398012 15 H 2.149234 1.083347 2.152153 3.392841 3.884565 16 H 1.083347 2.149288 3.391276 3.865883 3.403157 17 H 6.070292 6.152376 5.188918 3.894078 3.755999 18 B 5.271355 5.571814 4.833389 3.547745 3.046979 19 H 4.629575 4.842760 4.167191 3.068813 2.719763 20 H 5.863656 6.384177 5.813271 4.544118 3.768470 6 7 8 9 10 6 C 0.000000 7 H 1.084381 0.000000 8 C 2.463894 2.650850 0.000000 9 C 3.727547 3.976550 1.360627 0.000000 10 H 4.541512 4.586024 2.125952 1.079942 0.000000 11 H 4.142631 4.614929 2.132750 1.081031 1.837235 12 H 2.613805 2.340365 1.083922 2.097548 2.418920 13 H 3.391983 4.290011 2.762075 2.818836 3.874186 14 H 3.857164 4.941492 4.663026 5.117100 6.190038 15 H 3.390091 4.284086 5.355087 6.279508 7.295259 16 H 2.145806 2.467199 4.608820 5.844784 6.668612 17 H 5.000010 5.331117 2.889887 2.214263 2.510235 18 B 4.114001 4.310153 2.106292 1.990086 2.381271 19 H 3.659489 3.999363 2.366967 2.736379 3.399467 20 H 4.597797 4.512059 2.599750 2.571627 2.513307 11 12 13 14 15 11 H 0.000000 12 H 3.067888 0.000000 13 H 2.282252 3.811380 0.000000 14 H 4.646613 5.541712 2.455988 0.000000 15 H 6.163270 5.872751 4.280909 2.478437 0.000000 16 H 6.146016 4.666510 4.948669 4.287736 2.479870 17 H 2.349672 3.471828 3.302513 5.638348 7.157458 18 B 2.568131 2.478169 3.294090 5.476349 6.607824 19 H 3.145674 2.796488 2.978011 4.797835 5.819318 20 H 3.402584 2.467826 4.415977 6.545454 7.432087 16 17 18 19 20 16 H 0.000000 17 H 7.031330 0.000000 18 B 6.152232 1.204070 0.000000 19 H 5.501126 1.985725 1.193879 0.000000 20 H 6.622614 2.040003 1.193444 2.048730 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8218360 1.0425247 0.9166537 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.5317154975 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.48D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000035 0.000048 -0.000008 Rot= 1.000000 0.000038 0.000023 -0.000014 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372851400 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19920436D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.39D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.41D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.69D-04 3.74D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.15D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-09 4.59D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.66D-12 2.26D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.75D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 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 -0.000024495 0.000135009 0.000051145 2 6 0.000003118 0.000102352 0.000054988 3 6 0.000008669 -0.000128103 0.000028437 4 6 -0.000007224 -0.000272308 0.000000029 5 6 -0.000031480 -0.000139707 -0.000001377 6 6 -0.000045261 0.000012081 0.000025210 7 1 -0.000005730 0.000006906 0.000002180 8 6 -0.000009725 0.000009599 0.000007308 9 6 -0.000001266 0.000084124 0.000047904 10 1 0.000006938 0.000017276 0.000009292 11 1 -0.000006157 0.000002638 0.000003148 12 1 0.000003905 0.000016593 0.000002280 13 1 -0.000000152 -0.000038751 -0.000001170 14 1 0.000002884 -0.000016173 0.000002426 15 1 0.000001566 0.000019420 0.000006098 16 1 -0.000002658 0.000023184 0.000006095 17 1 -0.000179696 0.000108690 0.000174757 18 5 0.000154860 0.000120565 -0.000177834 19 1 -0.000075709 0.000030297 -0.000279826 20 1 0.000207611 -0.000093695 0.000038909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279826 RMS 0.000086235 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000154( 1) 3 C 2 -0.000025( 2) 1 -0.000065( 20) 4 C 3 -0.000049( 3) 2 -0.000220( 21) 1 0.000919( 38) 0 5 C 4 -0.000003( 4) 3 -0.000133( 22) 2 0.000821( 39) 0 6 C 1 0.000108( 5) 2 0.000280( 23) 3 0.000201( 40) 0 7 H 6 -0.000002( 6) 1 -0.000012( 24) 2 0.000012( 41) 0 8 C 5 0.000147( 7) 6 0.000540( 25) 1 0.000394( 42) 0 9 C 8 -0.000161( 8) 5 -0.000647( 26) 6 -0.000727( 43) 0 10 H 9 -0.000008( 9) 8 0.000015( 27) 5 0.000031( 44) 0 11 H 9 0.000002( 10) 8 -0.000014( 28) 5 -0.000003( 45) 0 12 H 8 -0.000003( 11) 5 0.000006( 29) 6 0.000031( 46) 0 13 H 4 -0.000002( 12) 5 -0.000001( 30) 6 -0.000069( 47) 0 14 H 3 0.000002( 13) 4 -0.000006( 31) 5 -0.000029( 48) 0 15 H 2 0.000002( 14) 1 0.000012( 32) 6 -0.000034( 49) 0 16 H 1 -0.000001( 15) 2 -0.000014( 33) 3 0.000041( 50) 0 17 H 9 0.000015( 16) 2 -0.000873( 34) 3 0.000179( 51) 0 18 B 8 0.000171( 17) 2 0.001362( 35) 3 -0.000441( 52) 0 19 H 18 -0.000156( 18) 1 -0.000329( 36) 2 -0.000718( 53) 0 20 H 18 -0.000015( 19) 19 0.000314( 37) 1 0.000343( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001362072 RMS 0.000358357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt275 Step number 1 out of a maximum of 20 Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 2.58362 # OF POINTS ALONG THE PATH = 275 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365312 -0.052351 -0.249583 2 6 0 -2.354822 -0.047784 1.139843 3 6 0 -1.138874 -0.073207 1.820977 4 6 0 0.056322 -0.115824 1.119439 5 6 0 0.058406 -0.128977 -0.280261 6 6 0 -1.166440 -0.083921 -0.952663 7 1 0 -1.178202 -0.079960 -2.036974 8 6 0 1.290176 -0.225380 -1.080951 9 6 0 2.502700 -0.669000 -0.651721 10 1 0 3.278182 -0.926058 -1.357977 11 1 0 2.652878 -0.994248 0.368212 12 1 0 1.160033 -0.061784 -2.144549 13 1 0 0.993286 -0.114415 1.662732 14 1 0 -1.124988 -0.054662 2.904178 15 1 0 -3.286395 -0.016354 1.691953 16 1 0 -3.305091 -0.025091 -0.787835 17 1 0 3.573081 1.143413 0.043548 18 5 0 2.701527 1.307762 -0.770652 19 1 0 1.801324 1.957533 -0.331251 20 1 0 3.048514 1.513073 -1.893930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389473 0.000000 3 C 2.406617 1.393958 0.000000 4 C 2.782545 2.412189 1.386530 0.000000 5 C 2.425123 2.801242 2.419048 1.399763 0.000000 6 C 1.390184 2.406686 2.773798 2.406194 1.397999 7 H 2.145870 3.387866 3.858157 3.389435 2.148870 8 C 3.752826 4.271940 3.787430 2.525097 1.472296 9 C 4.923364 5.214512 4.441877 3.070469 2.530649 10 H 5.817295 6.224243 5.508492 4.144207 3.487659 11 H 5.143060 5.154441 4.163679 2.842195 2.810782 12 H 4.002380 4.810575 4.583721 3.445970 2.166487 13 H 3.865357 3.389348 2.138421 1.083084 2.156254 14 H 3.388896 2.150678 1.083448 2.141151 3.398028 15 H 2.149244 1.083347 2.152144 3.392848 3.884585 16 H 1.083347 2.149295 3.391270 3.865878 3.403165 17 H 6.064676 6.144985 5.180921 3.887263 3.751902 18 B 5.272028 5.572626 4.834491 3.549106 3.048080 19 H 4.626787 4.843445 4.171421 3.073816 2.719170 20 H 5.870600 6.390312 5.818165 4.548287 3.773726 6 7 8 9 10 6 C 0.000000 7 H 1.084382 0.000000 8 C 2.464027 2.651040 0.000000 9 C 3.727663 3.976799 1.360607 0.000000 10 H 4.541821 4.586531 2.125996 1.079930 0.000000 11 H 4.142534 4.614976 2.132648 1.081019 1.837222 12 H 2.614108 2.340779 1.083947 2.097618 2.419135 13 H 3.391996 4.290031 2.761929 2.818260 3.873525 14 H 3.857175 4.941503 4.662983 5.116830 6.189766 15 H 3.390098 4.284089 5.355155 6.279520 7.295430 16 H 2.145800 2.467188 4.608959 5.844962 6.669054 17 H 4.996183 5.329156 2.889593 2.216744 2.516733 18 B 4.114740 4.310643 2.106828 1.990292 2.380637 19 H 3.655313 3.992298 2.363987 2.737390 3.398583 20 H 4.604586 4.519219 2.602866 2.569521 2.507858 11 12 13 14 15 11 H 0.000000 12 H 3.067904 0.000000 13 H 2.281257 3.811294 0.000000 14 H 4.646096 5.541752 2.455981 0.000000 15 H 6.163077 5.872949 4.280903 2.478434 0.000000 16 H 6.145982 4.666835 4.948666 4.287736 2.479873 17 H 2.349845 3.473193 3.295335 5.629426 7.149455 18 B 2.568779 2.477792 3.295760 5.477481 6.608549 19 H 3.150778 2.788718 2.986949 4.804189 5.820178 20 H 3.400069 2.471709 4.418430 6.549638 7.438331 16 17 18 19 20 16 H 0.000000 17 H 7.026083 0.000000 18 B 6.152744 1.203968 0.000000 19 H 5.496794 1.985545 1.194002 0.000000 20 H 6.630060 2.040990 1.193443 2.048168 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8215820 1.0423809 0.9165694 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.5217011753 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.48D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000037 0.000046 -0.000008 Rot= 1.000000 0.000038 0.000024 -0.000014 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372870054 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19829462D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.39D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.41D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.69D-04 3.73D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.14D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-09 4.54D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.66D-12 2.27D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.77D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 342 with 63 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 -0.000020346 0.000133703 0.000048991 2 6 0.000006122 0.000093545 0.000052712 3 6 0.000011329 -0.000128082 0.000026966 4 6 -0.000003967 -0.000259891 -0.000000667 5 6 -0.000027452 -0.000126876 -0.000001948 6 6 -0.000040380 0.000021340 0.000023773 7 1 -0.000005240 0.000007855 0.000002063 8 6 -0.000006232 0.000012110 0.000006660 9 6 0.000001206 0.000082857 0.000052458 10 1 0.000006532 0.000015076 0.000009752 11 1 -0.000006023 0.000003624 0.000003887 12 1 0.000003846 0.000014473 0.000001935 13 1 0.000000058 -0.000037308 -0.000001138 14 1 0.000003024 -0.000016523 0.000002306 15 1 0.000001757 0.000017693 0.000005866 16 1 -0.000002286 0.000022690 0.000005863 17 1 -0.000179495 0.000107088 0.000167826 18 5 0.000130041 0.000101530 -0.000173526 19 1 -0.000073016 0.000026514 -0.000274360 20 1 0.000200523 -0.000091419 0.000040582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274360 RMS 0.000082712 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000151( 1) 3 C 2 -0.000032( 2) 1 -0.000095( 20) 4 C 3 -0.000061( 3) 2 -0.000266( 21) 1 0.000918( 38) 0 5 C 4 -0.000008( 4) 3 -0.000173( 22) 2 0.000805( 39) 0 6 C 1 0.000109( 5) 2 0.000268( 23) 3 0.000234( 40) 0 7 H 6 -0.000002( 6) 1 -0.000011( 24) 2 0.000014( 41) 0 8 C 5 0.000123( 7) 6 0.000525( 25) 1 0.000335( 42) 0 9 C 8 -0.000158( 8) 5 -0.000646( 26) 6 -0.000717( 43) 0 10 H 9 -0.000008( 9) 8 0.000016( 27) 5 0.000027( 44) 0 11 H 9 0.000002( 10) 8 -0.000015( 28) 5 -0.000005( 45) 0 12 H 8 -0.000003( 11) 5 0.000006( 29) 6 0.000027( 46) 0 13 H 4 -0.000001( 12) 5 -0.000002( 30) 6 -0.000066( 47) 0 14 H 3 0.000002( 13) 4 -0.000006( 31) 5 -0.000029( 48) 0 15 H 2 0.000002( 14) 1 0.000012( 32) 6 -0.000031( 49) 0 16 H 1 -0.000001( 15) 2 -0.000013( 33) 3 0.000040( 50) 0 17 H 9 0.000012( 16) 2 -0.000859( 34) 3 0.000163( 51) 0 18 B 8 0.000139( 17) 2 0.001306( 35) 3 -0.000425( 52) 0 19 H 18 -0.000155( 18) 1 -0.000322( 36) 2 -0.000695( 53) 0 20 H 18 -0.000017( 19) 19 0.000304( 37) 1 0.000333( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001306013 RMS 0.000350145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt276 Step number 1 out of a maximum of 20 Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 2.62277 # OF POINTS ALONG THE PATH = 276 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365381 -0.051855 -0.249404 2 6 0 -2.354794 -0.047451 1.140034 3 6 0 -1.138827 -0.073683 1.821075 4 6 0 0.056312 -0.116769 1.119434 5 6 0 0.058311 -0.129426 -0.280269 6 6 0 -1.166581 -0.083826 -0.952577 7 1 0 -1.178424 -0.079592 -2.036886 8 6 0 1.290162 -0.225335 -1.080924 9 6 0 2.502704 -0.668694 -0.651518 10 1 0 3.278485 -0.925417 -1.357547 11 1 0 2.652613 -0.994066 0.368402 12 1 0 1.160209 -0.061174 -2.144482 13 1 0 0.993301 -0.116037 1.662685 14 1 0 -1.124851 -0.055401 2.904279 15 1 0 -3.286315 -0.015606 1.692208 16 1 0 -3.305187 -0.024096 -0.787581 17 1 0 3.565907 1.147927 0.051585 18 5 0 2.701993 1.308098 -0.771391 19 1 0 1.797326 1.959172 -0.342881 20 1 0 3.057439 1.509152 -1.892792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389486 0.000000 3 C 2.406615 1.393944 0.000000 4 C 2.782540 2.412190 1.386547 0.000000 5 C 2.425129 2.801260 2.419069 1.399762 0.000000 6 C 1.390178 2.406698 2.773810 2.406197 1.398012 7 H 2.145863 3.387876 3.858169 3.389442 2.148883 8 C 3.752934 4.272002 3.787425 2.525025 1.472313 9 C 4.923458 5.214489 4.441678 3.070135 2.530552 10 H 5.817586 6.224353 5.508333 4.143880 3.487642 11 H 5.142928 5.154185 4.163218 2.841563 2.810477 12 H 4.002647 4.810767 4.583815 3.445987 2.166593 13 H 3.865352 3.389337 2.138422 1.083083 2.156260 14 H 3.388900 2.150670 1.083448 2.141163 3.398043 15 H 2.149254 1.083347 2.152135 3.392854 3.884603 16 H 1.083347 2.149301 3.391263 3.865873 3.403172 17 H 6.058898 6.137455 5.172809 3.880337 3.747665 18 B 5.272591 5.573343 4.835504 3.550365 3.049054 19 H 4.623970 4.844138 4.175667 3.078803 2.718517 20 H 5.877452 6.396352 5.822957 4.552350 3.778881 6 7 8 9 10 6 C 0.000000 7 H 1.084382 0.000000 8 C 2.464160 2.651230 0.000000 9 C 3.727783 3.977058 1.360594 0.000000 10 H 4.542124 4.587042 2.126044 1.079916 0.000000 11 H 4.142435 4.615032 2.132549 1.081007 1.837206 12 H 2.614403 2.341179 1.083971 2.097693 2.419355 13 H 3.392009 4.290052 2.761786 2.817670 3.872849 14 H 3.857186 4.941514 4.662940 5.116539 6.189463 15 H 3.390105 4.284092 5.355221 6.279516 7.295571 16 H 2.145793 2.467177 4.609098 5.845137 6.669481 17 H 4.992194 5.327025 2.889193 2.219203 2.523295 18 B 4.115355 4.311009 2.107248 1.990425 2.380023 19 H 3.651070 3.985135 2.360930 2.738337 3.397680 20 H 4.611283 4.526302 2.605924 2.567392 2.502493 11 12 13 14 15 11 H 0.000000 12 H 3.067922 0.000000 13 H 2.280224 3.811219 0.000000 14 H 4.645535 5.541797 2.455972 0.000000 15 H 6.162850 5.873146 4.280896 2.478432 0.000000 16 H 6.145936 4.667153 4.948662 4.287736 2.479876 17 H 2.350024 3.474481 3.288093 5.620416 7.141317 18 B 2.569344 2.477374 3.297350 5.478541 6.609187 19 H 3.155797 2.780914 2.995871 4.810579 5.821060 20 H 3.397496 2.475632 4.420783 6.553721 7.444483 16 17 18 19 20 16 H 0.000000 17 H 7.020668 0.000000 18 B 6.153147 1.203866 0.000000 19 H 5.492427 1.985347 1.194127 0.000000 20 H 6.637421 2.041965 1.193442 2.047590 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8213834 1.0422590 0.9164989 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.5136802897 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.48D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000038 0.000044 -0.000008 Rot= 1.000000 0.000039 0.000024 -0.000015 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372888211 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19738919D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.40D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.42D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.69D-04 3.73D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.13D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.29D-09 4.49D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.67D-12 2.27D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.78D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 342 with 63 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 -0.000016433 0.000132453 0.000046856 2 6 0.000008895 0.000085260 0.000050452 3 6 0.000013763 -0.000127823 0.000025528 4 6 -0.000000931 -0.000247969 -0.000001285 5 6 -0.000023633 -0.000114834 -0.000002449 6 6 -0.000035728 0.000030055 0.000022387 7 1 -0.000004768 0.000008739 0.000001950 8 6 -0.000003053 0.000013760 0.000006059 9 6 0.000003682 0.000081636 0.000056642 10 1 0.000006136 0.000012978 0.000010156 11 1 -0.000005834 0.000004608 0.000004584 12 1 0.000003762 0.000012352 0.000001604 13 1 0.000000249 -0.000035927 -0.000001101 14 1 0.000003143 -0.000016823 0.000002187 15 1 0.000001929 0.000016059 0.000005635 16 1 -0.000001933 0.000022216 0.000005632 17 1 -0.000178912 0.000105420 0.000160820 18 5 0.000106603 0.000083982 -0.000169097 19 1 -0.000070278 0.000022865 -0.000268631 20 1 0.000193342 -0.000089008 0.000042070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268631 RMS 0.000079466 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000148( 1) 3 C 2 -0.000038( 2) 1 -0.000123( 20) 4 C 3 -0.000073( 3) 2 -0.000307( 21) 1 0.000915( 38) 0 5 C 4 -0.000013( 4) 3 -0.000210( 22) 2 0.000789( 39) 0 6 C 1 0.000109( 5) 2 0.000256( 23) 3 0.000264( 40) 0 7 H 6 -0.000002( 6) 1 -0.000010( 24) 2 0.000016( 41) 0 8 C 5 0.000101( 7) 6 0.000508( 25) 1 0.000279( 42) 0 9 C 8 -0.000154( 8) 5 -0.000643( 26) 6 -0.000706( 43) 0 10 H 9 -0.000007( 9) 8 0.000018( 27) 5 0.000024( 44) 0 11 H 9 0.000002( 10) 8 -0.000015( 28) 5 -0.000007( 45) 0 12 H 8 -0.000002( 11) 5 0.000007( 29) 6 0.000023( 46) 0 13 H 4 -0.000001( 12) 5 -0.000002( 30) 6 -0.000064( 47) 0 14 H 3 0.000002( 13) 4 -0.000006( 31) 5 -0.000030( 48) 0 15 H 2 0.000001( 14) 1 0.000012( 32) 6 -0.000028( 49) 0 16 H 1 -0.000001( 15) 2 -0.000012( 33) 3 0.000039( 50) 0 17 H 9 0.000010( 16) 2 -0.000845( 34) 3 0.000147( 51) 0 18 B 8 0.000108( 17) 2 0.001250( 35) 3 -0.000410( 52) 0 19 H 18 -0.000154( 18) 1 -0.000316( 36) 2 -0.000672( 53) 0 20 H 18 -0.000019( 19) 19 0.000293( 37) 1 0.000322( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001249962 RMS 0.000342229 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt277 Step number 1 out of a maximum of 20 Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 2.66191 # OF POINTS ALONG THE PATH = 277 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365436 -0.051351 -0.249229 2 6 0 -2.354756 -0.047140 1.140223 3 6 0 -1.138770 -0.074171 1.821170 4 6 0 0.056313 -0.117695 1.119428 5 6 0 0.058227 -0.129844 -0.280279 6 6 0 -1.166709 -0.083695 -0.952494 7 1 0 -1.178631 -0.079175 -2.036801 8 6 0 1.290160 -0.225283 -1.080898 9 6 0 2.502718 -0.668384 -0.651294 10 1 0 3.278779 -0.924850 -1.357087 11 1 0 2.652351 -0.993835 0.368628 12 1 0 1.160385 -0.060642 -2.144427 13 1 0 0.993325 -0.117643 1.662638 14 1 0 -1.124705 -0.056174 2.904377 15 1 0 -3.286226 -0.014910 1.692460 16 1 0 -3.305271 -0.023095 -0.787332 17 1 0 3.558568 1.152492 0.059543 18 5 0 2.702377 1.308373 -0.772133 19 1 0 1.793331 1.960698 -0.354578 20 1 0 3.066294 1.505229 -1.891559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389499 0.000000 3 C 2.406613 1.393930 0.000000 4 C 2.782534 2.412191 1.386564 0.000000 5 C 2.425133 2.801277 2.419089 1.399761 0.000000 6 C 1.390171 2.406710 2.773821 2.406200 1.398024 7 H 2.145855 3.387887 3.858181 3.389448 2.148896 8 C 3.753040 4.272063 3.787418 2.524953 1.472331 9 C 4.923547 5.214453 4.441464 3.069790 2.530457 10 H 5.817861 6.224439 5.508149 4.143538 3.487621 11 H 5.142783 5.153902 4.162723 2.840904 2.810167 12 H 4.002909 4.810958 4.583913 3.446009 2.166700 13 H 3.865347 3.389326 2.138422 1.083082 2.156266 14 H 3.388903 2.150662 1.083447 2.141176 3.398057 15 H 2.149264 1.083347 2.152126 3.392860 3.884620 16 H 1.083347 2.149308 3.391256 3.865867 3.403177 17 H 6.052967 6.129795 5.164592 3.873309 3.743294 18 B 5.273045 5.573967 4.836430 3.551524 3.049904 19 H 4.621124 4.844839 4.179927 3.083771 2.717806 20 H 5.884206 6.402291 5.827643 4.556305 3.783934 6 7 8 9 10 6 C 0.000000 7 H 1.084382 0.000000 8 C 2.464292 2.651419 0.000000 9 C 3.727905 3.977327 1.360587 0.000000 10 H 4.542422 4.587557 2.126095 1.079902 0.000000 11 H 4.142335 4.615097 2.132455 1.080994 1.837188 12 H 2.614690 2.341564 1.083993 2.097774 2.419577 13 H 3.392022 4.290073 2.761646 2.817066 3.872160 14 H 3.857198 4.941526 4.662895 5.116228 6.189131 15 H 3.390113 4.284095 5.355285 6.279497 7.295684 16 H 2.145786 2.467167 4.609234 5.845309 6.669894 17 H 4.988048 5.324727 2.888693 2.221643 2.529916 18 B 4.115848 4.311252 2.107556 1.990486 2.379432 19 H 3.646763 3.977879 2.357803 2.739222 3.396758 20 H 4.617882 4.533301 2.608926 2.565243 2.497218 11 12 13 14 15 11 H 0.000000 12 H 3.067940 0.000000 13 H 2.279154 3.811155 0.000000 14 H 4.644931 5.541848 2.455961 0.000000 15 H 6.162590 5.873342 4.280887 2.478430 0.000000 16 H 6.145880 4.667462 4.948658 4.287735 2.479878 17 H 2.350209 3.475696 3.280797 5.611328 7.133053 18 B 2.569825 2.476920 3.298862 5.479532 6.609739 19 H 3.160729 2.773084 3.004775 4.817001 5.821966 20 H 3.394867 2.479593 4.423035 6.557702 7.450538 16 17 18 19 20 16 H 0.000000 17 H 7.015090 0.000000 18 B 6.153443 1.203764 0.000000 19 H 5.488028 1.985133 1.194254 0.000000 20 H 6.644691 2.042929 1.193442 2.046997 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8212372 1.0421585 0.9164420 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.5075939252 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.48D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000040 0.000042 -0.000008 Rot= 1.000000 0.000039 0.000024 -0.000015 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372905871 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19648990D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.40D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.42D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.69D-04 3.73D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.12D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.29D-09 4.44D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.67D-12 2.27D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.79D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 342 with 63 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 -0.000012750 0.000131262 0.000044743 2 6 0.000011436 0.000077516 0.000048212 3 6 0.000015963 -0.000127337 0.000024135 4 6 0.000001878 -0.000236563 -0.000001815 5 6 -0.000020024 -0.000103591 -0.000002868 6 6 -0.000031299 0.000038205 0.000021061 7 1 -0.000004313 0.000009557 0.000001843 8 6 -0.000000173 0.000014630 0.000005513 9 6 0.000006161 0.000080475 0.000060467 10 1 0.000005752 0.000010987 0.000010505 11 1 -0.000005593 0.000005582 0.000005240 12 1 0.000003657 0.000010241 0.000001288 13 1 0.000000421 -0.000034605 -0.000001061 14 1 0.000003241 -0.000017074 0.000002071 15 1 0.000002082 0.000014522 0.000005403 16 1 -0.000001598 0.000021763 0.000005402 17 1 -0.000177976 0.000103694 0.000153781 18 5 0.000084533 0.000067864 -0.000164617 19 1 -0.000067511 0.000019361 -0.000262677 20 1 0.000186113 -0.000086489 0.000043373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262677 RMS 0.000076487 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000145( 1) 3 C 2 -0.000043( 2) 1 -0.000150( 20) 4 C 3 -0.000083( 3) 2 -0.000345( 21) 1 0.000909( 38) 0 5 C 4 -0.000017( 4) 3 -0.000243( 22) 2 0.000772( 39) 0 6 C 1 0.000109( 5) 2 0.000244( 23) 3 0.000293( 40) 0 7 H 6 -0.000002( 6) 1 -0.000009( 24) 2 0.000017( 41) 0 8 C 5 0.000080( 7) 6 0.000492( 25) 1 0.000226( 42) 0 9 C 8 -0.000151( 8) 5 -0.000639( 26) 6 -0.000696( 43) 0 10 H 9 -0.000007( 9) 8 0.000018( 27) 5 0.000020( 44) 0 11 H 9 0.000003( 10) 8 -0.000016( 28) 5 -0.000009( 45) 0 12 H 8 -0.000002( 11) 5 0.000006( 29) 6 0.000019( 46) 0 13 H 4 -0.000001( 12) 5 -0.000002( 30) 6 -0.000061( 47) 0 14 H 3 0.000002( 13) 4 -0.000006( 31) 5 -0.000030( 48) 0 15 H 2 0.000001( 14) 1 0.000012( 32) 6 -0.000026( 49) 0 16 H 1 -0.000001( 15) 2 -0.000011( 33) 3 0.000039( 50) 0 17 H 9 0.000008( 16) 2 -0.000830( 34) 3 0.000131( 51) 0 18 B 8 0.000080( 17) 2 0.001194( 35) 3 -0.000396( 52) 0 19 H 18 -0.000153( 18) 1 -0.000309( 36) 2 -0.000648( 53) 0 20 H 18 -0.000022( 19) 19 0.000282( 37) 1 0.000312( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001194282 RMS 0.000334590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt278 Step number 1 out of a maximum of 20 Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 2.70106 # OF POINTS ALONG THE PATH = 278 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365480 -0.050836 -0.249057 2 6 0 -2.354706 -0.046849 1.140408 3 6 0 -1.138703 -0.074671 1.821263 4 6 0 0.056325 -0.118605 1.119420 5 6 0 0.058155 -0.130231 -0.280291 6 6 0 -1.166823 -0.083529 -0.952413 7 1 0 -1.178823 -0.078710 -2.036719 8 6 0 1.290168 -0.225228 -1.080874 9 6 0 2.502742 -0.668069 -0.651049 10 1 0 3.279063 -0.924358 -1.356597 11 1 0 2.652094 -0.993552 0.368890 12 1 0 1.160561 -0.060193 -2.144384 13 1 0 0.993357 -0.119235 1.662592 14 1 0 -1.124551 -0.056979 2.904473 15 1 0 -3.286127 -0.014263 1.692708 16 1 0 -3.305341 -0.022084 -0.787085 17 1 0 3.551069 1.157109 0.067416 18 5 0 2.702680 1.308590 -0.772878 19 1 0 1.789344 1.962111 -0.366336 20 1 0 3.075070 1.501311 -1.890235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389512 0.000000 3 C 2.406610 1.393916 0.000000 4 C 2.782528 2.412191 1.386581 0.000000 5 C 2.425136 2.801292 2.419108 1.399760 0.000000 6 C 1.390164 2.406722 2.773833 2.406203 1.398034 7 H 2.145848 3.387897 3.858192 3.389453 2.148908 8 C 3.753144 4.272121 3.787410 2.524882 1.472350 9 C 4.923632 5.214406 4.441234 3.069434 2.530363 10 H 5.818122 6.224501 5.507941 4.143179 3.487595 11 H 5.142627 5.153594 4.162195 2.840219 2.809854 12 H 4.003164 4.811148 4.584014 3.446036 2.166806 13 H 3.865341 3.389313 2.138420 1.083081 2.156274 14 H 3.388907 2.150653 1.083447 2.141187 3.398070 15 H 2.149274 1.083347 2.152117 3.392865 3.884636 16 H 1.083347 2.149314 3.391249 3.865861 3.403181 17 H 6.046887 6.122010 5.156280 3.866186 3.738796 18 B 5.273392 5.574498 4.837271 3.552585 3.050632 19 H 4.618254 4.845549 4.184199 3.088721 2.717041 20 H 5.890858 6.408125 5.832222 4.560150 3.788882 6 7 8 9 10 6 C 0.000000 7 H 1.084382 0.000000 8 C 2.464424 2.651608 0.000000 9 C 3.728031 3.977606 1.360586 0.000000 10 H 4.542715 4.588075 2.126149 1.079887 0.000000 11 H 4.142235 4.615173 2.132365 1.080981 1.837168 12 H 2.614968 2.341934 1.084015 2.097859 2.419801 13 H 3.392036 4.290094 2.761510 2.816451 3.871457 14 H 3.857209 4.941537 4.662850 5.115899 6.188771 15 H 3.390120 4.284099 5.355347 6.279463 7.295769 16 H 2.145779 2.467158 4.609369 5.845480 6.670293 17 H 4.983748 5.322266 2.888097 2.224064 2.536594 18 B 4.116221 4.311375 2.107759 1.990477 2.378866 19 H 3.642396 3.970534 2.354611 2.740045 3.395819 20 H 4.624379 4.540213 2.611873 2.563075 2.492038 11 12 13 14 15 11 H 0.000000 12 H 3.067960 0.000000 13 H 2.278048 3.811104 0.000000 14 H 4.644287 5.541905 2.455948 0.000000 15 H 6.162302 5.873536 4.280877 2.478428 0.000000 16 H 6.145817 4.667762 4.948653 4.287734 2.479880 17 H 2.350402 3.476840 3.273459 5.602172 7.124671 18 B 2.570224 2.476434 3.300300 5.480455 6.610208 19 H 3.165571 2.765238 3.013660 4.823453 5.822896 20 H 3.392182 2.483592 4.425187 6.561579 7.456492 16 17 18 19 20 16 H 0.000000 17 H 7.009353 0.000000 18 B 6.153634 1.203663 0.000000 19 H 5.483601 1.984904 1.194382 0.000000 20 H 6.651866 2.043881 1.193442 2.046387 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8211407 1.0420789 0.9163984 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.5033823253 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.48D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000041 0.000041 -0.000008 Rot= 1.000000 0.000040 0.000024 -0.000015 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372923038 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19559783D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.40D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.42D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.69D-04 3.72D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.11D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.29D-09 4.37D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.67D-12 2.28D-07. 10 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.80D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 342 with 63 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 -0.000009294 0.000130131 0.000042655 2 6 0.000013745 0.000070324 0.000045997 3 6 0.000017926 -0.000126637 0.000022793 4 6 0.000004458 -0.000225684 -0.000002254 5 6 -0.000016625 -0.000093154 -0.000003203 6 6 -0.000027090 0.000045774 0.000019799 7 1 -0.000003875 0.000010308 0.000001741 8 6 0.000002425 0.000014792 0.000005021 9 6 0.000008642 0.000079381 0.000063940 10 1 0.000005383 0.000009106 0.000010803 11 1 -0.000005307 0.000006541 0.000005853 12 1 0.000003532 0.000008154 0.000000988 13 1 0.000000576 -0.000033337 -0.000001023 14 1 0.000003318 -0.000017276 0.000001958 15 1 0.000002216 0.000013084 0.000005172 16 1 -0.000001282 0.000021332 0.000005173 17 1 -0.000176713 0.000101915 0.000146743 18 5 0.000063819 0.000053122 -0.000160125 19 1 -0.000064730 0.000016008 -0.000256524 20 1 0.000178876 -0.000083884 0.000044493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256524 RMS 0.000073759 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000141( 1) 3 C 2 -0.000048( 2) 1 -0.000175( 20) 4 C 3 -0.000092( 3) 2 -0.000380( 21) 1 0.000902( 38) 0 5 C 4 -0.000020( 4) 3 -0.000273( 22) 2 0.000755( 39) 0 6 C 1 0.000108( 5) 2 0.000232( 23) 3 0.000319( 40) 0 7 H 6 -0.000002( 6) 1 -0.000008( 24) 2 0.000018( 41) 0 8 C 5 0.000061( 7) 6 0.000474( 25) 1 0.000177( 42) 0 9 C 8 -0.000147( 8) 5 -0.000632( 26) 6 -0.000685( 43) 0 10 H 9 -0.000007( 9) 8 0.000019( 27) 5 0.000017( 44) 0 11 H 9 0.000003( 10) 8 -0.000016( 28) 5 -0.000011( 45) 0 12 H 8 -0.000002( 11) 5 0.000006( 29) 6 0.000015( 46) 0 13 H 4 -0.000001( 12) 5 -0.000002( 30) 6 -0.000059( 47) 0 14 H 3 0.000002( 13) 4 -0.000007( 31) 5 -0.000031( 48) 0 15 H 2 0.000001( 14) 1 0.000011( 32) 6 -0.000023( 49) 0 16 H 1 -0.000001( 15) 2 -0.000011( 33) 3 0.000038( 50) 0 17 H 9 0.000006( 16) 2 -0.000814( 34) 3 0.000116( 51) 0 18 B 8 0.000054( 17) 2 0.001139( 35) 3 -0.000382( 52) 0 19 H 18 -0.000152( 18) 1 -0.000302( 36) 2 -0.000624( 53) 0 20 H 18 -0.000023( 19) 19 0.000270( 37) 1 0.000301( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001139223 RMS 0.000327199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt279 Step number 1 out of a maximum of 20 Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 2.74020 # OF POINTS ALONG THE PATH = 279 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365511 -0.050311 -0.248888 2 6 0 -2.354647 -0.046578 1.140589 3 6 0 -1.138626 -0.075182 1.821353 4 6 0 0.056348 -0.119498 1.119409 5 6 0 0.058094 -0.130588 -0.280305 6 6 0 -1.166924 -0.083329 -0.952335 7 1 0 -1.179001 -0.078195 -2.036639 8 6 0 1.290187 -0.225172 -1.080851 9 6 0 2.502777 -0.667750 -0.650783 10 1 0 3.279337 -0.923939 -1.356080 11 1 0 2.651844 -0.993215 0.369189 12 1 0 1.160737 -0.059831 -2.144354 13 1 0 0.993397 -0.120814 1.662547 14 1 0 -1.124390 -0.057817 2.904566 15 1 0 -3.286019 -0.013665 1.692952 16 1 0 -3.305399 -0.021065 -0.786843 17 1 0 3.543417 1.161778 0.075197 18 5 0 2.702903 1.308750 -0.773625 19 1 0 1.785365 1.963411 -0.378146 20 1 0 3.083762 1.497401 -1.888822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389524 0.000000 3 C 2.406608 1.393902 0.000000 4 C 2.782521 2.412190 1.386597 0.000000 5 C 2.425137 2.801306 2.419126 1.399759 0.000000 6 C 1.390158 2.406734 2.773844 2.406206 1.398044 7 H 2.145842 3.387908 3.858204 3.389459 2.148920 8 C 3.753247 4.272178 3.787402 2.524811 1.472370 9 C 4.923715 5.214349 4.440991 3.069068 2.530271 10 H 5.818368 6.224540 5.507710 4.142805 3.487565 11 H 5.142464 5.153264 4.161637 2.839509 2.809539 12 H 4.003411 4.811335 4.584117 3.446068 2.166912 13 H 3.865335 3.389299 2.138416 1.083079 2.156284 14 H 3.388910 2.150645 1.083446 2.141198 3.398083 15 H 2.149284 1.083348 2.152107 3.392870 3.884650 16 H 1.083347 2.149320 3.391242 3.865854 3.403184 17 H 6.040664 6.114110 5.147879 3.858977 3.734176 18 B 5.273634 5.574939 4.838029 3.553551 3.051242 19 H 4.615361 4.846268 4.188482 3.093652 2.716224 20 H 5.897403 6.413851 5.836692 4.563886 3.793724 6 7 8 9 10 6 C 0.000000 7 H 1.084383 0.000000 8 C 2.464554 2.651795 0.000000 9 C 3.728161 3.977896 1.360591 0.000000 10 H 4.543003 4.588596 2.126205 1.079872 0.000000 11 H 4.142138 4.615261 2.132280 1.080968 1.837144 12 H 2.615237 2.342287 1.084035 2.097949 2.420026 13 H 3.392050 4.290117 2.761378 2.815823 3.870742 14 H 3.857221 4.941549 4.662804 5.115551 6.188383 15 H 3.390127 4.284103 5.355406 6.279417 7.295827 16 H 2.145772 2.467149 4.609502 5.845649 6.670679 17 H 4.979300 5.319644 2.887408 2.226467 2.543327 18 B 4.116477 4.311380 2.107860 1.990400 2.378326 19 H 3.637973 3.963107 2.351359 2.740806 3.394863 20 H 4.630772 4.547032 2.614763 2.560891 2.486957 11 12 13 14 15 11 H 0.000000 12 H 3.067980 0.000000 13 H 2.276907 3.811065 0.000000 14 H 4.643603 5.541967 2.455932 0.000000 15 H 6.161987 5.873728 4.280865 2.478426 0.000000 16 H 6.145749 4.668052 4.948647 4.287733 2.479882 17 H 2.350602 3.477916 3.266087 5.592957 7.116178 18 B 2.570540 2.475922 3.301666 5.481311 6.610595 19 H 3.170321 2.757382 3.022521 4.829931 5.823849 20 H 3.389445 2.487628 4.427241 6.565349 7.462341 16 17 18 19 20 16 H 0.000000 17 H 7.003465 0.000000 18 B 6.153721 1.203563 0.000000 19 H 5.479147 1.984662 1.194512 0.000000 20 H 6.658939 2.044822 1.193443 2.045761 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8210912 1.0420197 0.9163678 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.5009842477 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.48D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000043 0.000039 -0.000008 Rot= 1.000000 0.000041 0.000024 -0.000016 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372939715 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19471303D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.40D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.42D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.69D-04 3.72D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.01D-06 1.10D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.30D-09 4.30D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.68D-12 2.28D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.80D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 343 with 63 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 -0.000006062 0.000129060 0.000040598 2 6 0.000015828 0.000063689 0.000043811 3 6 0.000019658 -0.000125730 0.000021504 4 6 0.000006809 -0.000215335 -0.000002611 5 6 -0.000013438 -0.000083524 -0.000003459 6 6 -0.000023105 0.000052746 0.000018599 7 1 -0.000003454 0.000010990 0.000001644 8 6 0.000004752 0.000014312 0.000004577 9 6 0.000011117 0.000078359 0.000067063 10 1 0.000005029 0.000007341 0.000011052 11 1 -0.000004981 0.000007479 0.000006422 12 1 0.000003389 0.000006100 0.000000705 13 1 0.000000717 -0.000032120 -0.000000990 14 1 0.000003374 -0.000017430 0.000001848 15 1 0.000002332 0.000011748 0.000004942 16 1 -0.000000984 0.000020925 0.000004946 17 1 -0.000175141 0.000100085 0.000139735 18 5 0.000044445 0.000039706 -0.000155633 19 1 -0.000061945 0.000012808 -0.000250189 20 1 0.000171658 -0.000081207 0.000045437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250189 RMS 0.000071261 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000137( 1) 3 C 2 -0.000052( 2) 1 -0.000199( 20) 4 C 3 -0.000099( 3) 2 -0.000410( 21) 1 0.000893( 38) 0 5 C 4 -0.000023( 4) 3 -0.000300( 22) 2 0.000738( 39) 0 6 C 1 0.000107( 5) 2 0.000219( 23) 3 0.000343( 40) 0 7 H 6 -0.000002( 6) 1 -0.000007( 24) 2 0.000020( 41) 0 8 C 5 0.000043( 7) 6 0.000456( 25) 1 0.000130( 42) 0 9 C 8 -0.000143( 8) 5 -0.000624( 26) 6 -0.000674( 43) 0 10 H 9 -0.000007( 9) 8 0.000020( 27) 5 0.000014( 44) 0 11 H 9 0.000003( 10) 8 -0.000016( 28) 5 -0.000013( 45) 0 12 H 8 -0.000001( 11) 5 0.000006( 29) 6 0.000011( 46) 0 13 H 4 -0.000001( 12) 5 -0.000002( 30) 6 -0.000057( 47) 0 14 H 3 0.000002( 13) 4 -0.000007( 31) 5 -0.000031( 48) 0 15 H 2 0.000001( 14) 1 0.000011( 32) 6 -0.000021( 49) 0 16 H 1 -0.000002( 15) 2 -0.000010( 33) 3 0.000037( 50) 0 17 H 9 0.000004( 16) 2 -0.000797( 34) 3 0.000101( 51) 0 18 B 8 0.000030( 17) 2 0.001085( 35) 3 -0.000370( 52) 0 19 H 18 -0.000150( 18) 1 -0.000294( 36) 2 -0.000601( 53) 0 20 H 18 -0.000025( 19) 19 0.000259( 37) 1 0.000291( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001084910 RMS 0.000320014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt280 Step number 1 out of a maximum of 20 Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 2.77935 # OF POINTS ALONG THE PATH = 280 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365530 -0.049774 -0.248722 2 6 0 -2.354577 -0.046325 1.140767 3 6 0 -1.138540 -0.075705 1.821440 4 6 0 0.056380 -0.120376 1.119398 5 6 0 0.058044 -0.130918 -0.280320 6 6 0 -1.167012 -0.083095 -0.952260 7 1 0 -1.179163 -0.077633 -2.036561 8 6 0 1.290215 -0.225117 -1.080829 9 6 0 2.502823 -0.667425 -0.650498 10 1 0 3.279602 -0.923593 -1.355536 11 1 0 2.651603 -0.992823 0.369523 12 1 0 1.160910 -0.059559 -2.144335 13 1 0 0.993445 -0.122381 1.662502 14 1 0 -1.124221 -0.058686 2.904657 15 1 0 -3.285902 -0.013112 1.693192 16 1 0 -3.305444 -0.020034 -0.786605 17 1 0 3.535619 1.166498 0.082878 18 5 0 2.703049 1.308857 -0.774375 19 1 0 1.781399 1.964597 -0.390003 20 1 0 3.092362 1.493505 -1.887321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389537 0.000000 3 C 2.406605 1.393888 0.000000 4 C 2.782514 2.412189 1.386612 0.000000 5 C 2.425137 2.801318 2.419143 1.399758 0.000000 6 C 1.390151 2.406746 2.773856 2.406209 1.398053 7 H 2.145835 3.387919 3.858215 3.389464 2.148931 8 C 3.753347 4.272232 3.787392 2.524741 1.472391 9 C 4.923796 5.214281 4.440735 3.068692 2.530181 10 H 5.818600 6.224557 5.507456 4.142417 3.487530 11 H 5.142294 5.152914 4.161052 2.838778 2.809222 12 H 4.003651 4.811519 4.584223 3.446104 2.167016 13 H 3.865328 3.389284 2.138411 1.083078 2.156294 14 H 3.388913 2.150637 1.083446 2.141209 3.398094 15 H 2.149293 1.083348 2.152098 3.392874 3.884662 16 H 1.083347 2.149326 3.391234 3.865847 3.403185 17 H 6.034304 6.106101 5.139399 3.851690 3.729441 18 B 5.273773 5.575291 4.838706 3.554425 3.051736 19 H 4.612447 4.846995 4.192774 3.098562 2.715357 20 H 5.903838 6.419466 5.841050 4.567511 3.798459 6 7 8 9 10 6 C 0.000000 7 H 1.084383 0.000000 8 C 2.464683 2.651981 0.000000 9 C 3.728296 3.978196 1.360602 0.000000 10 H 4.543286 4.589121 2.126263 1.079856 0.000000 11 H 4.142045 4.615364 2.132199 1.080954 1.837119 12 H 2.615496 2.342623 1.084055 2.098043 2.420251 13 H 3.392064 4.290139 2.761249 2.815184 3.870014 14 H 3.857232 4.941560 4.662757 5.115186 6.187970 15 H 3.390134 4.284107 5.355463 6.279358 7.295859 16 H 2.145766 2.467140 4.609632 5.845819 6.671052 17 H 4.974709 5.316865 2.886633 2.228852 2.550110 18 B 4.116618 4.311269 2.107864 1.990258 2.377813 19 H 3.633498 3.955602 2.348053 2.741505 3.393892 20 H 4.637055 4.553754 2.617600 2.558693 2.481978 11 12 13 14 15 11 H 0.000000 12 H 3.068002 0.000000 13 H 2.275731 3.811037 0.000000 14 H 4.642883 5.542035 2.455914 0.000000 15 H 6.161648 5.873918 4.280851 2.478425 0.000000 16 H 6.145679 4.668331 4.948641 4.287732 2.479884 17 H 2.350811 3.478928 3.258691 5.583692 7.107583 18 B 2.570774 2.475388 3.302962 5.482102 6.610901 19 H 3.174974 2.749526 3.031357 4.836433 5.824824 20 H 3.386656 2.491701 4.429198 6.569013 7.468081 16 17 18 19 20 16 H 0.000000 17 H 6.997428 0.000000 18 B 6.153705 1.203462 0.000000 19 H 5.474672 1.984405 1.194644 0.000000 20 H 6.665906 2.045751 1.193445 2.045119 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8210857 1.0419803 0.9163498 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.5003368954 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.48D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000044 0.000037 -0.000008 Rot= 1.000000 0.000041 0.000023 -0.000016 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372955906 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19383406D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.40D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.42D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.69D-04 3.72D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.08D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.30D-09 4.22D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.68D-12 2.28D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.80D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 343 with 63 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 -0.000003053 0.000128045 0.000038576 2 6 0.000017692 0.000057614 0.000041660 3 6 0.000021171 -0.000124621 0.000020267 4 6 0.000008937 -0.000205510 -0.000002899 5 6 -0.000010464 -0.000074697 -0.000003650 6 6 -0.000019347 0.000059106 0.000017459 7 1 -0.000003052 0.000011600 0.000001553 8 6 0.000006822 0.000013253 0.000004168 9 6 0.000013580 0.000077411 0.000069835 10 1 0.000004691 0.000005693 0.000011252 11 1 -0.000004620 0.000008388 0.000006944 12 1 0.000003232 0.000004088 0.000000439 13 1 0.000000844 -0.000030949 -0.000000964 14 1 0.000003412 -0.000017535 0.000001742 15 1 0.000002431 0.000010515 0.000004713 16 1 -0.000000703 0.000020541 0.000004720 17 1 -0.000173273 0.000098200 0.000132777 18 5 0.000026386 0.000027565 -0.000151124 19 1 -0.000059165 0.000009761 -0.000243680 20 1 0.000164478 -0.000078467 0.000046211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243680 RMS 0.000068970 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000133( 1) 3 C 2 -0.000056( 2) 1 -0.000220( 20) 4 C 3 -0.000106( 3) 2 -0.000438( 21) 1 0.000882( 38) 0 5 C 4 -0.000026( 4) 3 -0.000323( 22) 2 0.000720( 39) 0 6 C 1 0.000106( 5) 2 0.000207( 23) 3 0.000366( 40) 0 7 H 6 -0.000002( 6) 1 -0.000006( 24) 2 0.000021( 41) 0 8 C 5 0.000026( 7) 6 0.000438( 25) 1 0.000087( 42) 0 9 C 8 -0.000139( 8) 5 -0.000614( 26) 6 -0.000664( 43) 0 10 H 9 -0.000006( 9) 8 0.000021( 27) 5 0.000011( 44) 0 11 H 9 0.000003( 10) 8 -0.000016( 28) 5 -0.000015( 45) 0 12 H 8 -0.000001( 11) 5 0.000006( 29) 6 0.000008( 46) 0 13 H 4 -0.000001( 12) 5 -0.000002( 30) 6 -0.000055( 47) 0 14 H 3 0.000002( 13) 4 -0.000007( 31) 5 -0.000031( 48) 0 15 H 2 0.000000( 14) 1 0.000011( 32) 6 -0.000019( 49) 0 16 H 1 -0.000002( 15) 2 -0.000009( 33) 3 0.000036( 50) 0 17 H 9 0.000002( 16) 2 -0.000779( 34) 3 0.000087( 51) 0 18 B 8 0.000008( 17) 2 0.001031( 35) 3 -0.000358( 52) 0 19 H 18 -0.000148( 18) 1 -0.000286( 36) 2 -0.000577( 53) 0 20 H 18 -0.000027( 19) 19 0.000248( 37) 1 0.000280( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001031351 RMS 0.000312978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt281 Step number 1 out of a maximum of 20 Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 2.81849 # OF POINTS ALONG THE PATH = 281 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365537 -0.049226 -0.248560 2 6 0 -2.354498 -0.046089 1.140941 3 6 0 -1.138446 -0.076239 1.821525 4 6 0 0.056422 -0.121239 1.119384 5 6 0 0.058005 -0.131221 -0.280336 6 6 0 -1.167087 -0.082828 -0.952187 7 1 0 -1.179310 -0.077025 -2.036486 8 6 0 1.290252 -0.225067 -1.080808 9 6 0 2.502881 -0.667095 -0.650192 10 1 0 3.279859 -0.923316 -1.354966 11 1 0 2.651375 -0.992372 0.369894 12 1 0 1.161080 -0.059379 -2.144329 13 1 0 0.993501 -0.123939 1.662458 14 1 0 -1.124045 -0.059587 2.904746 15 1 0 -3.285776 -0.012603 1.693428 16 1 0 -3.305477 -0.018991 -0.786371 17 1 0 3.527680 1.171269 0.090455 18 5 0 2.703117 1.308913 -0.775127 19 1 0 1.777448 1.965669 -0.401898 20 1 0 3.100866 1.489628 -1.885736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389549 0.000000 3 C 2.406602 1.393874 0.000000 4 C 2.782507 2.412188 1.386628 0.000000 5 C 2.425136 2.801329 2.419160 1.399756 0.000000 6 C 1.390144 2.406757 2.773868 2.406213 1.398061 7 H 2.145829 3.387929 3.858227 3.389470 2.148941 8 C 3.753445 4.272284 3.787382 2.524671 1.472412 9 C 4.923876 5.214205 4.440468 3.068308 2.530093 10 H 5.818820 6.224553 5.507182 4.142014 3.487491 11 H 5.142122 5.152546 4.160442 2.838025 2.808905 12 H 4.003881 4.811701 4.584332 3.446146 2.167120 13 H 3.865321 3.389268 2.138404 1.083076 2.156306 14 H 3.388916 2.150629 1.083445 2.141220 3.398105 15 H 2.149303 1.083348 2.152089 3.392878 3.884673 16 H 1.083347 2.149331 3.391227 3.865840 3.403186 17 H 6.027814 6.097991 5.130848 3.844334 3.724596 18 B 5.273810 5.575555 4.839303 3.555208 3.052119 19 H 4.609515 4.847731 4.197074 3.103452 2.714445 20 H 5.910159 6.424967 5.845296 4.571026 3.803087 6 7 8 9 10 6 C 0.000000 7 H 1.084383 0.000000 8 C 2.464811 2.652164 0.000000 9 C 3.728435 3.978507 1.360620 0.000000 10 H 4.543565 4.589648 2.126323 1.079839 0.000000 11 H 4.141959 4.615481 2.132123 1.080940 1.837091 12 H 2.615743 2.342940 1.084073 2.098140 2.420476 13 H 3.392079 4.290162 2.761123 2.814533 3.869275 14 H 3.857244 4.941572 4.662709 5.114806 6.187532 15 H 3.390141 4.284111 5.355517 6.279288 7.295867 16 H 2.145759 2.467132 4.609760 5.845990 6.671413 17 H 4.969980 5.313931 2.885774 2.231222 2.556941 18 B 4.116646 4.311043 2.107777 1.990053 2.377329 19 H 3.628973 3.948024 2.344696 2.742143 3.392907 20 H 4.643227 4.560377 2.620384 2.556483 2.477106 11 12 13 14 15 11 H 0.000000 12 H 3.068024 0.000000 13 H 2.274521 3.811021 0.000000 14 H 4.642129 5.542108 2.455895 0.000000 15 H 6.161287 5.874104 4.280837 2.478423 0.000000 16 H 6.145608 4.668598 4.948635 4.287731 2.479885 17 H 2.351029 3.479878 3.251280 5.574386 7.098891 18 B 2.570926 2.474837 3.304190 5.482830 6.611128 19 H 3.179531 2.741678 3.040164 4.842955 5.825821 20 H 3.383819 2.495810 4.431057 6.572569 7.473709 16 17 18 19 20 16 H 0.000000 17 H 6.991250 0.000000 18 B 6.153589 1.203362 0.000000 19 H 5.470175 1.984136 1.194777 0.000000 20 H 6.672763 2.046669 1.193447 2.044463 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8211215 1.0419601 0.9163442 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.5013763508 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.48D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000045 0.000036 -0.000008 Rot= 1.000000 0.000042 0.000023 -0.000017 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372971615 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19295729D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.40D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.42D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.68D-04 3.71D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.07D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.30D-09 4.21D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.68D-12 2.28D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.80D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 343 with 63 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 -0.000000266 0.000127078 0.000036594 2 6 0.000019349 0.000052097 0.000039548 3 6 0.000022479 -0.000123313 0.000019077 4 6 0.000010849 -0.000196198 -0.000003137 5 6 -0.000007704 -0.000066665 -0.000003792 6 6 -0.000015823 0.000064842 0.000016371 7 1 -0.000002670 0.000012139 0.000001465 8 6 0.000008647 0.000011673 0.000003782 9 6 0.000016020 0.000076530 0.000072251 10 1 0.000004372 0.000004165 0.000011404 11 1 -0.000004229 0.000009262 0.000007418 12 1 0.000003062 0.000002130 0.000000190 13 1 0.000000958 -0.000029822 -0.000000945 14 1 0.000003434 -0.000017591 0.000001639 15 1 0.000002514 0.000009385 0.000004486 16 1 -0.000000440 0.000020181 0.000004499 17 1 -0.000171117 0.000096258 0.000125884 18 5 0.000009613 0.000016652 -0.000146560 19 1 -0.000056394 0.000006866 -0.000236996 20 1 0.000157348 -0.000075669 0.000046821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236996 RMS 0.000066859 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000128( 1) 3 C 2 -0.000060( 2) 1 -0.000240( 20) 4 C 3 -0.000112( 3) 2 -0.000462( 21) 1 0.000870( 38) 0 5 C 4 -0.000028( 4) 3 -0.000343( 22) 2 0.000703( 39) 0 6 C 1 0.000104( 5) 2 0.000195( 23) 3 0.000386( 40) 0 7 H 6 -0.000001( 6) 1 -0.000006( 24) 2 0.000022( 41) 0 8 C 5 0.000011( 7) 6 0.000419( 25) 1 0.000047( 42) 0 9 C 8 -0.000135( 8) 5 -0.000603( 26) 6 -0.000652( 43) 0 10 H 9 -0.000006( 9) 8 0.000021( 27) 5 0.000008( 44) 0 11 H 9 0.000004( 10) 8 -0.000016( 28) 5 -0.000017( 45) 0 12 H 8 -0.000001( 11) 5 0.000006( 29) 6 0.000004( 46) 0 13 H 4 -0.000000( 12) 5 -0.000002( 30) 6 -0.000053( 47) 0 14 H 3 0.000002( 13) 4 -0.000007( 31) 5 -0.000031( 48) 0 15 H 2 0.000000( 14) 1 0.000010( 32) 6 -0.000017( 49) 0 16 H 1 -0.000002( 15) 2 -0.000009( 33) 3 0.000036( 50) 0 17 H 9 0.000000( 16) 2 -0.000760( 34) 3 0.000073( 51) 0 18 B 8 -0.000013( 17) 2 0.000978( 35) 3 -0.000347( 52) 0 19 H 18 -0.000146( 18) 1 -0.000278( 36) 2 -0.000553( 53) 0 20 H 18 -0.000028( 19) 19 0.000237( 37) 1 0.000269( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000978462 RMS 0.000306025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt282 Step number 1 out of a maximum of 20 Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 2.85763 # OF POINTS ALONG THE PATH = 282 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365532 -0.048664 -0.248402 2 6 0 -2.354409 -0.045869 1.141111 3 6 0 -1.138343 -0.076783 1.821607 4 6 0 0.056474 -0.122090 1.119369 5 6 0 0.057976 -0.131501 -0.280353 6 6 0 -1.167149 -0.082528 -0.952117 7 1 0 -1.179442 -0.076370 -2.036413 8 6 0 1.290299 -0.225023 -1.080788 9 6 0 2.502951 -0.666757 -0.649867 10 1 0 3.280107 -0.923109 -1.354371 11 1 0 2.651161 -0.991862 0.370300 12 1 0 1.161246 -0.059295 -2.144335 13 1 0 0.993564 -0.125487 1.662415 14 1 0 -1.123863 -0.060518 2.904833 15 1 0 -3.285643 -0.012135 1.693659 16 1 0 -3.305497 -0.017933 -0.786141 17 1 0 3.519606 1.176090 0.097922 18 5 0 2.703110 1.308921 -0.775880 19 1 0 1.773513 1.966627 -0.413823 20 1 0 3.109269 1.485773 -1.884068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389561 0.000000 3 C 2.406599 1.393860 0.000000 4 C 2.782499 2.412185 1.386642 0.000000 5 C 2.425134 2.801338 2.419175 1.399755 0.000000 6 C 1.390138 2.406768 2.773879 2.406216 1.398069 7 H 2.145824 3.387940 3.858238 3.389475 2.148950 8 C 3.753541 4.272333 3.787370 2.524601 1.472434 9 C 4.923956 5.214121 4.440189 3.067917 2.530009 10 H 5.819026 6.224529 5.506887 4.141599 3.487447 11 H 5.141947 5.152163 4.159808 2.837254 2.808590 12 H 4.004103 4.811878 4.584442 3.446191 2.167221 13 H 3.865313 3.389250 2.138397 1.083073 2.156318 14 H 3.388919 2.150621 1.083445 2.141230 3.398116 15 H 2.149312 1.083348 2.152079 3.392881 3.884683 16 H 1.083347 2.149337 3.391219 3.865833 3.403185 17 H 6.021197 6.089786 5.122233 3.836915 3.719647 18 B 5.273747 5.575735 4.839822 3.555904 3.052392 19 H 4.606567 4.848475 4.201378 3.108318 2.713489 20 H 5.916363 6.430352 5.849429 4.574431 3.807607 6 7 8 9 10 6 C 0.000000 7 H 1.084383 0.000000 8 C 2.464937 2.652345 0.000000 9 C 3.728581 3.978830 1.360642 0.000000 10 H 4.543839 4.590177 2.126384 1.079821 0.000000 11 H 4.141879 4.615616 2.132051 1.080925 1.837060 12 H 2.615980 2.343237 1.084091 2.098241 2.420700 13 H 3.392094 4.290185 2.761000 2.813871 3.868525 14 H 3.857255 4.941583 4.662661 5.114411 6.187070 15 H 3.390148 4.284115 5.355569 6.279209 7.295851 16 H 2.145752 2.467125 4.609885 5.846162 6.671762 17 H 4.965117 5.310847 2.884837 2.233576 2.563816 18 B 4.116564 4.310706 2.107603 1.989786 2.376875 19 H 3.624403 3.940378 2.341296 2.742719 3.391907 20 H 4.649286 4.566897 2.623115 2.554263 2.472343 11 12 13 14 15 11 H 0.000000 12 H 3.068047 0.000000 13 H 2.273279 3.811016 0.000000 14 H 4.641343 5.542186 2.455874 0.000000 15 H 6.160907 5.874287 4.280821 2.478422 0.000000 16 H 6.145540 4.668854 4.948627 4.287730 2.479886 17 H 2.351256 3.480769 3.243861 5.565048 7.090111 18 B 2.570998 2.474274 3.305353 5.483497 6.611277 19 H 3.183987 2.733844 3.048939 4.849493 5.826838 20 H 3.380934 2.499954 4.432822 6.576017 7.479222 16 17 18 19 20 16 H 0.000000 17 H 6.984933 0.000000 18 B 6.153374 1.203262 0.000000 19 H 5.465661 1.983853 1.194911 0.000000 20 H 6.679506 2.047575 1.193450 2.043792 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8211957 1.0419587 0.9163507 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.5040383397 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.48D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000047 0.000034 -0.000009 Rot= 1.000000 0.000043 0.000023 -0.000017 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.372986842 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19207612D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.40D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.46D-02 4.43D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.68D-04 3.71D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.05D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.31D-09 4.20D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.69D-12 2.28D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.80D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 343 with 63 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 0.000002302 0.000126148 0.000034655 2 6 0.000020810 0.000047133 0.000037480 3 6 0.000023598 -0.000121805 0.000017928 4 6 0.000012552 -0.000187386 -0.000003343 5 6 -0.000005155 -0.000059416 -0.000003904 6 6 -0.000012536 0.000069947 0.000015327 7 1 -0.000002310 0.000012605 0.000001382 8 6 0.000010240 0.000009633 0.000003409 9 6 0.000018429 0.000075708 0.000074301 10 1 0.000004071 0.000002759 0.000011511 11 1 -0.000003814 0.000010093 0.000007840 12 1 0.000002883 0.000000233 -0.000000041 13 1 0.000001061 -0.000028736 -0.000000935 14 1 0.000003440 -0.000017598 0.000001539 15 1 0.000002582 0.000008358 0.000004263 16 1 -0.000000196 0.000019842 0.000004281 17 1 -0.000168679 0.000094250 0.000119067 18 5 -0.000005911 0.000006924 -0.000141897 19 1 -0.000053639 0.000004121 -0.000230139 20 1 0.000150271 -0.000072814 0.000047276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230139 RMS 0.000064898 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000124( 1) 3 C 2 -0.000063( 2) 1 -0.000258( 20) 4 C 3 -0.000117( 3) 2 -0.000482( 21) 1 0.000855( 38) 0 5 C 4 -0.000029( 4) 3 -0.000361( 22) 2 0.000684( 39) 0 6 C 1 0.000102( 5) 2 0.000183( 23) 3 0.000404( 40) 0 7 H 6 -0.000001( 6) 1 -0.000005( 24) 2 0.000022( 41) 0 8 C 5 -0.000003( 7) 6 0.000401( 25) 1 0.000011( 42) 0 9 C 8 -0.000131( 8) 5 -0.000590( 26) 6 -0.000641( 43) 0 10 H 9 -0.000006( 9) 8 0.000022( 27) 5 0.000006( 44) 0 11 H 9 0.000004( 10) 8 -0.000015( 28) 5 -0.000018( 45) 0 12 H 8 -0.000000( 11) 5 0.000006( 29) 6 0.000001( 46) 0 13 H 4 -0.000000( 12) 5 -0.000002( 30) 6 -0.000051( 47) 0 14 H 3 0.000001( 13) 4 -0.000007( 31) 5 -0.000031( 48) 0 15 H 2 -0.000000( 14) 1 0.000010( 32) 6 -0.000015( 49) 0 16 H 1 -0.000002( 15) 2 -0.000008( 33) 3 0.000035( 50) 0 17 H 9 -0.000001( 16) 2 -0.000741( 34) 3 0.000060( 51) 0 18 B 8 -0.000031( 17) 2 0.000926( 35) 3 -0.000336( 52) 0 19 H 18 -0.000143( 18) 1 -0.000270( 36) 2 -0.000529( 53) 0 20 H 18 -0.000029( 19) 19 0.000226( 37) 1 0.000259( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000926105 RMS 0.000299080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt283 Step number 1 out of a maximum of 20 Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 2.89678 # OF POINTS ALONG THE PATH = 283 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365516 -0.048087 -0.248247 2 6 0 -2.354311 -0.045664 1.141278 3 6 0 -1.138232 -0.077338 1.821686 4 6 0 0.056534 -0.122929 1.119353 5 6 0 0.057957 -0.131757 -0.280372 6 6 0 -1.167199 -0.082197 -0.952049 7 1 0 -1.179560 -0.075671 -2.036342 8 6 0 1.290354 -0.224987 -1.080769 9 6 0 2.503035 -0.666412 -0.649523 10 1 0 3.280348 -0.922968 -1.353753 11 1 0 2.650963 -0.991291 0.370741 12 1 0 1.161408 -0.059310 -2.144354 13 1 0 0.993634 -0.127028 1.662371 14 1 0 -1.123675 -0.061478 2.904917 15 1 0 -3.285501 -0.011705 1.693886 16 1 0 -3.305505 -0.016859 -0.785915 17 1 0 3.511405 1.180961 0.105274 18 5 0 2.703029 1.308883 -0.776636 19 1 0 1.769597 1.967472 -0.425772 20 1 0 3.117565 1.481947 -1.882320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389573 0.000000 3 C 2.406597 1.393846 0.000000 4 C 2.782492 2.412183 1.386657 0.000000 5 C 2.425130 2.801346 2.419190 1.399753 0.000000 6 C 1.390131 2.406779 2.773891 2.406219 1.398076 7 H 2.145818 3.387951 3.858250 3.389480 2.148959 8 C 3.753634 4.272380 3.787358 2.524533 1.472457 9 C 4.924037 5.214030 4.439900 3.067518 2.529928 10 H 5.819221 6.224486 5.506574 4.141170 3.487400 11 H 5.141774 5.151768 4.159153 2.836465 2.808278 12 H 4.004315 4.812052 4.584555 3.446241 2.167321 13 H 3.865305 3.389232 2.138388 1.083070 2.156331 14 H 3.388922 2.150614 1.083444 2.141240 3.398125 15 H 2.149320 1.083348 2.152070 3.392884 3.884691 16 H 1.083347 2.149342 3.391211 3.865825 3.403183 17 H 6.014461 6.081492 5.113562 3.829441 3.714600 18 B 5.273586 5.575830 4.840266 3.556514 3.052561 19 H 4.603602 4.849225 4.205685 3.113161 2.712492 20 H 5.922447 6.435618 5.853447 4.577727 3.812018 6 7 8 9 10 6 C 0.000000 7 H 1.084383 0.000000 8 C 2.465061 2.652524 0.000000 9 C 3.728733 3.979164 1.360671 0.000000 10 H 4.544110 4.590710 2.126447 1.079803 0.000000 11 H 4.141810 4.615767 2.131985 1.080910 1.837028 12 H 2.616205 2.343515 1.084107 2.098345 2.420922 13 H 3.392109 4.290208 2.760880 2.813198 3.867762 14 H 3.857267 4.941595 4.662613 5.114002 6.186586 15 H 3.390154 4.284120 5.355618 6.279121 7.295812 16 H 2.145745 2.467118 4.610008 5.846337 6.672101 17 H 4.960125 5.307616 2.883827 2.235915 2.570733 18 B 4.116375 4.310260 2.107346 1.989459 2.376452 19 H 3.619790 3.932670 2.337856 2.743235 3.390894 20 H 4.655229 4.573312 2.625797 2.552035 2.467691 11 12 13 14 15 11 H 0.000000 12 H 3.068071 0.000000 13 H 2.272004 3.811022 0.000000 14 H 4.640527 5.542268 2.455853 0.000000 15 H 6.160512 5.874466 4.280805 2.478420 0.000000 16 H 6.145477 4.669097 4.948620 4.287728 2.479887 17 H 2.351492 3.481606 3.236442 5.555683 7.081248 18 B 2.570989 2.473702 3.306452 5.484102 6.611348 19 H 3.188340 2.726034 3.057677 4.856042 5.827874 20 H 3.378003 2.504134 4.434492 6.579355 7.484618 16 17 18 19 20 16 H 0.000000 17 H 6.978485 0.000000 18 B 6.153061 1.203163 0.000000 19 H 5.461129 1.983558 1.195047 0.000000 20 H 6.686132 2.048471 1.193453 2.043107 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8213052 1.0419754 0.9163690 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.5082590627 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.48D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000048 0.000033 -0.000009 Rot= 1.000000 0.000043 0.000023 -0.000017 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373001590 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19117958D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.45D-02 4.43D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.68D-04 3.70D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.04D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.31D-09 4.18D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.69D-12 2.27D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.79D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 343 with 63 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 0.000004655 0.000125244 0.000032762 2 6 0.000022087 0.000042715 0.000035456 3 6 0.000024545 -0.000120099 0.000016813 4 6 0.000014058 -0.000179060 -0.000003533 5 6 -0.000002816 -0.000052933 -0.000003999 6 6 -0.000009487 0.000074414 0.000014320 7 1 -0.000001972 0.000012998 0.000001302 8 6 0.000011614 0.000007194 0.000003040 9 6 0.000020795 0.000074932 0.000075974 10 1 0.000003791 0.000001476 0.000011571 11 1 -0.000003378 0.000010875 0.000008210 12 1 0.000002696 -0.000001591 -0.000000255 13 1 0.000001152 -0.000027693 -0.000000930 14 1 0.000003435 -0.000017555 0.000001440 15 1 0.000002637 0.000007434 0.000004044 16 1 0.000000030 0.000019523 0.000004068 17 1 -0.000165964 0.000092169 0.000112334 18 5 -0.000020226 -0.000001662 -0.000137089 19 1 -0.000050903 0.000001523 -0.000223110 20 1 0.000143250 -0.000069904 0.000047582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223110 RMS 0.000063062 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000119( 1) 3 C 2 -0.000065( 2) 1 -0.000273( 20) 4 C 3 -0.000121( 3) 2 -0.000499( 21) 1 0.000839( 38) 0 5 C 4 -0.000031( 4) 3 -0.000375( 22) 2 0.000666( 39) 0 6 C 1 0.000099( 5) 2 0.000171( 23) 3 0.000419( 40) 0 7 H 6 -0.000001( 6) 1 -0.000004( 24) 2 0.000023( 41) 0 8 C 5 -0.000016( 7) 6 0.000382( 25) 1 -0.000022( 42) 0 9 C 8 -0.000126( 8) 5 -0.000576( 26) 6 -0.000630( 43) 0 10 H 9 -0.000006( 9) 8 0.000022( 27) 5 0.000004( 44) 0 11 H 9 0.000004( 10) 8 -0.000015( 28) 5 -0.000020( 45) 0 12 H 8 -0.000000( 11) 5 0.000006( 29) 6 -0.000003( 46) 0 13 H 4 -0.000000( 12) 5 -0.000002( 30) 6 -0.000049( 47) 0 14 H 3 0.000001( 13) 4 -0.000007( 31) 5 -0.000031( 48) 0 15 H 2 -0.000000( 14) 1 0.000010( 32) 6 -0.000013( 49) 0 16 H 1 -0.000002( 15) 2 -0.000007( 33) 3 0.000035( 50) 0 17 H 9 -0.000002( 16) 2 -0.000721( 34) 3 0.000047( 51) 0 18 B 8 -0.000048( 17) 2 0.000874( 35) 3 -0.000326( 52) 0 19 H 18 -0.000141( 18) 1 -0.000262( 36) 2 -0.000505( 53) 0 20 H 18 -0.000030( 19) 19 0.000215( 37) 1 0.000248( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000874137 RMS 0.000292071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt284 Step number 1 out of a maximum of 20 Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 2.93592 # OF POINTS ALONG THE PATH = 284 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365489 -0.047496 -0.248096 2 6 0 -2.354205 -0.045471 1.141441 3 6 0 -1.138113 -0.077902 1.821763 4 6 0 0.056603 -0.123758 1.119335 5 6 0 0.057949 -0.131994 -0.280391 6 6 0 -1.167237 -0.081835 -0.951983 7 1 0 -1.179663 -0.074928 -2.036273 8 6 0 1.290416 -0.224963 -1.080751 9 6 0 2.503133 -0.666059 -0.649161 10 1 0 3.280581 -0.922892 -1.353111 11 1 0 2.650784 -0.990659 0.371216 12 1 0 1.161565 -0.059425 -2.144384 13 1 0 0.993711 -0.128563 1.662327 14 1 0 -1.123481 -0.062466 2.904998 15 1 0 -3.285352 -0.011310 1.694108 16 1 0 -3.305501 -0.015766 -0.785694 17 1 0 3.503081 1.185882 0.112508 18 5 0 2.702874 1.308803 -0.777392 19 1 0 1.765700 1.968202 -0.437736 20 1 0 3.125751 1.478153 -1.880494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389584 0.000000 3 C 2.406594 1.393832 0.000000 4 C 2.782484 2.412180 1.386671 0.000000 5 C 2.425126 2.801353 2.419203 1.399751 0.000000 6 C 1.390124 2.406790 2.773902 2.406222 1.398082 7 H 2.145813 3.387962 3.858262 3.389484 2.148968 8 C 3.753725 4.272425 3.787344 2.524464 1.472479 9 C 4.924119 5.213934 4.439602 3.067112 2.529850 10 H 5.819406 6.224425 5.506242 4.140730 3.487350 11 H 5.141604 5.151362 4.158480 2.835661 2.807969 12 H 4.004517 4.812221 4.584669 3.446294 2.167419 13 H 3.865297 3.389214 2.138379 1.083067 2.156343 14 H 3.388925 2.150606 1.083444 2.141249 3.398134 15 H 2.149329 1.083348 2.152061 3.392886 3.884697 16 H 1.083347 2.149348 3.391204 3.865817 3.403180 17 H 6.007609 6.073115 5.104840 3.821919 3.709461 18 B 5.273330 5.575843 4.840634 3.557043 3.052627 19 H 4.600623 4.849979 4.209990 3.117977 2.711457 20 H 5.928410 6.440764 5.857351 4.580913 3.816322 6 7 8 9 10 6 C 0.000000 7 H 1.084384 0.000000 8 C 2.465183 2.652701 0.000000 9 C 3.728892 3.979510 1.360705 0.000000 10 H 4.544378 4.591245 2.126509 1.079785 0.000000 11 H 4.141751 4.615938 2.131924 1.080895 1.836992 12 H 2.616417 2.343773 1.084122 2.098453 2.421140 13 H 3.392123 4.290230 2.760762 2.812513 3.866988 14 H 3.857278 4.941607 4.662564 5.113580 6.186080 15 H 3.390160 4.284124 5.355665 6.279026 7.295753 16 H 2.145738 2.467112 4.610128 5.846516 6.672430 17 H 4.955009 5.304242 2.882748 2.238241 2.577688 18 B 4.116080 4.309708 2.107013 1.989075 2.376060 19 H 3.615138 3.924903 2.334381 2.743691 3.389867 20 H 4.661056 4.579620 2.628431 2.549801 2.463153 11 12 13 14 15 11 H 0.000000 12 H 3.068096 0.000000 13 H 2.270697 3.811038 0.000000 14 H 4.639684 5.542356 2.455831 0.000000 15 H 6.160103 5.874641 4.280788 2.478419 0.000000 16 H 6.145420 4.669328 4.948612 4.287727 2.479887 17 H 2.351738 3.482392 3.229031 5.546300 7.072308 18 B 2.570902 2.473126 3.307489 5.484648 6.611343 19 H 3.192590 2.718253 3.066375 4.862598 5.828924 20 H 3.375029 2.508349 4.436069 6.582584 7.489895 16 17 18 19 20 16 H 0.000000 17 H 6.971909 0.000000 18 B 6.152652 1.203063 0.000000 19 H 5.456582 1.983251 1.195185 0.000000 20 H 6.692637 2.049355 1.193457 2.042409 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8214470 1.0420098 0.9163987 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.5139758253 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.48D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000049 0.000032 -0.000009 Rot= 1.000000 0.000044 0.000023 -0.000018 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373015858 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.19025062D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.45D-02 4.43D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.68D-04 3.70D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.02D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.31D-09 4.17D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.69D-12 2.27D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.78D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 343 with 63 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 0.000006798 0.000124351 0.000030915 2 6 0.000023193 0.000038835 0.000033480 3 6 0.000025331 -0.000118195 0.000015727 4 6 0.000015376 -0.000171211 -0.000003716 5 6 -0.000000680 -0.000047197 -0.000004088 6 6 -0.000006673 0.000078242 0.000013343 7 1 -0.000001656 0.000013316 0.000001224 8 6 0.000012784 0.000004420 0.000002674 9 6 0.000023107 0.000074186 0.000077260 10 1 0.000003531 0.000000318 0.000011585 11 1 -0.000002926 0.000011599 0.000008523 12 1 0.000002504 -0.000003334 -0.000000450 13 1 0.000001232 -0.000026692 -0.000000928 14 1 0.000003419 -0.000017464 0.000001344 15 1 0.000002681 0.000006610 0.000003830 16 1 0.000000239 0.000019221 0.000003861 17 1 -0.000162980 0.000090009 0.000105695 18 5 -0.000033375 -0.000009147 -0.000132105 19 1 -0.000048194 -0.000000927 -0.000215916 20 1 0.000136290 -0.000066942 0.000047744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215916 RMS 0.000061326 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000114( 1) 3 C 2 -0.000068( 2) 1 -0.000286( 20) 4 C 3 -0.000124( 3) 2 -0.000513( 21) 1 0.000822( 38) 0 5 C 4 -0.000032( 4) 3 -0.000387( 22) 2 0.000647( 39) 0 6 C 1 0.000097( 5) 2 0.000160( 23) 3 0.000433( 40) 0 7 H 6 -0.000001( 6) 1 -0.000004( 24) 2 0.000024( 41) 0 8 C 5 -0.000028( 7) 6 0.000364( 25) 1 -0.000052( 42) 0 9 C 8 -0.000122( 8) 5 -0.000560( 26) 6 -0.000618( 43) 0 10 H 9 -0.000005( 9) 8 0.000022( 27) 5 0.000001( 44) 0 11 H 9 0.000004( 10) 8 -0.000015( 28) 5 -0.000021( 45) 0 12 H 8 0.000000( 11) 5 0.000005( 29) 6 -0.000006( 46) 0 13 H 4 -0.000000( 12) 5 -0.000003( 30) 6 -0.000047( 47) 0 14 H 3 0.000001( 13) 4 -0.000007( 31) 5 -0.000031( 48) 0 15 H 2 -0.000000( 14) 1 0.000009( 32) 6 -0.000012( 49) 0 16 H 1 -0.000002( 15) 2 -0.000007( 33) 3 0.000034( 50) 0 17 H 9 -0.000004( 16) 2 -0.000701( 34) 3 0.000035( 51) 0 18 B 8 -0.000062( 17) 2 0.000822( 35) 3 -0.000316( 52) 0 19 H 18 -0.000138( 18) 1 -0.000253( 36) 2 -0.000481( 53) 0 20 H 18 -0.000031( 19) 19 0.000204( 37) 1 0.000238( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000822453 RMS 0.000284929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt285 Step number 1 out of a maximum of 20 Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 2.97506 # OF POINTS ALONG THE PATH = 285 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365451 -0.046889 -0.247949 2 6 0 -2.354089 -0.045290 1.141600 3 6 0 -1.137987 -0.078477 1.821838 4 6 0 0.056681 -0.124579 1.119316 5 6 0 0.057950 -0.132213 -0.280412 6 6 0 -1.167263 -0.081443 -0.951920 7 1 0 -1.179751 -0.074144 -2.036207 8 6 0 1.290486 -0.224952 -1.080734 9 6 0 2.503245 -0.665698 -0.648780 10 1 0 3.280809 -0.922878 -1.352448 11 1 0 2.650625 -0.989963 0.371725 12 1 0 1.161715 -0.059643 -2.144427 13 1 0 0.993796 -0.130095 1.662282 14 1 0 -1.123281 -0.063482 2.905078 15 1 0 -3.285195 -0.010946 1.694325 16 1 0 -3.305486 -0.014652 -0.785477 17 1 0 3.494639 1.190852 0.119621 18 5 0 2.702647 1.308682 -0.778147 19 1 0 1.761824 1.968819 -0.449708 20 1 0 3.133822 1.474397 -1.878591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389596 0.000000 3 C 2.406592 1.393819 0.000000 4 C 2.782476 2.412176 1.386684 0.000000 5 C 2.425120 2.801358 2.419216 1.399749 0.000000 6 C 1.390117 2.406800 2.773914 2.406225 1.398087 7 H 2.145808 3.387972 3.858273 3.389489 2.148975 8 C 3.753813 4.272467 3.787329 2.524396 1.472502 9 C 4.924205 5.213834 4.439297 3.066701 2.529777 10 H 5.819581 6.224348 5.505893 4.140278 3.487295 11 H 5.141440 5.150950 4.157790 2.834842 2.807665 12 H 4.004709 4.812386 4.584784 3.446352 2.167514 13 H 3.865287 3.389194 2.138369 1.083064 2.156356 14 H 3.388929 2.150599 1.083443 2.141258 3.398143 15 H 2.149337 1.083348 2.152051 3.392887 3.884702 16 H 1.083347 2.149353 3.391197 3.865809 3.403177 17 H 6.000647 6.064661 5.096074 3.814356 3.704235 18 B 5.272978 5.575773 4.840930 3.557491 3.052596 19 H 4.597628 4.850736 4.214291 3.122765 2.710384 20 H 5.934249 6.445787 5.861138 4.583991 3.820518 6 7 8 9 10 6 C 0.000000 7 H 1.084384 0.000000 8 C 2.465303 2.652875 0.000000 9 C 3.729058 3.979869 1.360744 0.000000 10 H 4.544642 4.591783 2.126573 1.079766 0.000000 11 H 4.141704 4.616129 2.131868 1.080880 1.836955 12 H 2.616618 2.344011 1.084136 2.098562 2.421355 13 H 3.392137 4.290252 2.760646 2.811818 3.866203 14 H 3.857290 4.941619 4.662515 5.113146 6.185555 15 H 3.390165 4.284129 5.355709 6.278924 7.295673 16 H 2.145731 2.467106 4.610245 5.846700 6.672751 17 H 4.949774 5.300730 2.881605 2.240553 2.584678 18 B 4.115683 4.309053 2.106607 1.988636 2.375700 19 H 3.610449 3.917083 2.330877 2.744087 3.388829 20 H 4.666764 4.585819 2.631017 2.547561 2.458731 11 12 13 14 15 11 H 0.000000 12 H 3.068122 0.000000 13 H 2.269360 3.811063 0.000000 14 H 4.638816 5.542448 2.455808 0.000000 15 H 6.159684 5.874811 4.280770 2.478418 0.000000 16 H 6.145373 4.669546 4.948603 4.287726 2.479888 17 H 2.351993 3.483129 3.221634 5.536905 7.063298 18 B 2.570736 2.472551 3.308466 5.485135 6.611263 19 H 3.196735 2.710510 3.075030 4.869155 5.829987 20 H 3.372014 2.512599 4.437555 6.585703 7.495049 16 17 18 19 20 16 H 0.000000 17 H 6.965210 0.000000 18 B 6.152148 1.202964 0.000000 19 H 5.452020 1.982931 1.195324 0.000000 20 H 6.699019 2.050229 1.193462 2.041700 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8216179 1.0420613 0.9164396 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.5211272403 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.48D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000050 0.000031 -0.000010 Rot= 1.000000 0.000045 0.000023 -0.000018 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373029647 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18926378D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.45D-02 4.43D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.68D-04 3.69D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 1.00D-04. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.32D-09 4.15D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.69D-12 2.26D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.77D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 343 with 63 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 0.000008737 0.000123451 0.000029115 2 6 0.000024136 0.000035483 0.000031549 3 6 0.000025966 -0.000116097 0.000014666 4 6 0.000016514 -0.000163833 -0.000003894 5 6 0.000001260 -0.000042185 -0.000004173 6 6 -0.000004089 0.000081435 0.000012396 7 1 -0.000001362 0.000013561 0.000001148 8 6 0.000013766 0.000001379 0.000002316 9 6 0.000025355 0.000073454 0.000078149 10 1 0.000003292 -0.000000717 0.000011552 11 1 -0.000002461 0.000012261 0.000008778 12 1 0.000002308 -0.000004984 -0.000000624 13 1 0.000001298 -0.000025738 -0.000000926 14 1 0.000003393 -0.000017325 0.000001248 15 1 0.000002713 0.000005887 0.000003620 16 1 0.000000430 0.000018935 0.000003659 17 1 -0.000159739 0.000087769 0.000099162 18 5 -0.000045399 -0.000015573 -0.000126931 19 1 -0.000045517 -0.000003228 -0.000208578 20 1 0.000129397 -0.000063935 0.000047767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208578 RMS 0.000059667 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000110( 1) 3 C 2 -0.000069( 2) 1 -0.000297( 20) 4 C 3 -0.000126( 3) 2 -0.000523( 21) 1 0.000803( 38) 0 5 C 4 -0.000033( 4) 3 -0.000397( 22) 2 0.000628( 39) 0 6 C 1 0.000094( 5) 2 0.000149( 23) 3 0.000443( 40) 0 7 H 6 -0.000001( 6) 1 -0.000003( 24) 2 0.000024( 41) 0 8 C 5 -0.000039( 7) 6 0.000346( 25) 1 -0.000078( 42) 0 9 C 8 -0.000117( 8) 5 -0.000543( 26) 6 -0.000605( 43) 0 10 H 9 -0.000005( 9) 8 0.000022( 27) 5 -0.000000( 44) 0 11 H 9 0.000004( 10) 8 -0.000014( 28) 5 -0.000023( 45) 0 12 H 8 0.000000( 11) 5 0.000005( 29) 6 -0.000009( 46) 0 13 H 4 0.000000( 12) 5 -0.000003( 30) 6 -0.000046( 47) 0 14 H 3 0.000001( 13) 4 -0.000007( 31) 5 -0.000031( 48) 0 15 H 2 -0.000000( 14) 1 0.000009( 32) 6 -0.000010( 49) 0 16 H 1 -0.000002( 15) 2 -0.000006( 33) 3 0.000034( 50) 0 17 H 9 -0.000005( 16) 2 -0.000679( 34) 3 0.000023( 51) 0 18 B 8 -0.000075( 17) 2 0.000771( 35) 3 -0.000306( 52) 0 19 H 18 -0.000135( 18) 1 -0.000245( 36) 2 -0.000458( 53) 0 20 H 18 -0.000032( 19) 19 0.000193( 37) 1 0.000227( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000802721 RMS 0.000277602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt286 Step number 1 out of a maximum of 20 Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 3.01421 # OF POINTS ALONG THE PATH = 286 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365402 -0.046264 -0.247805 2 6 0 -2.353965 -0.045117 1.141755 3 6 0 -1.137853 -0.079061 1.821910 4 6 0 0.056766 -0.125392 1.119295 5 6 0 0.057961 -0.132415 -0.280433 6 6 0 -1.167277 -0.081023 -0.951859 7 1 0 -1.179826 -0.073318 -2.036143 8 6 0 1.290563 -0.224957 -1.080719 9 6 0 2.503373 -0.665327 -0.648383 10 1 0 3.281031 -0.922922 -1.351764 11 1 0 2.650490 -0.989205 0.372267 12 1 0 1.161860 -0.059966 -2.144483 13 1 0 0.993887 -0.131626 1.662237 14 1 0 -1.123076 -0.064525 2.905154 15 1 0 -3.285031 -0.010610 1.694538 16 1 0 -3.305458 -0.013516 -0.785264 17 1 0 3.486087 1.195870 0.126609 18 5 0 2.702349 1.308525 -0.778901 19 1 0 1.757969 1.969322 -0.461680 20 1 0 3.141774 1.470684 -1.876613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389607 0.000000 3 C 2.406590 1.393805 0.000000 4 C 2.782468 2.412172 1.386697 0.000000 5 C 2.425113 2.801361 2.419228 1.399747 0.000000 6 C 1.390109 2.406810 2.773926 2.406228 1.398092 7 H 2.145803 3.387983 3.858285 3.389493 2.148982 8 C 3.753899 4.272507 3.787314 2.524328 1.472525 9 C 4.924294 5.213730 4.438984 3.066284 2.529708 10 H 5.819747 6.224255 5.505528 4.139815 3.487238 11 H 5.141284 5.150532 4.157086 2.834012 2.807368 12 H 4.004891 4.812546 4.584901 3.446413 2.167607 13 H 3.865278 3.389174 2.138358 1.083060 2.156369 14 H 3.388932 2.150591 1.083443 2.141267 3.398151 15 H 2.149345 1.083348 2.152042 3.392888 3.884706 16 H 1.083347 2.149358 3.391189 3.865801 3.403172 17 H 5.993580 6.056135 5.087270 3.806757 3.698929 18 B 5.272534 5.575623 4.841153 3.557861 3.052469 19 H 4.594618 4.851491 4.218582 3.127523 2.709276 20 H 5.939961 6.450686 5.864810 4.586960 3.824607 6 7 8 9 10 6 C 0.000000 7 H 1.084384 0.000000 8 C 2.465421 2.653046 0.000000 9 C 3.729233 3.980240 1.360789 0.000000 10 H 4.544904 4.592325 2.126636 1.079746 0.000000 11 H 4.141672 4.616341 2.131817 1.080864 1.836916 12 H 2.616806 2.344229 1.084150 2.098675 2.421566 13 H 3.392151 4.290273 2.760531 2.811111 3.865407 14 H 3.857302 4.941631 4.662465 5.112702 6.185011 15 H 3.390171 4.284133 5.355750 6.278818 7.295576 16 H 2.145724 2.467101 4.610360 5.846890 6.673064 17 H 4.944425 5.297082 2.880401 2.242853 2.591700 18 B 4.115186 4.308298 2.106134 1.988144 2.375373 19 H 3.605724 3.909213 2.327346 2.744424 3.387778 20 H 4.672353 4.591908 2.633558 2.545319 2.454426 11 12 13 14 15 11 H 0.000000 12 H 3.068148 0.000000 13 H 2.267994 3.811097 0.000000 14 H 4.637925 5.542543 2.455785 0.000000 15 H 6.159258 5.874977 4.280751 2.478417 0.000000 16 H 6.145337 4.669750 4.948594 4.287725 2.479887 17 H 2.352259 3.483821 3.214258 5.527503 7.054221 18 B 2.570494 2.471980 3.309385 5.485563 6.611107 19 H 3.200773 2.702809 3.083638 4.875708 5.831059 20 H 3.368958 2.516884 4.438950 6.588711 7.500078 16 17 18 19 20 16 H 0.000000 17 H 6.958392 0.000000 18 B 6.151551 1.202865 0.000000 19 H 5.447444 1.982601 1.195465 0.000000 20 H 6.705274 2.051091 1.193467 2.040979 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8218146 1.0421294 0.9164914 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.5296528580 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.48D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000052 0.000029 -0.000010 Rot= 1.000000 0.000045 0.000023 -0.000018 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373042955 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18818212D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.45D-02 4.43D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 3.68D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 9.86D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.32D-09 4.14D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.70D-12 2.25D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.75D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 343 with 63 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 0.000010483 0.000122531 0.000027361 2 6 0.000024922 0.000032649 0.000029665 3 6 0.000026453 -0.000113810 0.000013632 4 6 0.000017478 -0.000156928 -0.000004061 5 6 0.000003012 -0.000037871 -0.000004248 6 6 -0.000001723 0.000083998 0.000011481 7 1 -0.000001089 0.000013733 0.000001076 8 6 0.000014576 -0.000001861 0.000001976 9 6 0.000027530 0.000072721 0.000078637 10 1 0.000003073 -0.000001629 0.000011473 11 1 -0.000001986 0.000012853 0.000008973 12 1 0.000002111 -0.000006533 -0.000000777 13 1 0.000001351 -0.000024834 -0.000000919 14 1 0.000003358 -0.000017139 0.000001155 15 1 0.000002735 0.000005262 0.000003414 16 1 0.000000606 0.000018661 0.000003462 17 1 -0.000156258 0.000085451 0.000092750 18 5 -0.000056338 -0.000020982 -0.000121581 19 1 -0.000042881 -0.000005379 -0.000201123 20 1 0.000122587 -0.000060892 0.000047655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201123 RMS 0.000058071 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000105( 1) 3 C 2 -0.000070( 2) 1 -0.000306( 20) 4 C 3 -0.000128( 3) 2 -0.000530( 21) 1 0.000782( 38) 0 5 C 4 -0.000034( 4) 3 -0.000404( 22) 2 0.000609( 39) 0 6 C 1 0.000091( 5) 2 0.000138( 23) 3 0.000451( 40) 0 7 H 6 -0.000001( 6) 1 -0.000002( 24) 2 0.000024( 41) 0 8 C 5 -0.000048( 7) 6 0.000328( 25) 1 -0.000100( 42) 0 9 C 8 -0.000113( 8) 5 -0.000524( 26) 6 -0.000592( 43) 0 10 H 9 -0.000005( 9) 8 0.000022( 27) 5 -0.000002( 44) 0 11 H 9 0.000004( 10) 8 -0.000014( 28) 5 -0.000024( 45) 0 12 H 8 0.000001( 11) 5 0.000005( 29) 6 -0.000012( 46) 0 13 H 4 0.000000( 12) 5 -0.000003( 30) 6 -0.000044( 47) 0 14 H 3 0.000001( 13) 4 -0.000007( 31) 5 -0.000031( 48) 0 15 H 2 -0.000001( 14) 1 0.000009( 32) 6 -0.000009( 49) 0 16 H 1 -0.000002( 15) 2 -0.000006( 33) 3 0.000033( 50) 0 17 H 9 -0.000006( 16) 2 -0.000658( 34) 3 0.000012( 51) 0 18 B 8 -0.000087( 17) 2 0.000720( 35) 3 -0.000296( 52) 0 19 H 18 -0.000132( 18) 1 -0.000236( 36) 2 -0.000434( 53) 0 20 H 18 -0.000033( 19) 19 0.000182( 37) 1 0.000216( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000781915 RMS 0.000270056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt287 Step number 1 out of a maximum of 20 Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 3.05335 # OF POINTS ALONG THE PATH = 287 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365343 -0.045622 -0.247665 2 6 0 -2.353833 -0.044952 1.141906 3 6 0 -1.137712 -0.079654 1.821979 4 6 0 0.056860 -0.126201 1.119273 5 6 0 0.057980 -0.132605 -0.280456 6 6 0 -1.167279 -0.080575 -0.951801 7 1 0 -1.179888 -0.072453 -2.036081 8 6 0 1.290647 -0.224980 -1.080704 9 6 0 2.503517 -0.664946 -0.647969 10 1 0 3.281248 -0.923021 -1.351062 11 1 0 2.650379 -0.988384 0.372840 12 1 0 1.161997 -0.060393 -2.144550 13 1 0 0.993985 -0.133158 1.662190 14 1 0 -1.122866 -0.065593 2.905228 15 1 0 -3.284860 -0.010298 1.694745 16 1 0 -3.305420 -0.012353 -0.785056 17 1 0 3.477428 1.200934 0.133470 18 5 0 2.701980 1.308333 -0.779653 19 1 0 1.754134 1.969712 -0.473645 20 1 0 3.149603 1.467019 -1.874563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389619 0.000000 3 C 2.406588 1.393791 0.000000 4 C 2.782459 2.412168 1.386710 0.000000 5 C 2.425105 2.801364 2.419239 1.399745 0.000000 6 C 1.390102 2.406820 2.773937 2.406231 1.398096 7 H 2.145799 3.387994 3.858297 3.389497 2.148989 8 C 3.753983 4.272545 3.787297 2.524260 1.472548 9 C 4.924388 5.213625 4.438666 3.065863 2.529644 10 H 5.819906 6.224149 5.505149 4.139342 3.487178 11 H 5.141137 5.150113 4.156372 2.833172 2.807078 12 H 4.005061 4.812701 4.585017 3.446476 2.167697 13 H 3.865268 3.389153 2.138347 1.083056 2.156381 14 H 3.388936 2.150584 1.083442 2.141276 3.398158 15 H 2.149353 1.083349 2.152032 3.392888 3.884709 16 H 1.083347 2.149363 3.391182 3.865793 3.403167 17 H 5.986413 6.047543 5.078433 3.799129 3.693546 18 B 5.271998 5.575393 4.841305 3.558155 3.052250 19 H 4.591592 4.852243 4.222862 3.132248 2.708134 20 H 5.945545 6.455458 5.868363 4.589822 3.828590 6 7 8 9 10 6 C 0.000000 7 H 1.084384 0.000000 8 C 2.465537 2.653216 0.000000 9 C 3.729417 3.980625 1.360839 0.000000 10 H 4.545165 4.592870 2.126699 1.079726 0.000000 11 H 4.141655 4.616576 2.131771 1.080848 1.836874 12 H 2.616981 2.344427 1.084162 2.098789 2.421771 13 H 3.392164 4.290293 2.760418 2.810394 3.864601 14 H 3.857314 4.941643 4.662414 5.112248 6.184449 15 H 3.390176 4.284137 5.355788 6.278708 7.295463 16 H 2.145717 2.467096 4.610472 5.847086 6.673371 17 H 4.938966 5.293303 2.879142 2.245142 2.598751 18 B 4.114592 4.307445 2.105597 1.987601 2.375079 19 H 3.600967 3.901298 2.323792 2.744702 3.386716 20 H 4.677821 4.597886 2.636056 2.543076 2.450240 11 12 13 14 15 11 H 0.000000 12 H 3.068176 0.000000 13 H 2.266600 3.811140 0.000000 14 H 4.637015 5.542643 2.455762 0.000000 15 H 6.158827 5.875137 4.280732 2.478415 0.000000 16 H 6.145315 4.669941 4.948584 4.287723 2.479887 17 H 2.352535 3.484472 3.206911 5.518101 7.045083 18 B 2.570177 2.471417 3.310248 5.485934 6.610876 19 H 3.204703 2.695157 3.092197 4.882251 5.832136 20 H 3.365865 2.521202 4.440256 6.591608 7.504981 16 17 18 19 20 16 H 0.000000 17 H 6.951459 0.000000 18 B 6.150861 1.202767 0.000000 19 H 5.442852 1.982259 1.195607 0.000000 20 H 6.711400 2.051942 1.193472 2.040246 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8220338 1.0422137 0.9165540 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.5394922101 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.48D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000053 0.000028 -0.000010 Rot= 1.000000 0.000046 0.000023 -0.000019 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373055784 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18695397D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.41D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.44D-02 4.44D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 3.67D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 9.67D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.33D-09 4.12D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.70D-12 2.25D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.73D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 343 with 63 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 0.000012044 0.000121577 0.000025652 2 6 0.000025554 0.000030318 0.000027826 3 6 0.000026789 -0.000111346 0.000012629 4 6 0.000018272 -0.000150498 -0.000004205 5 6 0.000004588 -0.000034228 -0.000004300 6 6 0.000000439 0.000085944 0.000010603 7 1 -0.000000835 0.000013835 0.000001006 8 6 0.000015230 -0.000005232 0.000001665 9 6 0.000029625 0.000071976 0.000078722 10 1 0.000002875 -0.000002419 0.000011348 11 1 -0.000001503 0.000013374 0.000009108 12 1 0.000001915 -0.000007973 -0.000000906 13 1 0.000001389 -0.000023984 -0.000000904 14 1 0.000003312 -0.000016910 0.000001063 15 1 0.000002746 0.000004733 0.000003213 16 1 0.000000765 0.000018396 0.000003269 17 1 -0.000152565 0.000083062 0.000086478 18 5 -0.000066229 -0.000025419 -0.000116091 19 1 -0.000040296 -0.000007377 -0.000193594 20 1 0.000115881 -0.000057829 0.000047414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193594 RMS 0.000056526 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000100( 1) 3 C 2 -0.000071( 2) 1 -0.000313( 20) 4 C 3 -0.000129( 3) 2 -0.000535( 21) 1 0.000760( 38) 0 5 C 4 -0.000034( 4) 3 -0.000408( 22) 2 0.000590( 39) 0 6 C 1 0.000088( 5) 2 0.000128( 23) 3 0.000456( 40) 0 7 H 6 -0.000001( 6) 1 -0.000002( 24) 2 0.000025( 41) 0 8 C 5 -0.000057( 7) 6 0.000310( 25) 1 -0.000119( 42) 0 9 C 8 -0.000108( 8) 5 -0.000505( 26) 6 -0.000579( 43) 0 10 H 9 -0.000005( 9) 8 0.000022( 27) 5 -0.000003( 44) 0 11 H 9 0.000004( 10) 8 -0.000013( 28) 5 -0.000025( 45) 0 12 H 8 0.000001( 11) 5 0.000005( 29) 6 -0.000015( 46) 0 13 H 4 0.000000( 12) 5 -0.000003( 30) 6 -0.000043( 47) 0 14 H 3 0.000001( 13) 4 -0.000007( 31) 5 -0.000030( 48) 0 15 H 2 -0.000001( 14) 1 0.000008( 32) 6 -0.000008( 49) 0 16 H 1 -0.000002( 15) 2 -0.000005( 33) 3 0.000033( 50) 0 17 H 9 -0.000007( 16) 2 -0.000636( 34) 3 0.000001( 51) 0 18 B 8 -0.000097( 17) 2 0.000669( 35) 3 -0.000286( 52) 0 19 H 18 -0.000129( 18) 1 -0.000228( 36) 2 -0.000411( 53) 0 20 H 18 -0.000033( 19) 19 0.000171( 37) 1 0.000206( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000759548 RMS 0.000262278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt288 Step number 1 out of a maximum of 20 Point Number: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 3.09249 # OF POINTS ALONG THE PATH = 288 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365273 -0.044959 -0.247529 2 6 0 -2.353692 -0.044791 1.142053 3 6 0 -1.137564 -0.080256 1.822046 4 6 0 0.056961 -0.127007 1.119249 5 6 0 0.058009 -0.132783 -0.280481 6 6 0 -1.167271 -0.080100 -0.951745 7 1 0 -1.179936 -0.071551 -2.036021 8 6 0 1.290738 -0.225022 -1.080690 9 6 0 2.503677 -0.664555 -0.647539 10 1 0 3.281462 -0.923173 -1.350342 11 1 0 2.650296 -0.987499 0.373443 12 1 0 1.162127 -0.060926 -2.144628 13 1 0 0.994089 -0.134697 1.662143 14 1 0 -1.122651 -0.066686 2.905300 15 1 0 -3.284681 -0.010004 1.694948 16 1 0 -3.305370 -0.011163 -0.784852 17 1 0 3.468669 1.206045 0.140202 18 5 0 2.701542 1.308110 -0.780401 19 1 0 1.750319 1.969989 -0.485596 20 1 0 3.157306 1.463407 -1.872441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389630 0.000000 3 C 2.406586 1.393778 0.000000 4 C 2.782451 2.412162 1.386722 0.000000 5 C 2.425097 2.801365 2.419250 1.399742 0.000000 6 C 1.390095 2.406829 2.773949 2.406234 1.398100 7 H 2.145795 3.388004 3.858309 3.389501 2.148995 8 C 3.754063 4.272580 3.787279 2.524192 1.472570 9 C 4.924488 5.213519 4.438343 3.065439 2.529586 10 H 5.820058 6.224030 5.504756 4.138861 3.487115 11 H 5.141004 5.149695 4.155649 2.832324 2.806797 12 H 4.005220 4.812849 4.585134 3.446543 2.167784 13 H 3.865257 3.389132 2.138335 1.083052 2.156394 14 H 3.388939 2.150577 1.083442 2.141284 3.398165 15 H 2.149361 1.083349 2.152023 3.392888 3.884710 16 H 1.083347 2.149368 3.391175 3.865785 3.403160 17 H 5.979149 6.038889 5.069571 3.791479 3.688094 18 B 5.271371 5.575083 4.841386 3.558376 3.051943 19 H 4.588550 4.852987 4.227125 3.136939 2.706961 20 H 5.950998 6.460103 5.871800 4.592577 3.832467 6 7 8 9 10 6 C 0.000000 7 H 1.084384 0.000000 8 C 2.465651 2.653382 0.000000 9 C 3.729610 3.981022 1.360893 0.000000 10 H 4.545424 4.593418 2.126761 1.079706 0.000000 11 H 4.141656 4.616834 2.131731 1.080831 1.836830 12 H 2.617142 2.344603 1.084174 2.098905 2.421971 13 H 3.392177 4.290313 2.760306 2.809669 3.863785 14 H 3.857326 4.941655 4.662363 5.111787 6.183872 15 H 3.390180 4.284142 5.355825 6.278597 7.295335 16 H 2.145710 2.467092 4.610581 5.847290 6.673672 17 H 4.933402 5.289397 2.877832 2.247419 2.605828 18 B 4.113903 4.306496 2.105002 1.987010 2.374819 19 H 3.596178 3.893340 2.320221 2.744922 3.385642 20 H 4.683168 4.603750 2.638511 2.540834 2.446173 11 12 13 14 15 11 H 0.000000 12 H 3.068203 0.000000 13 H 2.265180 3.811192 0.000000 14 H 4.636089 5.542745 2.455739 0.000000 15 H 6.158395 5.875291 4.280712 2.478414 0.000000 16 H 6.145310 4.670118 4.948574 4.287722 2.479886 17 H 2.352822 3.485083 3.199600 5.508705 7.035890 18 B 2.569787 2.470865 3.311058 5.486247 6.610570 19 H 3.208527 2.687559 3.100705 4.888781 5.833213 20 H 3.362736 2.525553 4.441478 6.594393 7.509754 16 17 18 19 20 16 H 0.000000 17 H 6.944417 0.000000 18 B 6.150080 1.202669 0.000000 19 H 5.438245 1.981909 1.195750 0.000000 20 H 6.717394 2.052783 1.193478 2.039504 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8222722 1.0423135 0.9166271 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.5505833718 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.48D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000054 0.000027 -0.000011 Rot= 1.000000 0.000046 0.000022 -0.000019 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373068137 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18550982D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.42D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.44D-02 4.44D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.67D-04 3.67D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 9.47D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.33D-09 4.11D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.70D-12 2.24D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.70D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 343 with 63 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 0.000013432 0.000120576 0.000023988 2 6 0.000026036 0.000028477 0.000026034 3 6 0.000026972 -0.000108722 0.000011663 4 6 0.000018901 -0.000144548 -0.000004306 5 6 0.000005999 -0.000031223 -0.000004313 6 6 0.000002413 0.000087291 0.000009772 7 1 -0.000000599 0.000013869 0.000000940 8 6 0.000015744 -0.000008669 0.000001399 9 6 0.000031634 0.000071212 0.000078413 10 1 0.000002697 -0.000003092 0.000011178 11 1 -0.000001016 0.000013821 0.000009185 12 1 0.000001719 -0.000009296 -0.000001009 13 1 0.000001412 -0.000023192 -0.000000877 14 1 0.000003255 -0.000016639 0.000000974 15 1 0.000002747 0.000004297 0.000003016 16 1 0.000000911 0.000018139 0.000003081 17 1 -0.000148690 0.000080616 0.000080371 18 5 -0.000075103 -0.000028934 -0.000110517 19 1 -0.000037773 -0.000009217 -0.000186040 20 1 0.000109308 -0.000054767 0.000047050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186040 RMS 0.000055024 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000095( 1) 3 C 2 -0.000072( 2) 1 -0.000319( 20) 4 C 3 -0.000129( 3) 2 -0.000536( 21) 1 0.000736( 38) 0 5 C 4 -0.000034( 4) 3 -0.000410( 22) 2 0.000570( 39) 0 6 C 1 0.000085( 5) 2 0.000117( 23) 3 0.000458( 40) 0 7 H 6 -0.000001( 6) 1 -0.000001( 24) 2 0.000025( 41) 0 8 C 5 -0.000065( 7) 6 0.000292( 25) 1 -0.000135( 42) 0 9 C 8 -0.000104( 8) 5 -0.000484( 26) 6 -0.000565( 43) 0 10 H 9 -0.000004( 9) 8 0.000022( 27) 5 -0.000005( 44) 0 11 H 9 0.000004( 10) 8 -0.000012( 28) 5 -0.000026( 45) 0 12 H 8 0.000001( 11) 5 0.000004( 29) 6 -0.000017( 46) 0 13 H 4 0.000000( 12) 5 -0.000003( 30) 6 -0.000041( 47) 0 14 H 3 0.000001( 13) 4 -0.000007( 31) 5 -0.000030( 48) 0 15 H 2 -0.000001( 14) 1 0.000008( 32) 6 -0.000008( 49) 0 16 H 1 -0.000002( 15) 2 -0.000005( 33) 3 0.000032( 50) 0 17 H 9 -0.000008( 16) 2 -0.000613( 34) 3 -0.000009( 51) 0 18 B 8 -0.000105( 17) 2 0.000620( 35) 3 -0.000277( 52) 0 19 H 18 -0.000125( 18) 1 -0.000219( 36) 2 -0.000388( 53) 0 20 H 18 -0.000033( 19) 19 0.000160( 37) 1 0.000196( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000735727 RMS 0.000254277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt289 Step number 1 out of a maximum of 20 Point Number: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 3.13164 # OF POINTS ALONG THE PATH = 289 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365193 -0.044276 -0.247397 2 6 0 -2.353544 -0.044633 1.142195 3 6 0 -1.137409 -0.080867 1.822109 4 6 0 0.057069 -0.127813 1.119224 5 6 0 0.058047 -0.132953 -0.280505 6 6 0 -1.167252 -0.079601 -0.951691 7 1 0 -1.179970 -0.070612 -2.035963 8 6 0 1.290834 -0.225086 -1.080677 9 6 0 2.503855 -0.664152 -0.647096 10 1 0 3.281674 -0.923373 -1.349608 11 1 0 2.650243 -0.986551 0.374075 12 1 0 1.162249 -0.061566 -2.144718 13 1 0 0.994198 -0.136244 1.662095 14 1 0 -1.122432 -0.067803 2.905368 15 1 0 -3.284496 -0.009726 1.695146 16 1 0 -3.305309 -0.009943 -0.784652 17 1 0 3.459815 1.211200 0.146803 18 5 0 2.701035 1.307859 -0.781144 19 1 0 1.746525 1.970155 -0.497528 20 1 0 3.164878 1.459853 -1.870251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389641 0.000000 3 C 2.406584 1.393764 0.000000 4 C 2.782442 2.412157 1.386734 0.000000 5 C 2.425087 2.801365 2.419260 1.399740 0.000000 6 C 1.390087 2.406838 2.773961 2.406237 1.398103 7 H 2.145791 3.388015 3.858321 3.389505 2.149000 8 C 3.754142 4.272612 3.787260 2.524125 1.472592 9 C 4.924595 5.213414 4.438018 3.065014 2.529534 10 H 5.820205 6.223901 5.504353 4.138372 3.487050 11 H 5.140886 5.149282 4.154923 2.831472 2.806526 12 H 4.005368 4.812991 4.585250 3.446611 2.167867 13 H 3.865246 3.389109 2.138322 1.083047 2.156406 14 H 3.388943 2.150570 1.083441 2.141292 3.398171 15 H 2.149368 1.083349 2.152013 3.392887 3.884710 16 H 1.083347 2.149372 3.391169 3.865776 3.403153 17 H 5.971795 6.030179 5.060688 3.783813 3.682577 18 B 5.270656 5.574696 4.841399 3.558526 3.051551 19 H 4.585490 4.853722 4.231369 3.141594 2.705757 20 H 5.956319 6.464618 5.875118 4.595228 3.836238 6 7 8 9 10 6 C 0.000000 7 H 1.084384 0.000000 8 C 2.465763 2.653546 0.000000 9 C 3.729813 3.981433 1.360953 0.000000 10 H 4.545682 4.593969 2.126822 1.079685 0.000000 11 H 4.141676 4.617116 2.131696 1.080814 1.836785 12 H 2.617291 2.344759 1.084184 2.099022 2.422163 13 H 3.392190 4.290332 2.760197 2.808935 3.862961 14 H 3.857338 4.941667 4.662311 5.111320 6.183281 15 H 3.390184 4.284146 5.355858 6.278485 7.295194 16 H 2.145703 2.467088 4.610688 5.847504 6.673969 17 H 4.927738 5.285368 2.876474 2.249685 2.612926 18 B 4.113122 4.305456 2.104354 1.986373 2.374592 19 H 3.591358 3.885342 2.316635 2.745085 3.384557 20 H 4.688392 4.609499 2.640925 2.538594 2.442227 11 12 13 14 15 11 H 0.000000 12 H 3.068231 0.000000 13 H 2.263737 3.811252 0.000000 14 H 4.635151 5.542849 2.455715 0.000000 15 H 6.157966 5.875438 4.280691 2.478413 0.000000 16 H 6.145325 4.670280 4.948564 4.287721 2.479885 17 H 2.353120 3.485658 3.192332 5.499320 7.026646 18 B 2.569325 2.470328 3.311819 5.486503 6.610190 19 H 3.212244 2.680019 3.109161 4.895292 5.834287 20 H 3.359574 2.529935 4.442617 6.597067 7.514395 16 17 18 19 20 16 H 0.000000 17 H 6.937269 0.000000 18 B 6.149209 1.202571 0.000000 19 H 5.433622 1.981549 1.195894 0.000000 20 H 6.723253 2.053612 1.193485 2.038750 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8225264 1.0424284 0.9167103 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.5628612951 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.48D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000055 0.000027 -0.000011 Rot= 1.000000 0.000046 0.000022 -0.000019 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373080019 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18376134D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.42D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.44D-02 4.44D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.66D-04 3.66D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 9.27D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.33D-09 4.09D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.70D-12 2.23D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.67D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 343 with 63 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 0.000014658 0.000119521 0.000022370 2 6 0.000026368 0.000027104 0.000024290 3 6 0.000026996 -0.000105958 0.000010745 4 6 0.000019366 -0.000139081 -0.000004347 5 6 0.000007256 -0.000028819 -0.000004268 6 6 0.000004215 0.000088064 0.000008999 7 1 -0.000000377 0.000013837 0.000000879 8 6 0.000016133 -0.000012112 0.000001190 9 6 0.000033552 0.000070427 0.000077722 10 1 0.000002538 -0.000003653 0.000010964 11 1 -0.000000527 0.000014196 0.000009203 12 1 0.000001525 -0.000010498 -0.000001087 13 1 0.000001419 -0.000022459 -0.000000839 14 1 0.000003186 -0.000016331 0.000000889 15 1 0.000002737 0.000003953 0.000002822 16 1 0.000001045 0.000017888 0.000002896 17 1 -0.000144673 0.000078130 0.000074451 18 5 -0.000082993 -0.000031583 -0.000104934 19 1 -0.000035323 -0.000010899 -0.000178518 20 1 0.000102899 -0.000051726 0.000046570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178518 RMS 0.000053563 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000089( 1) 3 C 2 -0.000072( 2) 1 -0.000323( 20) 4 C 3 -0.000129( 3) 2 -0.000536( 21) 1 0.000711( 38) 0 5 C 4 -0.000034( 4) 3 -0.000410( 22) 2 0.000550( 39) 0 6 C 1 0.000081( 5) 2 0.000107( 23) 3 0.000458( 40) 0 7 H 6 -0.000001( 6) 1 -0.000001( 24) 2 0.000025( 41) 0 8 C 5 -0.000071( 7) 6 0.000273( 25) 1 -0.000147( 42) 0 9 C 8 -0.000099( 8) 5 -0.000462( 26) 6 -0.000551( 43) 0 10 H 9 -0.000004( 9) 8 0.000022( 27) 5 -0.000005( 44) 0 11 H 9 0.000004( 10) 8 -0.000011( 28) 5 -0.000027( 45) 0 12 H 8 0.000001( 11) 5 0.000004( 29) 6 -0.000019( 46) 0 13 H 4 0.000000( 12) 5 -0.000003( 30) 6 -0.000040( 47) 0 14 H 3 0.000001( 13) 4 -0.000006( 31) 5 -0.000029( 48) 0 15 H 2 -0.000001( 14) 1 0.000008( 32) 6 -0.000007( 49) 0 16 H 1 -0.000002( 15) 2 -0.000004( 33) 3 0.000032( 50) 0 17 H 9 -0.000009( 16) 2 -0.000591( 34) 3 -0.000018( 51) 0 18 B 8 -0.000112( 17) 2 0.000571( 35) 3 -0.000269( 52) 0 19 H 18 -0.000122( 18) 1 -0.000210( 36) 2 -0.000365( 53) 0 20 H 18 -0.000034( 19) 19 0.000150( 37) 1 0.000186( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000710617 RMS 0.000246087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt290 Step number 1 out of a maximum of 20 Point Number: 81 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 3.17078 # OF POINTS ALONG THE PATH = 290 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365103 -0.043572 -0.247269 2 6 0 -2.353387 -0.044476 1.142334 3 6 0 -1.137249 -0.081486 1.822170 4 6 0 0.057184 -0.128621 1.119198 5 6 0 0.058092 -0.133118 -0.280531 6 6 0 -1.167221 -0.079079 -0.951640 7 1 0 -1.179990 -0.069640 -2.035908 8 6 0 1.290936 -0.225172 -1.080665 9 6 0 2.504052 -0.663738 -0.646639 10 1 0 3.281884 -0.923617 -1.348861 11 1 0 2.650223 -0.985541 0.374732 12 1 0 1.162361 -0.062311 -2.144818 13 1 0 0.994312 -0.137804 1.662048 14 1 0 -1.122209 -0.068943 2.905434 15 1 0 -3.284304 -0.009457 1.695338 16 1 0 -3.305236 -0.008691 -0.784458 17 1 0 3.450872 1.216399 0.153269 18 5 0 2.700460 1.307583 -0.781883 19 1 0 1.742750 1.970210 -0.509433 20 1 0 3.172316 1.456362 -1.867995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389652 0.000000 3 C 2.406583 1.393751 0.000000 4 C 2.782434 2.412151 1.386745 0.000000 5 C 2.425077 2.801363 2.419268 1.399737 0.000000 6 C 1.390079 2.406847 2.773973 2.406240 1.398106 7 H 2.145787 3.388025 3.858333 3.389509 2.149006 8 C 3.754218 4.272642 3.787239 2.524057 1.472614 9 C 4.924710 5.213312 4.437692 3.064587 2.529488 10 H 5.820347 6.223763 5.503940 4.137877 3.486983 11 H 5.140787 5.148877 4.154195 2.830617 2.806267 12 H 4.005502 4.813125 4.585365 3.446682 2.167946 13 H 3.865235 3.389086 2.138308 1.083042 2.156419 14 H 3.388948 2.150563 1.083441 2.141300 3.398176 15 H 2.149375 1.083349 2.152003 3.392886 3.884709 16 H 1.083346 2.149377 3.391162 3.865768 3.403146 17 H 5.964354 6.021419 5.051791 3.776138 3.677000 18 B 5.269854 5.574230 4.841344 3.558609 3.051078 19 H 4.582412 4.854445 4.235590 3.146214 2.704525 20 H 5.961507 6.469002 5.878320 4.597775 3.839906 6 7 8 9 10 6 C 0.000000 7 H 1.084384 0.000000 8 C 2.465873 2.653706 0.000000 9 C 3.730026 3.981857 1.361017 0.000000 10 H 4.545939 4.594522 2.126882 1.079664 0.000000 11 H 4.141717 4.617423 2.131667 1.080797 1.836737 12 H 2.617424 2.344894 1.084194 2.099140 2.422348 13 H 3.392202 4.290351 2.760089 2.808194 3.862131 14 H 3.857350 4.941679 4.662259 5.110848 6.182679 15 H 3.390188 4.284151 5.355889 6.278375 7.295043 16 H 2.145696 2.467085 4.610792 5.847727 6.674263 17 H 4.921978 5.281219 2.875073 2.251941 2.620042 18 B 4.112251 4.304325 2.103656 1.985693 2.374400 19 H 3.586511 3.877309 2.313038 2.745194 3.383460 20 H 4.693492 4.615132 2.643300 2.536357 2.438401 11 12 13 14 15 11 H 0.000000 12 H 3.068260 0.000000 13 H 2.262273 3.811321 0.000000 14 H 4.634204 5.542955 2.455690 0.000000 15 H 6.157544 5.875578 4.280670 2.478412 0.000000 16 H 6.145360 4.670426 4.948553 4.287720 2.479884 17 H 2.353428 3.486199 3.185116 5.489953 7.017356 18 B 2.568794 2.469808 3.312534 5.486704 6.609736 19 H 3.215855 2.672541 3.117565 4.901780 5.835354 20 H 3.356381 2.534347 4.443677 6.599630 7.518903 16 17 18 19 20 16 H 0.000000 17 H 6.930020 0.000000 18 B 6.148249 1.202474 0.000000 19 H 5.428982 1.981183 1.196040 0.000000 20 H 6.728975 2.054430 1.193491 2.037986 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8227930 1.0425576 0.9168035 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.5762562532 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.48D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000056 0.000026 -0.000011 Rot= 1.000000 0.000047 0.000022 -0.000019 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373091436 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.18160584D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.42D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.43D-02 4.44D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.66D-04 3.65D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.02D-06 9.22D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.34D-09 4.08D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.70D-12 2.21D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.64D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 343 with 63 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 0.000015732 0.000118405 0.000020800 2 6 0.000026552 0.000026175 0.000022598 3 6 0.000026858 -0.000103078 0.000009884 4 6 0.000019674 -0.000134095 -0.000004307 5 6 0.000008371 -0.000026977 -0.000004148 6 6 0.000005860 0.000088292 0.000008295 7 1 -0.000000168 0.000013745 0.000000823 8 6 0.000016407 -0.000015512 0.000001046 9 6 0.000035376 0.000069623 0.000076672 10 1 0.000002395 -0.000004109 0.000010709 11 1 -0.000000037 0.000014501 0.000009167 12 1 0.000001333 -0.000011579 -0.000001138 13 1 0.000001411 -0.000021787 -0.000000788 14 1 0.000003103 -0.000015990 0.000000808 15 1 0.000002716 0.000003695 0.000002632 16 1 0.000001167 0.000017641 0.000002715 17 1 -0.000140556 0.000075625 0.000068746 18 5 -0.000089929 -0.000033426 -0.000099416 19 1 -0.000032956 -0.000012419 -0.000171084 20 1 0.000096690 -0.000048731 0.000045986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171084 RMS 0.000052141 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000084( 1) 3 C 2 -0.000072( 2) 1 -0.000326( 20) 4 C 3 -0.000128( 3) 2 -0.000533( 21) 1 0.000684( 38) 0 5 C 4 -0.000034( 4) 3 -0.000408( 22) 2 0.000531( 39) 0 6 C 1 0.000078( 5) 2 0.000097( 23) 3 0.000455( 40) 0 7 H 6 -0.000001( 6) 1 -0.000000( 24) 2 0.000024( 41) 0 8 C 5 -0.000077( 7) 6 0.000255( 25) 1 -0.000155( 42) 0 9 C 8 -0.000095( 8) 5 -0.000440( 26) 6 -0.000537( 43) 0 10 H 9 -0.000004( 9) 8 0.000021( 27) 5 -0.000006( 44) 0 11 H 9 0.000004( 10) 8 -0.000011( 28) 5 -0.000028( 45) 0 12 H 8 0.000001( 11) 5 0.000004( 29) 6 -0.000021( 46) 0 13 H 4 0.000000( 12) 5 -0.000003( 30) 6 -0.000039( 47) 0 14 H 3 0.000001( 13) 4 -0.000006( 31) 5 -0.000029( 48) 0 15 H 2 -0.000001( 14) 1 0.000007( 32) 6 -0.000007( 49) 0 16 H 1 -0.000002( 15) 2 -0.000004( 33) 3 0.000031( 50) 0 17 H 9 -0.000009( 16) 2 -0.000568( 34) 3 -0.000026( 51) 0 18 B 8 -0.000118( 17) 2 0.000524( 35) 3 -0.000261( 52) 0 19 H 18 -0.000118( 18) 1 -0.000202( 36) 2 -0.000343( 53) 0 20 H 18 -0.000034( 19) 19 0.000139( 37) 1 0.000176( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000684441 RMS 0.000237757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt291 Step number 1 out of a maximum of 20 Point Number: 82 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 3.20992 # OF POINTS ALONG THE PATH = 291 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365003 -0.042846 -0.247145 2 6 0 -2.353224 -0.044316 1.142468 3 6 0 -1.137083 -0.082112 1.822229 4 6 0 0.057305 -0.129433 1.119172 5 6 0 0.058147 -0.133280 -0.280556 6 6 0 -1.167180 -0.078535 -0.951590 7 1 0 -1.179997 -0.068637 -2.035854 8 6 0 1.291044 -0.225283 -1.080652 9 6 0 2.504267 -0.663312 -0.646171 10 1 0 3.282093 -0.923902 -1.348104 11 1 0 2.650238 -0.984469 0.375414 12 1 0 1.162465 -0.063162 -2.144927 13 1 0 0.994430 -0.139382 1.662002 14 1 0 -1.121983 -0.070104 2.905497 15 1 0 -3.284105 -0.009193 1.695524 16 1 0 -3.305152 -0.007404 -0.784269 17 1 0 3.441845 1.221640 0.159600 18 5 0 2.699818 1.307287 -0.782616 19 1 0 1.738995 1.970156 -0.521308 20 1 0 3.179618 1.452937 -1.865675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389663 0.000000 3 C 2.406582 1.393737 0.000000 4 C 2.782426 2.412144 1.386756 0.000000 5 C 2.425067 2.801361 2.419277 1.399734 0.000000 6 C 1.390071 2.406855 2.773985 2.406244 1.398109 7 H 2.145783 3.388035 3.858345 3.389513 2.149011 8 C 3.754291 4.272670 3.787218 2.523990 1.472635 9 C 4.924834 5.213215 4.437367 3.064162 2.529449 10 H 5.820486 6.223618 5.503520 4.137377 3.486914 11 H 5.140708 5.148485 4.153471 2.829764 2.806022 12 H 4.005623 4.813251 4.585478 3.446754 2.168020 13 H 3.865224 3.389062 2.138294 1.083036 2.156432 14 H 3.388952 2.150557 1.083440 2.141308 3.398181 15 H 2.149382 1.083349 2.151994 3.392884 3.884706 16 H 1.083346 2.149382 3.391156 3.865760 3.403138 17 H 5.956832 6.012612 5.042885 3.768460 3.671370 18 B 5.268966 5.573690 4.841225 3.558628 3.050529 19 H 4.579316 4.855152 4.239787 3.150798 2.703267 20 H 5.966559 6.473255 5.881404 4.600222 3.843471 6 7 8 9 10 6 C 0.000000 7 H 1.084384 0.000000 8 C 2.465980 2.653864 0.000000 9 C 3.730250 3.982293 1.361085 0.000000 10 H 4.546196 4.595076 2.126940 1.079643 0.000000 11 H 4.141779 4.617755 2.131643 1.080780 1.836688 12 H 2.617543 2.345006 1.084203 2.099258 2.422524 13 H 3.392215 4.290370 2.759984 2.807450 3.861297 14 H 3.857361 4.941692 4.662207 5.110375 6.182069 15 H 3.390191 4.284155 5.355917 6.278270 7.294884 16 H 2.145689 2.467083 4.610893 5.847960 6.674554 17 H 4.916127 5.276955 2.873631 2.254188 2.627173 18 B 4.111293 4.303108 2.102913 1.984973 2.374241 19 H 3.581638 3.869242 2.309433 2.745248 3.382354 20 H 4.698469 4.620648 2.645637 2.534127 2.434696 11 12 13 14 15 11 H 0.000000 12 H 3.068289 0.000000 13 H 2.260793 3.811398 0.000000 14 H 4.633254 5.543062 2.455664 0.000000 15 H 6.157133 5.875710 4.280647 2.478411 0.000000 16 H 6.145421 4.670557 4.948542 4.287719 2.479883 17 H 2.353749 3.486708 3.177961 5.480610 7.008026 18 B 2.568197 2.469307 3.313209 5.486852 6.609209 19 H 3.219361 2.665128 3.125919 4.908243 5.836412 20 H 3.353159 2.538788 4.444663 6.602084 7.523276 16 17 18 19 20 16 H 0.000000 17 H 6.922674 0.000000 18 B 6.147202 1.202376 0.000000 19 H 5.424326 1.980811 1.196186 0.000000 20 H 6.734558 2.055237 1.193499 2.037212 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8230686 1.0427005 0.9169062 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.5906927691 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.48D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000057 0.000025 -0.000012 Rot= 1.000000 0.000047 0.000022 -0.000019 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373102400 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17893994D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.42D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.43D-02 4.44D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.65D-04 3.64D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 9.26D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.34D-09 4.07D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.70D-12 2.20D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.60D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 343 with 63 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 0.000016666 0.000117228 0.000019283 2 6 0.000026592 0.000025658 0.000020963 3 6 0.000026559 -0.000100109 0.000009089 4 6 0.000019829 -0.000129582 -0.000004177 5 6 0.000009353 -0.000025649 -0.000003942 6 6 0.000007362 0.000088014 0.000007667 7 1 0.000000029 0.000013596 0.000000773 8 6 0.000016580 -0.000018828 0.000000970 9 6 0.000037103 0.000068808 0.000075292 10 1 0.000002269 -0.000004467 0.000010417 11 1 0.000000451 0.000014740 0.000009082 12 1 0.000001145 -0.000012540 -0.000001164 13 1 0.000001389 -0.000021174 -0.000000726 14 1 0.000003006 -0.000015621 0.000000733 15 1 0.000002685 0.000003518 0.000002446 16 1 0.000001278 0.000017398 0.000002537 17 1 -0.000136383 0.000073122 0.000063278 18 5 -0.000095949 -0.000034532 -0.000094036 19 1 -0.000030680 -0.000013779 -0.000163793 20 1 0.000090713 -0.000045804 0.000045308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163793 RMS 0.000050759 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000078( 1) 3 C 2 -0.000071( 2) 1 -0.000328( 20) 4 C 3 -0.000125( 3) 2 -0.000527( 21) 1 0.000657( 38) 0 5 C 4 -0.000032( 4) 3 -0.000403( 22) 2 0.000511( 39) 0 6 C 1 0.000073( 5) 2 0.000086( 23) 3 0.000450( 40) 0 7 H 6 -0.000001( 6) 1 -0.000000( 24) 2 0.000024( 41) 0 8 C 5 -0.000081( 7) 6 0.000236( 25) 1 -0.000161( 42) 0 9 C 8 -0.000090( 8) 5 -0.000417( 26) 6 -0.000522( 43) 0 10 H 9 -0.000004( 9) 8 0.000021( 27) 5 -0.000007( 44) 0 11 H 9 0.000004( 10) 8 -0.000010( 28) 5 -0.000029( 45) 0 12 H 8 0.000001( 11) 5 0.000003( 29) 6 -0.000023( 46) 0 13 H 4 0.000000( 12) 5 -0.000002( 30) 6 -0.000038( 47) 0 14 H 3 0.000001( 13) 4 -0.000006( 31) 5 -0.000028( 48) 0 15 H 2 -0.000001( 14) 1 0.000007( 32) 6 -0.000006( 49) 0 16 H 1 -0.000002( 15) 2 -0.000003( 33) 3 0.000031( 50) 0 17 H 9 -0.000010( 16) 2 -0.000546( 34) 3 -0.000034( 51) 0 18 B 8 -0.000122( 17) 2 0.000478( 35) 3 -0.000253( 52) 0 19 H 18 -0.000114( 18) 1 -0.000193( 36) 2 -0.000322( 53) 0 20 H 18 -0.000033( 19) 19 0.000130( 37) 1 0.000166( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000657473 RMS 0.000229351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt292 Step number 1 out of a maximum of 20 Point Number: 83 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 3.24907 # OF POINTS ALONG THE PATH = 292 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364893 -0.042097 -0.247025 2 6 0 -2.353055 -0.044152 1.142597 3 6 0 -1.136913 -0.082746 1.822285 4 6 0 0.057432 -0.130251 1.119145 5 6 0 0.058209 -0.133441 -0.280581 6 6 0 -1.167127 -0.077972 -0.951542 7 1 0 -1.179989 -0.067604 -2.035801 8 6 0 1.291158 -0.225420 -1.080640 9 6 0 2.504503 -0.662873 -0.645694 10 1 0 3.282302 -0.924223 -1.347340 11 1 0 2.650291 -0.983337 0.376117 12 1 0 1.162558 -0.064116 -2.145045 13 1 0 0.994551 -0.140980 1.661959 14 1 0 -1.121756 -0.071284 2.905558 15 1 0 -3.283902 -0.008928 1.695704 16 1 0 -3.305057 -0.006083 -0.784086 17 1 0 3.432741 1.226921 0.165792 18 5 0 2.699112 1.306972 -0.783342 19 1 0 1.735259 1.969997 -0.533148 20 1 0 3.186781 1.449584 -1.863296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389674 0.000000 3 C 2.406582 1.393724 0.000000 4 C 2.782418 2.412137 1.386766 0.000000 5 C 2.425056 2.801357 2.419284 1.399731 0.000000 6 C 1.390063 2.406862 2.773996 2.406247 1.398111 7 H 2.145779 3.388044 3.858356 3.389516 2.149015 8 C 3.754361 4.272695 3.787196 2.523924 1.472656 9 C 4.924969 5.213124 4.437045 3.063740 2.529418 10 H 5.820623 6.223468 5.503096 4.136875 3.486844 11 H 5.140653 5.148109 4.152756 2.828916 2.805791 12 H 4.005730 4.813368 4.585588 3.446827 2.168090 13 H 3.865212 3.389038 2.138278 1.083030 2.156445 14 H 3.388956 2.150550 1.083439 2.141315 3.398185 15 H 2.149389 1.083349 2.151984 3.392882 3.884703 16 H 1.083346 2.149387 3.391150 3.865752 3.403130 17 H 5.949234 6.003766 5.033977 3.760786 3.665692 18 B 5.267995 5.573075 4.841043 3.558588 3.049906 19 H 4.576203 4.855844 4.243958 3.155347 2.701988 20 H 5.971476 6.477377 5.884375 4.602571 3.846936 6 7 8 9 10 6 C 0.000000 7 H 1.084385 0.000000 8 C 2.466084 2.654017 0.000000 9 C 3.730485 3.982741 1.361158 0.000000 10 H 4.546451 4.595630 2.126996 1.079622 0.000000 11 H 4.141866 4.618112 2.131625 1.080763 1.836637 12 H 2.617646 2.345095 1.084212 2.099376 2.422691 13 H 3.392228 4.290389 2.759883 2.806704 3.860460 14 H 3.857373 4.941703 4.662154 5.109903 6.181454 15 H 3.390194 4.284159 5.355943 6.278170 7.294718 16 H 2.145682 2.467081 4.610991 5.848206 6.674843 17 H 4.910190 5.272579 2.872153 2.256426 2.634316 18 B 4.110252 4.301806 2.102129 1.984215 2.374118 19 H 3.576741 3.861147 2.305825 2.745252 3.381236 20 H 4.703322 4.626046 2.647938 2.531903 2.431110 11 12 13 14 15 11 H 0.000000 12 H 3.068318 0.000000 13 H 2.259298 3.811484 0.000000 14 H 4.632305 5.543169 2.455636 0.000000 15 H 6.156739 5.875832 4.280624 2.478409 0.000000 16 H 6.145508 4.670670 4.948531 4.287718 2.479882 17 H 2.354082 3.487187 3.170873 5.471297 6.998660 18 B 2.567537 2.468829 3.313848 5.486948 6.608609 19 H 3.222767 2.657783 3.134225 4.914677 5.837456 20 H 3.349910 2.543256 4.445580 6.604429 7.527514 16 17 18 19 20 16 H 0.000000 17 H 6.915236 0.000000 18 B 6.146068 1.202279 0.000000 19 H 5.419653 1.980435 1.196333 0.000000 20 H 6.740001 2.056033 1.193507 2.036428 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8233499 1.0428561 0.9170180 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.6060893656 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.48D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000058 0.000025 -0.000013 Rot= 1.000000 0.000047 0.000022 -0.000020 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373112923 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17568542D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.42D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.42D-02 4.44D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.65D-04 3.63D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 9.29D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.35D-09 4.05D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.70D-12 2.18D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.56D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 343 with 63 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 0.000017469 0.000115990 0.000017825 2 6 0.000026499 0.000025517 0.000019392 3 6 0.000026108 -0.000097077 0.000008367 4 6 0.000019841 -0.000125521 -0.000003951 5 6 0.000010213 -0.000024787 -0.000003647 6 6 0.000008730 0.000087273 0.000007123 7 1 0.000000215 0.000013397 0.000000730 8 6 0.000016659 -0.000022032 0.000000957 9 6 0.000038729 0.000067990 0.000073616 10 1 0.000002157 -0.000004736 0.000010092 11 1 0.000000935 0.000014920 0.000008951 12 1 0.000000960 -0.000013384 -0.000001166 13 1 0.000001354 -0.000020615 -0.000000657 14 1 0.000002897 -0.000015229 0.000000665 15 1 0.000002643 0.000003416 0.000002264 16 1 0.000001380 0.000017157 0.000002362 17 1 -0.000132197 0.000070641 0.000058068 18 5 -0.000101093 -0.000034974 -0.000088852 19 1 -0.000028500 -0.000014982 -0.000156690 20 1 0.000085000 -0.000042964 0.000044552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156690 RMS 0.000049419 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000073( 1) 3 C 2 -0.000071( 2) 1 -0.000330( 20) 4 C 3 -0.000123( 3) 2 -0.000521( 21) 1 0.000630( 38) 0 5 C 4 -0.000031( 4) 3 -0.000397( 22) 2 0.000492( 39) 0 6 C 1 0.000069( 5) 2 0.000075( 23) 3 0.000443( 40) 0 7 H 6 -0.000001( 6) 1 0.000000( 24) 2 0.000024( 41) 0 8 C 5 -0.000085( 7) 6 0.000217( 25) 1 -0.000165( 42) 0 9 C 8 -0.000086( 8) 5 -0.000393( 26) 6 -0.000507( 43) 0 10 H 9 -0.000003( 9) 8 0.000020( 27) 5 -0.000007( 44) 0 11 H 9 0.000004( 10) 8 -0.000009( 28) 5 -0.000029( 45) 0 12 H 8 0.000001( 11) 5 0.000003( 29) 6 -0.000025( 46) 0 13 H 4 0.000000( 12) 5 -0.000002( 30) 6 -0.000037( 47) 0 14 H 3 0.000001( 13) 4 -0.000006( 31) 5 -0.000027( 48) 0 15 H 2 -0.000001( 14) 1 0.000007( 32) 6 -0.000006( 49) 0 16 H 1 -0.000002( 15) 2 -0.000003( 33) 3 0.000030( 50) 0 17 H 9 -0.000010( 16) 2 -0.000524( 34) 3 -0.000041( 51) 0 18 B 8 -0.000125( 17) 2 0.000435( 35) 3 -0.000247( 52) 0 19 H 18 -0.000111( 18) 1 -0.000185( 36) 2 -0.000302( 53) 0 20 H 18 -0.000033( 19) 19 0.000120( 37) 1 0.000157( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000630019 RMS 0.000220940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt293 Step number 1 out of a maximum of 20 Point Number: 84 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 3.28821 # OF POINTS ALONG THE PATH = 293 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364774 -0.041324 -0.246910 2 6 0 -2.352879 -0.043981 1.142721 3 6 0 -1.136739 -0.083385 1.822339 4 6 0 0.057563 -0.131079 1.119120 5 6 0 0.058280 -0.133605 -0.280605 6 6 0 -1.167064 -0.077391 -0.951496 7 1 0 -1.179966 -0.066546 -2.035750 8 6 0 1.291276 -0.225583 -1.080627 9 6 0 2.504759 -0.662421 -0.645208 10 1 0 3.282512 -0.924576 -1.346572 11 1 0 2.650385 -0.982144 0.376839 12 1 0 1.162639 -0.065173 -2.145170 13 1 0 0.994675 -0.142604 1.661919 14 1 0 -1.121528 -0.072482 2.905616 15 1 0 -3.283693 -0.008658 1.695877 16 1 0 -3.304950 -0.004724 -0.783909 17 1 0 3.423564 1.232240 0.171845 18 5 0 2.698342 1.306643 -0.784063 19 1 0 1.731543 1.969733 -0.544948 20 1 0 3.193804 1.446306 -1.860859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389685 0.000000 3 C 2.406581 1.393711 0.000000 4 C 2.782411 2.412130 1.386776 0.000000 5 C 2.425045 2.801353 2.419290 1.399727 0.000000 6 C 1.390054 2.406869 2.774007 2.406251 1.398114 7 H 2.145775 3.388054 3.858367 3.389520 2.149019 8 C 3.754428 4.272718 3.787173 2.523859 1.472675 9 C 4.925114 5.213041 4.436730 3.063322 2.529395 10 H 5.820758 6.223315 5.502670 4.136372 3.486774 11 H 5.140625 5.147754 4.152053 2.828077 2.805577 12 H 4.005821 4.813475 4.585695 3.446900 2.168154 13 H 3.865201 3.389013 2.138262 1.083024 2.156459 14 H 3.388961 2.150543 1.083439 2.141321 3.398189 15 H 2.149396 1.083349 2.151974 3.392879 3.884698 16 H 1.083346 2.149392 3.391144 3.865744 3.403122 17 H 5.941564 5.994884 5.025073 3.753123 3.659971 18 B 5.266944 5.572389 4.840801 3.558492 3.049216 19 H 4.573072 4.856519 4.248104 3.159864 2.700689 20 H 5.976258 6.481368 5.887232 4.604826 3.850303 6 7 8 9 10 6 C 0.000000 7 H 1.084385 0.000000 8 C 2.466185 2.654165 0.000000 9 C 3.730731 3.983199 1.361234 0.000000 10 H 4.546706 4.596183 2.127050 1.079600 0.000000 11 H 4.141977 4.618495 2.131612 1.080745 1.836585 12 H 2.617733 2.345160 1.084219 2.099494 2.422848 13 H 3.392242 4.290408 2.759785 2.805958 3.859624 14 H 3.857384 4.941715 4.662101 5.109436 6.180836 15 H 3.390196 4.284163 5.355966 6.278078 7.294550 16 H 2.145675 2.467080 4.611086 5.848463 6.675131 17 H 4.904172 5.268094 2.870643 2.258655 2.641466 18 B 4.109130 4.300424 2.101310 1.983424 2.374029 19 H 3.571823 3.853026 2.302216 2.745205 3.380108 20 H 4.708053 4.631325 2.650206 2.529688 2.427642 11 12 13 14 15 11 H 0.000000 12 H 3.068347 0.000000 13 H 2.257795 3.811579 0.000000 14 H 4.631363 5.543276 2.455608 0.000000 15 H 6.156364 5.875943 4.280599 2.478407 0.000000 16 H 6.145625 4.670764 4.948521 4.287717 2.479880 17 H 2.354427 3.487638 3.163862 5.462020 6.989264 18 B 2.566816 2.468375 3.314457 5.486996 6.607940 19 H 3.226073 2.650510 3.142484 4.921082 5.838487 20 H 3.346636 2.547750 4.446433 6.606670 7.531617 16 17 18 19 20 16 H 0.000000 17 H 6.907710 0.000000 18 B 6.144852 1.202182 0.000000 19 H 5.414965 1.980057 1.196480 0.000000 20 H 6.745303 2.056818 1.193515 2.035633 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8236336 1.0430237 0.9171384 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.6223593223 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.48D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000059 0.000025 -0.000013 Rot= 1.000000 0.000047 0.000021 -0.000020 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373123020 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17182324D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.42D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.41D-02 4.44D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.64D-04 3.61D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 9.33D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.35D-09 4.04D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.70D-12 2.17D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.52D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 343 with 63 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 0.000018150 0.000114694 0.000016432 2 6 0.000026283 0.000025706 0.000017894 3 6 0.000025520 -0.000094010 0.000007720 4 6 0.000019725 -0.000121884 -0.000003635 5 6 0.000010958 -0.000024336 -0.000003268 6 6 0.000009970 0.000086115 0.000006662 7 1 0.000000391 0.000013153 0.000000693 8 6 0.000016653 -0.000025100 0.000000995 9 6 0.000040251 0.000067179 0.000071683 10 1 0.000002059 -0.000004926 0.000009739 11 1 0.000001410 0.000015046 0.000008780 12 1 0.000000778 -0.000014118 -0.000001147 13 1 0.000001309 -0.000020105 -0.000000583 14 1 0.000002776 -0.000014818 0.000000602 15 1 0.000002593 0.000003380 0.000002087 16 1 0.000001472 0.000016919 0.000002192 17 1 -0.000128036 0.000068199 0.000053131 18 5 -0.000105413 -0.000034832 -0.000083899 19 1 -0.000026421 -0.000016035 -0.000149813 20 1 0.000079572 -0.000040228 0.000043735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149813 RMS 0.000048122 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000067( 1) 3 C 2 -0.000070( 2) 1 -0.000332( 20) 4 C 3 -0.000119( 3) 2 -0.000512( 21) 1 0.000602( 38) 0 5 C 4 -0.000028( 4) 3 -0.000388( 22) 2 0.000473( 39) 0 6 C 1 0.000064( 5) 2 0.000065( 23) 3 0.000434( 40) 0 7 H 6 -0.000001( 6) 1 0.000001( 24) 2 0.000023( 41) 0 8 C 5 -0.000088( 7) 6 0.000198( 25) 1 -0.000165( 42) 0 9 C 8 -0.000082( 8) 5 -0.000370( 26) 6 -0.000493( 43) 0 10 H 9 -0.000003( 9) 8 0.000020( 27) 5 -0.000008( 44) 0 11 H 9 0.000003( 10) 8 -0.000008( 28) 5 -0.000029( 45) 0 12 H 8 0.000001( 11) 5 0.000003( 29) 6 -0.000026( 46) 0 13 H 4 0.000000( 12) 5 -0.000002( 30) 6 -0.000036( 47) 0 14 H 3 0.000001( 13) 4 -0.000006( 31) 5 -0.000026( 48) 0 15 H 2 -0.000001( 14) 1 0.000006( 32) 6 -0.000006( 49) 0 16 H 1 -0.000002( 15) 2 -0.000002( 33) 3 0.000030( 50) 0 17 H 9 -0.000011( 16) 2 -0.000502( 34) 3 -0.000048( 51) 0 18 B 8 -0.000127( 17) 2 0.000394( 35) 3 -0.000241( 52) 0 19 H 18 -0.000107( 18) 1 -0.000177( 36) 2 -0.000283( 53) 0 20 H 18 -0.000033( 19) 19 0.000111( 37) 1 0.000149( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000602395 RMS 0.000212596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt294 Step number 1 out of a maximum of 20 Point Number: 85 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 3.32735 # OF POINTS ALONG THE PATH = 294 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364645 -0.040529 -0.246800 2 6 0 -2.352697 -0.043800 1.142840 3 6 0 -1.136562 -0.084031 1.822391 4 6 0 0.057699 -0.131917 1.119096 5 6 0 0.058358 -0.133775 -0.280627 6 6 0 -1.166990 -0.076795 -0.951451 7 1 0 -1.179929 -0.065465 -2.035699 8 6 0 1.291399 -0.225774 -1.080612 9 6 0 2.505036 -0.661956 -0.644716 10 1 0 3.282723 -0.924958 -1.345802 11 1 0 2.650522 -0.980893 0.377578 12 1 0 1.162709 -0.066330 -2.145301 13 1 0 0.994799 -0.144255 1.661884 14 1 0 -1.121301 -0.073697 2.905672 15 1 0 -3.283481 -0.008377 1.696043 16 1 0 -3.304832 -0.003327 -0.783739 17 1 0 3.414321 1.237597 0.177758 18 5 0 2.697512 1.306304 -0.784777 19 1 0 1.727848 1.969369 -0.556707 20 1 0 3.200686 1.443106 -1.858369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389696 0.000000 3 C 2.406581 1.393698 0.000000 4 C 2.782404 2.412123 1.386786 0.000000 5 C 2.425033 2.801347 2.419296 1.399724 0.000000 6 C 1.390045 2.406875 2.774018 2.406255 1.398116 7 H 2.145771 3.388062 3.858378 3.389523 2.149023 8 C 3.754493 4.272738 3.787150 2.523794 1.472694 9 C 4.925272 5.212969 4.436423 3.062912 2.529381 10 H 5.820893 6.223162 5.502244 4.135870 3.486703 11 H 5.140626 5.147424 4.151367 2.827250 2.805380 12 H 4.005896 4.813571 4.585797 3.446975 2.168213 13 H 3.865191 3.388987 2.138244 1.083018 2.156474 14 H 3.388965 2.150536 1.083438 2.141328 3.398192 15 H 2.149403 1.083349 2.151964 3.392877 3.884693 16 H 1.083346 2.149397 3.391138 3.865737 3.403114 17 H 5.933827 5.985973 5.016179 3.745477 3.654212 18 B 5.265815 5.571633 4.840503 3.558345 3.048462 19 H 4.569926 4.857176 4.252222 3.164350 2.699375 20 H 5.980906 6.485230 5.889979 4.606990 3.853576 6 7 8 9 10 6 C 0.000000 7 H 1.084385 0.000000 8 C 2.466283 2.654308 0.000000 9 C 3.730988 3.983667 1.361314 0.000000 10 H 4.546960 4.596733 2.127101 1.079579 0.000000 11 H 4.142114 4.618904 2.131605 1.080728 1.836531 12 H 2.617802 2.345201 1.084226 2.099611 2.422994 13 H 3.392256 4.290428 2.759692 2.805215 3.858791 14 H 3.857395 4.941726 4.662050 5.108975 6.180219 15 H 3.390197 4.284167 5.355987 6.277997 7.294380 16 H 2.145668 2.467079 4.611177 5.848733 6.675418 17 H 4.898076 5.263506 2.869103 2.260877 2.648622 18 B 4.107933 4.298965 2.100461 1.982603 2.373974 19 H 3.566888 3.844884 2.298612 2.745112 3.378970 20 H 4.712663 4.636488 2.652441 2.527483 2.424290 11 12 13 14 15 11 H 0.000000 12 H 3.068376 0.000000 13 H 2.256285 3.811683 0.000000 14 H 4.630433 5.543382 2.455579 0.000000 15 H 6.156015 5.876043 4.280573 2.478405 0.000000 16 H 6.145773 4.670840 4.948511 4.287716 2.479879 17 H 2.354786 3.488063 3.156934 5.452786 6.979842 18 B 2.566038 2.467948 3.315041 5.486998 6.607202 19 H 3.229282 2.643309 3.150700 4.927457 5.839501 20 H 3.343339 2.552269 4.447227 6.608808 7.535586 16 17 18 19 20 16 H 0.000000 17 H 6.900100 0.000000 18 B 6.143554 1.202086 0.000000 19 H 5.410262 1.979677 1.196628 0.000000 20 H 6.750464 2.057592 1.193524 2.034829 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8239163 1.0432022 0.9172669 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.6394124202 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.48D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000060 0.000024 -0.000014 Rot= 1.000000 0.000048 0.000021 -0.000020 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373132707 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16742174D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.43D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.40D-02 4.45D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.63D-04 3.60D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 9.37D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.35D-09 4.03D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.71D-12 2.15D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.47D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 343 with 63 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 0.000018717 0.000113343 0.000015113 2 6 0.000025963 0.000026180 0.000016476 3 6 0.000024819 -0.000090929 0.000007147 4 6 0.000019498 -0.000118630 -0.000003243 5 6 0.000011594 -0.000024242 -0.000002821 6 6 0.000011085 0.000084592 0.000006280 7 1 0.000000555 0.000012869 0.000000663 8 6 0.000016569 -0.000028020 0.000001068 9 6 0.000041662 0.000066381 0.000069534 10 1 0.000001972 -0.000005047 0.000009365 11 1 0.000001872 0.000015124 0.000008576 12 1 0.000000602 -0.000014750 -0.000001110 13 1 0.000001256 -0.000019638 -0.000000510 14 1 0.000002646 -0.000014393 0.000000546 15 1 0.000002535 0.000003404 0.000001918 16 1 0.000001556 0.000016683 0.000002028 17 1 -0.000123936 0.000065809 0.000048478 18 5 -0.000108967 -0.000034186 -0.000079189 19 1 -0.000024443 -0.000016944 -0.000143189 20 1 0.000074443 -0.000037606 0.000042872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143189 RMS 0.000046868 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000061( 1) 3 C 2 -0.000069( 2) 1 -0.000333( 20) 4 C 3 -0.000115( 3) 2 -0.000503( 21) 1 0.000575( 38) 0 5 C 4 -0.000026( 4) 3 -0.000379( 22) 2 0.000455( 39) 0 6 C 1 0.000060( 5) 2 0.000054( 23) 3 0.000425( 40) 0 7 H 6 -0.000001( 6) 1 0.000001( 24) 2 0.000023( 41) 0 8 C 5 -0.000090( 7) 6 0.000178( 25) 1 -0.000164( 42) 0 9 C 8 -0.000078( 8) 5 -0.000347( 26) 6 -0.000479( 43) 0 10 H 9 -0.000003( 9) 8 0.000019( 27) 5 -0.000008( 44) 0 11 H 9 0.000003( 10) 8 -0.000007( 28) 5 -0.000030( 45) 0 12 H 8 0.000001( 11) 5 0.000002( 29) 6 -0.000027( 46) 0 13 H 4 0.000000( 12) 5 -0.000002( 30) 6 -0.000035( 47) 0 14 H 3 0.000000( 13) 4 -0.000005( 31) 5 -0.000026( 48) 0 15 H 2 -0.000001( 14) 1 0.000006( 32) 6 -0.000006( 49) 0 16 H 1 -0.000002( 15) 2 -0.000002( 33) 3 0.000030( 50) 0 17 H 9 -0.000011( 16) 2 -0.000482( 34) 3 -0.000054( 51) 0 18 B 8 -0.000128( 17) 2 0.000356( 35) 3 -0.000235( 52) 0 19 H 18 -0.000104( 18) 1 -0.000169( 36) 2 -0.000265( 53) 0 20 H 18 -0.000033( 19) 19 0.000103( 37) 1 0.000140( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000574908 RMS 0.000204387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt295 Step number 1 out of a maximum of 20 Point Number: 86 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 3.36649 # OF POINTS ALONG THE PATH = 295 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364507 -0.039709 -0.246695 2 6 0 -2.352511 -0.043607 1.142955 3 6 0 -1.136383 -0.084681 1.822441 4 6 0 0.057838 -0.132769 1.119073 5 6 0 0.058444 -0.133951 -0.280646 6 6 0 -1.166905 -0.076185 -0.951406 7 1 0 -1.179876 -0.064364 -2.035649 8 6 0 1.291526 -0.225994 -1.080597 9 6 0 2.505335 -0.661477 -0.644219 10 1 0 3.282937 -0.925364 -1.345034 11 1 0 2.650704 -0.979585 0.378331 12 1 0 1.162766 -0.067585 -2.145438 13 1 0 0.994925 -0.145937 1.661854 14 1 0 -1.121075 -0.074926 2.905726 15 1 0 -3.283264 -0.008079 1.696201 16 1 0 -3.304702 -0.001892 -0.783576 17 1 0 3.405017 1.242988 0.183530 18 5 0 2.696621 1.305957 -0.785485 19 1 0 1.724173 1.968907 -0.568419 20 1 0 3.207428 1.439987 -1.855828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389707 0.000000 3 C 2.406581 1.393685 0.000000 4 C 2.782398 2.412116 1.386796 0.000000 5 C 2.425022 2.801340 2.419301 1.399720 0.000000 6 C 1.390036 2.406880 2.774028 2.406259 1.398119 7 H 2.145767 3.388071 3.858388 3.389526 2.149026 8 C 3.754554 4.272757 3.787127 2.523732 1.472712 9 C 4.925442 5.212909 4.436126 3.062511 2.529376 10 H 5.821027 6.223010 5.501821 4.135371 3.486633 11 H 5.140658 5.147122 4.150703 2.826438 2.805202 12 H 4.005953 4.813655 4.585895 3.447049 2.168266 13 H 3.865181 3.388960 2.138226 1.083012 2.156489 14 H 3.388970 2.150530 1.083438 2.141334 3.398194 15 H 2.149409 1.083349 2.151954 3.392874 3.884686 16 H 1.083345 2.149402 3.391133 3.865731 3.403106 17 H 5.926028 5.977035 5.007299 3.737854 3.648420 18 B 5.264612 5.570812 4.840152 3.558152 3.047651 19 H 4.566766 4.857815 4.256315 3.168808 2.698051 20 H 5.985422 6.488965 5.892619 4.609068 3.856757 6 7 8 9 10 6 C 0.000000 7 H 1.084385 0.000000 8 C 2.466377 2.654445 0.000000 9 C 3.731256 3.984144 1.361397 0.000000 10 H 4.547212 4.597279 2.127149 1.079557 0.000000 11 H 4.142278 4.619337 2.131604 1.080710 1.836476 12 H 2.617853 2.345216 1.084232 2.099727 2.423129 13 H 3.392271 4.290447 2.759604 2.804478 3.857964 14 H 3.857405 4.941736 4.661999 5.108523 6.179606 15 H 3.390198 4.284170 5.356006 6.277928 7.294212 16 H 2.145661 2.467078 4.611263 5.849017 6.675704 17 H 4.891908 5.258818 2.867537 2.263092 2.655779 18 B 4.106663 4.297432 2.099586 1.981753 2.373954 19 H 3.561940 3.836725 2.295016 2.744974 3.377822 20 H 4.717154 4.641535 2.654648 2.525289 2.421053 11 12 13 14 15 11 H 0.000000 12 H 3.068405 0.000000 13 H 2.254774 3.811795 0.000000 14 H 4.629520 5.543487 2.455548 0.000000 15 H 6.155696 5.876131 4.280547 2.478403 0.000000 16 H 6.145956 4.670894 4.948501 4.287716 2.479878 17 H 2.355158 3.488464 3.150095 5.443598 6.970398 18 B 2.565205 2.467550 3.315605 5.486956 6.606398 19 H 3.232399 2.636184 3.158874 4.933800 5.840498 20 H 3.340020 2.556813 4.447967 6.610847 7.539423 16 17 18 19 20 16 H 0.000000 17 H 6.892412 0.000000 18 B 6.142178 1.201989 0.000000 19 H 5.405546 1.979298 1.196777 0.000000 20 H 6.755485 2.058356 1.193533 2.034016 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8241950 1.0433907 0.9174030 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.6571574646 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.48D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000061 0.000024 -0.000015 Rot= 1.000000 0.000048 0.000021 -0.000020 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373142003 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16263961D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.43D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.40D-02 4.45D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.63D-04 3.59D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 9.40D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.36D-09 4.04D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.71D-12 2.13D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.43D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 343 with 63 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 0.000019176 0.000111940 0.000013874 2 6 0.000025560 0.000026886 0.000015147 3 6 0.000024034 -0.000087855 0.000006643 4 6 0.000019179 -0.000115716 -0.000002798 5 6 0.000012127 -0.000024448 -0.000002327 6 6 0.000012075 0.000082757 0.000005968 7 1 0.000000707 0.000012553 0.000000639 8 6 0.000016414 -0.000030780 0.000001155 9 6 0.000042955 0.000065601 0.000067208 10 1 0.000001896 -0.000005106 0.000008974 11 1 0.000002319 0.000015160 0.000008343 12 1 0.000000432 -0.000015286 -0.000001060 13 1 0.000001198 -0.000019207 -0.000000440 14 1 0.000002511 -0.000013958 0.000000497 15 1 0.000002472 0.000003476 0.000001756 16 1 0.000001632 0.000016448 0.000001872 17 1 -0.000119923 0.000063479 0.000044114 18 5 -0.000111819 -0.000033120 -0.000074712 19 1 -0.000022564 -0.000017720 -0.000136833 20 1 0.000069622 -0.000035105 0.000041980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136833 RMS 0.000045657 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000055( 1) 3 C 2 -0.000068( 2) 1 -0.000335( 20) 4 C 3 -0.000111( 3) 2 -0.000493( 21) 1 0.000548( 38) 0 5 C 4 -0.000022( 4) 3 -0.000368( 22) 2 0.000437( 39) 0 6 C 1 0.000055( 5) 2 0.000043( 23) 3 0.000414( 40) 0 7 H 6 -0.000001( 6) 1 0.000001( 24) 2 0.000022( 41) 0 8 C 5 -0.000091( 7) 6 0.000159( 25) 1 -0.000161( 42) 0 9 C 8 -0.000074( 8) 5 -0.000323( 26) 6 -0.000464( 43) 0 10 H 9 -0.000003( 9) 8 0.000019( 27) 5 -0.000008( 44) 0 11 H 9 0.000003( 10) 8 -0.000006( 28) 5 -0.000030( 45) 0 12 H 8 0.000001( 11) 5 0.000002( 29) 6 -0.000028( 46) 0 13 H 4 0.000000( 12) 5 -0.000002( 30) 6 -0.000034( 47) 0 14 H 3 0.000000( 13) 4 -0.000005( 31) 5 -0.000025( 48) 0 15 H 2 -0.000001( 14) 1 0.000006( 32) 6 -0.000006( 49) 0 16 H 1 -0.000002( 15) 2 -0.000002( 33) 3 0.000029( 50) 0 17 H 9 -0.000012( 16) 2 -0.000462( 34) 3 -0.000059( 51) 0 18 B 8 -0.000129( 17) 2 0.000320( 35) 3 -0.000230( 52) 0 19 H 18 -0.000100( 18) 1 -0.000162( 36) 2 -0.000247( 53) 0 20 H 18 -0.000032( 19) 19 0.000095( 37) 1 0.000133( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000547828 RMS 0.000196372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt296 Step number 1 out of a maximum of 20 Point Number: 87 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 3.40563 # OF POINTS ALONG THE PATH = 296 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364361 -0.038866 -0.246594 2 6 0 -2.352320 -0.043400 1.143064 3 6 0 -1.136202 -0.085335 1.822489 4 6 0 0.057981 -0.133635 1.119054 5 6 0 0.058538 -0.134138 -0.280663 6 6 0 -1.166810 -0.075565 -0.951361 7 1 0 -1.179808 -0.063246 -2.035598 8 6 0 1.291657 -0.226243 -1.080579 9 6 0 2.505655 -0.660984 -0.643720 10 1 0 3.283153 -0.925791 -1.344271 11 1 0 2.650934 -0.978221 0.379094 12 1 0 1.162810 -0.068937 -2.145579 13 1 0 0.995050 -0.147652 1.661830 14 1 0 -1.120853 -0.076166 2.905779 15 1 0 -3.283045 -0.007761 1.696352 16 1 0 -3.304561 -0.000418 -0.783420 17 1 0 3.395655 1.248412 0.189161 18 5 0 2.695675 1.305606 -0.786186 19 1 0 1.720522 1.968351 -0.580083 20 1 0 3.214031 1.436952 -1.853238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389717 0.000000 3 C 2.406582 1.393671 0.000000 4 C 2.782393 2.412109 1.386805 0.000000 5 C 2.425010 2.801333 2.419305 1.399717 0.000000 6 C 1.390026 2.406884 2.774037 2.406263 1.398121 7 H 2.145762 3.388078 3.858398 3.389529 2.149029 8 C 3.754611 4.272773 3.787105 2.523672 1.472730 9 C 4.925626 5.212863 4.435841 3.062120 2.529380 10 H 5.821163 6.222862 5.501403 4.134878 3.486563 11 H 5.140724 5.146852 4.150064 2.825645 2.805044 12 H 4.005993 4.813727 4.585989 3.447123 2.168313 13 H 3.865172 3.388934 2.138207 1.083005 2.156505 14 H 3.388975 2.150523 1.083437 2.141340 3.398195 15 H 2.149416 1.083349 2.151943 3.392871 3.884679 16 H 1.083345 2.149407 3.391128 3.865726 3.403098 17 H 5.918171 5.968076 4.998438 3.730258 3.642600 18 B 5.263338 5.569926 4.839751 3.557918 3.046786 19 H 4.563595 4.858438 4.260382 3.173240 2.696721 20 H 5.989807 6.492575 5.895155 4.611064 3.859851 6 7 8 9 10 6 C 0.000000 7 H 1.084385 0.000000 8 C 2.466467 2.654575 0.000000 9 C 3.731535 3.984628 1.361484 0.000000 10 H 4.547464 4.597819 2.127195 1.079535 0.000000 11 H 4.142471 4.619795 2.131608 1.080692 1.836420 12 H 2.617885 2.345205 1.084237 2.099841 2.423252 13 H 3.392286 4.290467 2.759522 2.803748 3.857144 14 H 3.857414 4.941746 4.661950 5.108084 6.179001 15 H 3.390197 4.284173 5.356023 6.277873 7.294047 16 H 2.145654 2.467077 4.611346 5.849314 6.675990 17 H 4.885672 5.254034 2.865948 2.265300 2.662936 18 B 4.105326 4.295830 2.098689 1.980879 2.373968 19 H 3.556983 3.828554 2.291433 2.744793 3.376664 20 H 4.721531 4.646469 2.656829 2.523106 2.417929 11 12 13 14 15 11 H 0.000000 12 H 3.068434 0.000000 13 H 2.253266 3.811916 0.000000 14 H 4.628630 5.543589 2.455517 0.000000 15 H 6.155409 5.876206 4.280520 2.478400 0.000000 16 H 6.146173 4.670928 4.948492 4.287715 2.479876 17 H 2.355542 3.488842 3.143351 5.434461 6.960936 18 B 2.564322 2.467184 3.316152 5.486873 6.605529 19 H 3.235425 2.629138 3.167010 4.940111 5.841477 20 H 3.336682 2.561381 4.448657 6.612789 7.543128 16 17 18 19 20 16 H 0.000000 17 H 6.884648 0.000000 18 B 6.140727 1.201892 0.000000 19 H 5.400819 1.978919 1.196926 0.000000 20 H 6.760368 2.059108 1.193543 2.033194 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8244667 1.0435884 0.9175460 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.6755052218 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.47D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000061 0.000024 -0.000015 Rot= 1.000000 0.000048 0.000020 -0.000020 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373150926 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15769489D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.43D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.39D-02 4.45D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.62D-04 3.58D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 9.44D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.36D-09 4.05D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.71D-12 2.11D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.38D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 343 with 63 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 0.000019536 0.000110487 0.000012723 2 6 0.000025096 0.000027774 0.000013913 3 6 0.000023197 -0.000084802 0.000006200 4 6 0.000018790 -0.000113090 -0.000002326 5 6 0.000012562 -0.000024896 -0.000001814 6 6 0.000012937 0.000080660 0.000005715 7 1 0.000000845 0.000012209 0.000000618 8 6 0.000016193 -0.000033369 0.000001235 9 6 0.000044119 0.000064838 0.000064744 10 1 0.000001829 -0.000005113 0.000008574 11 1 0.000002745 0.000015158 0.000008087 12 1 0.000000269 -0.000015735 -0.000000999 13 1 0.000001137 -0.000018805 -0.000000376 14 1 0.000002374 -0.000013517 0.000000453 15 1 0.000002406 0.000003588 0.000001604 16 1 0.000001698 0.000016213 0.000001724 17 1 -0.000116016 0.000061212 0.000040037 18 5 -0.000114038 -0.000031714 -0.000070438 19 1 -0.000020781 -0.000018371 -0.000130752 20 1 0.000065105 -0.000032728 0.000041078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130752 RMS 0.000044488 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000049( 1) 3 C 2 -0.000067( 2) 1 -0.000336( 20) 4 C 3 -0.000106( 3) 2 -0.000482( 21) 1 0.000521( 38) 0 5 C 4 -0.000019( 4) 3 -0.000356( 22) 2 0.000420( 39) 0 6 C 1 0.000050( 5) 2 0.000033( 23) 3 0.000402( 40) 0 7 H 6 -0.000001( 6) 1 0.000002( 24) 2 0.000022( 41) 0 8 C 5 -0.000092( 7) 6 0.000141( 25) 1 -0.000157( 42) 0 9 C 8 -0.000071( 8) 5 -0.000301( 26) 6 -0.000451( 43) 0 10 H 9 -0.000002( 9) 8 0.000018( 27) 5 -0.000008( 44) 0 11 H 9 0.000003( 10) 8 -0.000005( 28) 5 -0.000030( 45) 0 12 H 8 0.000001( 11) 5 0.000002( 29) 6 -0.000029( 46) 0 13 H 4 0.000000( 12) 5 -0.000002( 30) 6 -0.000033( 47) 0 14 H 3 0.000000( 13) 4 -0.000005( 31) 5 -0.000024( 48) 0 15 H 2 -0.000001( 14) 1 0.000005( 32) 6 -0.000006( 49) 0 16 H 1 -0.000002( 15) 2 -0.000001( 33) 3 0.000029( 50) 0 17 H 9 -0.000012( 16) 2 -0.000442( 34) 3 -0.000064( 51) 0 18 B 8 -0.000128( 17) 2 0.000286( 35) 3 -0.000226( 52) 0 19 H 18 -0.000097( 18) 1 -0.000155( 36) 2 -0.000231( 53) 0 20 H 18 -0.000032( 19) 19 0.000087( 37) 1 0.000125( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000521379 RMS 0.000188596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt297 Step number 1 out of a maximum of 20 Point Number: 88 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 3.44478 # OF POINTS ALONG THE PATH = 297 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364205 -0.038000 -0.246497 2 6 0 -2.352126 -0.043177 1.143169 3 6 0 -1.136021 -0.085993 1.822537 4 6 0 0.058126 -0.134517 1.119037 5 6 0 0.058638 -0.134336 -0.280676 6 6 0 -1.166704 -0.074937 -0.951317 7 1 0 -1.179726 -0.062116 -2.035548 8 6 0 1.291791 -0.226522 -1.080561 9 6 0 2.505998 -0.660477 -0.643221 10 1 0 3.283372 -0.926235 -1.343514 11 1 0 2.651211 -0.976803 0.379866 12 1 0 1.162839 -0.070383 -2.145724 13 1 0 0.995175 -0.149402 1.661812 14 1 0 -1.120634 -0.077416 2.905830 15 1 0 -3.282822 -0.007418 1.696496 16 1 0 -3.304408 0.001095 -0.783271 17 1 0 3.386242 1.253865 0.194652 18 5 0 2.694673 1.305255 -0.786879 19 1 0 1.716894 1.967705 -0.591695 20 1 0 3.220496 1.434003 -1.850601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389728 0.000000 3 C 2.406583 1.393658 0.000000 4 C 2.782389 2.412102 1.386814 0.000000 5 C 2.424999 2.801325 2.419308 1.399713 0.000000 6 C 1.390016 2.406887 2.774046 2.406268 1.398124 7 H 2.145758 3.388085 3.858406 3.389532 2.149032 8 C 3.754665 4.272788 3.787083 2.523613 1.472746 9 C 4.925824 5.212831 4.435572 3.061742 2.529394 10 H 5.821300 6.222718 5.500993 4.134391 3.486494 11 H 5.140826 5.146617 4.149454 2.824874 2.804907 12 H 4.006014 4.813785 4.586076 3.447197 2.168353 13 H 3.865163 3.388908 2.138189 1.082999 2.156522 14 H 3.388980 2.150516 1.083436 2.141346 3.398196 15 H 2.149422 1.083350 2.151933 3.392868 3.884672 16 H 1.083345 2.149412 3.391124 3.865722 3.403090 17 H 5.910259 5.959099 4.989598 3.722693 3.636755 18 B 5.261996 5.568979 4.839302 3.557645 3.045873 19 H 4.560415 4.859045 4.264424 3.177648 2.695389 20 H 5.994066 6.496063 5.897591 4.612981 3.862862 6 7 8 9 10 6 C 0.000000 7 H 1.084385 0.000000 8 C 2.466552 2.654699 0.000000 9 C 3.731825 3.985119 1.361573 0.000000 10 H 4.547714 4.598353 2.127237 1.079513 0.000000 11 H 4.142691 4.620277 2.131617 1.080674 1.836362 12 H 2.617900 2.345169 1.084242 2.099953 2.423362 13 H 3.392301 4.290487 2.759445 2.803027 3.856332 14 H 3.857423 4.941755 4.661903 5.107659 6.178405 15 H 3.390196 4.284175 5.356037 6.277834 7.293888 16 H 2.145647 2.467077 4.611425 5.849625 6.676276 17 H 4.879372 5.249158 2.864339 2.267502 2.670089 18 B 4.103925 4.294164 2.097777 1.979984 2.374016 19 H 3.552021 3.820378 2.287867 2.744572 3.375496 20 H 4.725795 4.651293 2.658987 2.520937 2.414914 11 12 13 14 15 11 H 0.000000 12 H 3.068462 0.000000 13 H 2.251762 3.812045 0.000000 14 H 4.627765 5.543690 2.455486 0.000000 15 H 6.155159 5.876268 4.280493 2.478396 0.000000 16 H 6.146428 4.670940 4.948484 4.287715 2.479875 17 H 2.355940 3.489200 3.136705 5.425377 6.951459 18 B 2.563391 2.466851 3.316687 5.486752 6.604598 19 H 3.238365 2.622172 3.175108 4.946389 5.842438 20 H 3.333325 2.565975 4.449300 6.614638 7.546704 16 17 18 19 20 16 H 0.000000 17 H 6.876813 0.000000 18 B 6.139204 1.201796 0.000000 19 H 5.396084 1.978542 1.197075 0.000000 20 H 6.765116 2.059851 1.193554 2.032364 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8247285 1.0437942 0.9176957 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.6943713169 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.47D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000062 0.000024 -0.000016 Rot= 1.000000 0.000048 0.000020 -0.000020 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373159494 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15592952D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.43D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.38D-02 4.45D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.61D-04 3.56D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 9.47D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.37D-09 4.06D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.71D-12 2.09D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.33D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 343 with 63 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 0.000019803 0.000108984 0.000011665 2 6 0.000024594 0.000028793 0.000012780 3 6 0.000022340 -0.000081785 0.000005808 4 6 0.000018354 -0.000110701 -0.000001857 5 6 0.000012903 -0.000025533 -0.000001310 6 6 0.000013670 0.000078353 0.000005505 7 1 0.000000967 0.000011844 0.000000601 8 6 0.000015914 -0.000035777 0.000001288 9 6 0.000045144 0.000064086 0.000062175 10 1 0.000001771 -0.000005074 0.000008168 11 1 0.000003145 0.000015120 0.000007812 12 1 0.000000115 -0.000016102 -0.000000932 13 1 0.000001074 -0.000018424 -0.000000321 14 1 0.000002240 -0.000013072 0.000000414 15 1 0.000002339 0.000003731 0.000001464 16 1 0.000001755 0.000015979 0.000001587 17 1 -0.000112230 0.000059010 0.000036243 18 5 -0.000115693 -0.000030046 -0.000066323 19 1 -0.000019091 -0.000018911 -0.000124945 20 1 0.000060888 -0.000030474 0.000040179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124945 RMS 0.000043359 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000043( 1) 3 C 2 -0.000066( 2) 1 -0.000336( 20) 4 C 3 -0.000101( 3) 2 -0.000470( 21) 1 0.000496( 38) 0 5 C 4 -0.000016( 4) 3 -0.000344( 22) 2 0.000404( 39) 0 6 C 1 0.000045( 5) 2 0.000023( 23) 3 0.000390( 40) 0 7 H 6 -0.000001( 6) 1 0.000002( 24) 2 0.000021( 41) 0 8 C 5 -0.000092( 7) 6 0.000123( 25) 1 -0.000151( 42) 0 9 C 8 -0.000067( 8) 5 -0.000279( 26) 6 -0.000437( 43) 0 10 H 9 -0.000002( 9) 8 0.000017( 27) 5 -0.000008( 44) 0 11 H 9 0.000003( 10) 8 -0.000004( 28) 5 -0.000030( 45) 0 12 H 8 0.000001( 11) 5 0.000001( 29) 6 -0.000030( 46) 0 13 H 4 0.000000( 12) 5 -0.000001( 30) 6 -0.000033( 47) 0 14 H 3 0.000000( 13) 4 -0.000005( 31) 5 -0.000023( 48) 0 15 H 2 -0.000001( 14) 1 0.000005( 32) 6 -0.000007( 49) 0 16 H 1 -0.000002( 15) 2 -0.000001( 33) 3 0.000028( 50) 0 17 H 9 -0.000012( 16) 2 -0.000424( 34) 3 -0.000068( 51) 0 18 B 8 -0.000127( 17) 2 0.000255( 35) 3 -0.000221( 52) 0 19 H 18 -0.000094( 18) 1 -0.000148( 36) 2 -0.000216( 53) 0 20 H 18 -0.000031( 19) 19 0.000080( 37) 1 0.000118( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000495730 RMS 0.000181091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt298 Step number 1 out of a maximum of 20 Point Number: 89 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 3.48392 # OF POINTS ALONG THE PATH = 298 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364042 -0.037111 -0.246405 2 6 0 -2.351927 -0.042936 1.143269 3 6 0 -1.135840 -0.086653 1.822583 4 6 0 0.058273 -0.135417 1.119023 5 6 0 0.058745 -0.134549 -0.280685 6 6 0 -1.166588 -0.074303 -0.951273 7 1 0 -1.179628 -0.060976 -2.035497 8 6 0 1.291928 -0.226832 -1.080541 9 6 0 2.506363 -0.659955 -0.642722 10 1 0 3.283595 -0.926691 -1.342768 11 1 0 2.651539 -0.975333 0.380645 12 1 0 1.162854 -0.071919 -2.145873 13 1 0 0.995299 -0.151188 1.661799 14 1 0 -1.120419 -0.078674 2.905879 15 1 0 -3.282598 -0.007045 1.696632 16 1 0 -3.304245 0.002648 -0.783130 17 1 0 3.376779 1.259345 0.200007 18 5 0 2.693620 1.304904 -0.787565 19 1 0 1.713291 1.966971 -0.603252 20 1 0 3.226827 1.431141 -1.847919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389739 0.000000 3 C 2.406584 1.393646 0.000000 4 C 2.782386 2.412096 1.386824 0.000000 5 C 2.424988 2.801317 2.419311 1.399709 0.000000 6 C 1.390006 2.406889 2.774053 2.406272 1.398127 7 H 2.145753 3.388091 3.858414 3.389534 2.149034 8 C 3.754716 4.272801 3.787062 2.523558 1.472761 9 C 4.926037 5.212816 4.435318 3.061377 2.529418 10 H 5.821440 6.222580 5.500592 4.133912 3.486426 11 H 5.140963 5.146419 4.148876 2.824126 2.804791 12 H 4.006018 4.813832 4.586158 3.447271 2.168387 13 H 3.865156 3.388881 2.138170 1.082992 2.156538 14 H 3.388986 2.150509 1.083436 2.141352 3.398197 15 H 2.149428 1.083350 2.151923 3.392865 3.884663 16 H 1.083345 2.149418 3.391120 3.865718 3.403083 17 H 5.902296 5.950105 4.980782 3.715162 3.630888 18 B 5.260589 5.567974 4.838808 3.557338 3.044917 19 H 4.557228 4.859636 4.268441 3.182036 2.694060 20 H 5.998202 6.499431 5.899928 4.614822 3.865792 6 7 8 9 10 6 C 0.000000 7 H 1.084385 0.000000 8 C 2.466633 2.654815 0.000000 9 C 3.732126 3.985615 1.361665 0.000000 10 H 4.547963 4.598880 2.127276 1.079492 0.000000 11 H 4.142940 4.620782 2.131632 1.080656 1.836303 12 H 2.617895 2.345106 1.084246 2.100063 2.423459 13 H 3.392317 4.290507 2.759373 2.802316 3.855532 14 H 3.857431 4.941763 4.661857 5.107250 6.177821 15 H 3.390194 4.284177 5.356051 6.277812 7.293736 16 H 2.145639 2.467077 4.611499 5.849950 6.676563 17 H 4.873012 5.244194 2.862713 2.269697 2.677235 18 B 4.102465 4.292437 2.096852 1.979070 2.374098 19 H 3.547059 3.812201 2.284321 2.744314 3.374318 20 H 4.729951 4.656012 2.661123 2.518780 2.412007 11 12 13 14 15 11 H 0.000000 12 H 3.068490 0.000000 13 H 2.250267 3.812181 0.000000 14 H 4.626929 5.543787 2.455454 0.000000 15 H 6.154947 5.876316 4.280466 2.478392 0.000000 16 H 6.146721 4.670931 4.948477 4.287715 2.479875 17 H 2.356350 3.489539 3.130157 5.416348 6.941968 18 B 2.562414 2.466554 3.317210 5.486594 6.603606 19 H 3.241221 2.615289 3.183169 4.952634 5.843382 20 H 3.329950 2.570594 4.449899 6.616395 7.550154 16 17 18 19 20 16 H 0.000000 17 H 6.868910 0.000000 18 B 6.137611 1.201699 0.000000 19 H 5.391344 1.978169 1.197225 0.000000 20 H 6.769732 2.060582 1.193565 2.031527 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8249779 1.0440075 0.9178513 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.7136786547 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.47D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000063 0.000024 -0.000017 Rot= 1.000000 0.000049 0.000020 -0.000021 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373167725 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15727537D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.43D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.37D-02 4.45D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.60D-04 3.55D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 9.51D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.37D-09 4.05D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.71D-12 2.07D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.28D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 343 with 63 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 0.000019983 0.000107431 0.000010702 2 6 0.000024075 0.000029896 0.000011749 3 6 0.000021494 -0.000078811 0.000005454 4 6 0.000017890 -0.000108499 -0.000001417 5 6 0.000013155 -0.000026303 -0.000000841 6 6 0.000014273 0.000075882 0.000005326 7 1 0.000001073 0.000011463 0.000000586 8 6 0.000015583 -0.000037990 0.000001298 9 6 0.000046021 0.000063338 0.000059529 10 1 0.000001720 -0.000004999 0.000007762 11 1 0.000003515 0.000015048 0.000007522 12 1 -0.000000030 -0.000016393 -0.000000861 13 1 0.000001012 -0.000018061 -0.000000276 14 1 0.000002112 -0.000012627 0.000000379 15 1 0.000002274 0.000003895 0.000001335 16 1 0.000001804 0.000015742 0.000001462 17 1 -0.000108575 0.000056871 0.000032725 18 5 -0.000116849 -0.000028191 -0.000062322 19 1 -0.000017488 -0.000019350 -0.000119409 20 1 0.000056958 -0.000028341 0.000039296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119409 RMS 0.000042267 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000037( 1) 3 C 2 -0.000065( 2) 1 -0.000337( 20) 4 C 3 -0.000096( 3) 2 -0.000458( 21) 1 0.000471( 38) 0 5 C 4 -0.000012( 4) 3 -0.000331( 22) 2 0.000389( 39) 0 6 C 1 0.000040( 5) 2 0.000014( 23) 3 0.000378( 40) 0 7 H 6 -0.000001( 6) 1 0.000002( 24) 2 0.000020( 41) 0 8 C 5 -0.000092( 7) 6 0.000106( 25) 1 -0.000144( 42) 0 9 C 8 -0.000064( 8) 5 -0.000257( 26) 6 -0.000424( 43) 0 10 H 9 -0.000002( 9) 8 0.000016( 27) 5 -0.000008( 44) 0 11 H 9 0.000002( 10) 8 -0.000003( 28) 5 -0.000030( 45) 0 12 H 8 0.000001( 11) 5 0.000001( 29) 6 -0.000030( 46) 0 13 H 4 0.000000( 12) 5 -0.000001( 30) 6 -0.000032( 47) 0 14 H 3 0.000000( 13) 4 -0.000004( 31) 5 -0.000023( 48) 0 15 H 2 -0.000001( 14) 1 0.000005( 32) 6 -0.000007( 49) 0 16 H 1 -0.000002( 15) 2 -0.000001( 33) 3 0.000028( 50) 0 17 H 9 -0.000012( 16) 2 -0.000406( 34) 3 -0.000072( 51) 0 18 B 8 -0.000126( 17) 2 0.000225( 35) 3 -0.000216( 52) 0 19 H 18 -0.000090( 18) 1 -0.000141( 36) 2 -0.000201( 53) 0 20 H 18 -0.000031( 19) 19 0.000074( 37) 1 0.000112( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000470994 RMS 0.000173876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt299 Step number 1 out of a maximum of 20 Point Number: 90 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 3.52306 # OF POINTS ALONG THE PATH = 299 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363870 -0.036199 -0.246317 2 6 0 -2.351725 -0.042675 1.143364 3 6 0 -1.135658 -0.087314 1.822628 4 6 0 0.058423 -0.136335 1.119013 5 6 0 0.058858 -0.134777 -0.280691 6 6 0 -1.166464 -0.073665 -0.951228 7 1 0 -1.179517 -0.059829 -2.035446 8 6 0 1.292068 -0.227172 -1.080520 9 6 0 2.506749 -0.659418 -0.642225 10 1 0 3.283821 -0.927158 -1.342033 11 1 0 2.651916 -0.973813 0.381426 12 1 0 1.162854 -0.073543 -2.146025 13 1 0 0.995423 -0.153010 1.661792 14 1 0 -1.120207 -0.079938 2.905928 15 1 0 -3.282370 -0.006640 1.696761 16 1 0 -3.304071 0.004239 -0.782995 17 1 0 3.367270 1.264847 0.205227 18 5 0 2.692517 1.304558 -0.788241 19 1 0 1.709715 1.966155 -0.614751 20 1 0 3.233027 1.428370 -1.845191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389750 0.000000 3 C 2.406586 1.393633 0.000000 4 C 2.782383 2.412090 1.386833 0.000000 5 C 2.424977 2.801308 2.419313 1.399705 0.000000 6 C 1.389994 2.406890 2.774061 2.406277 1.398130 7 H 2.145747 3.388097 3.858421 3.389537 2.149036 8 C 3.754764 4.272813 3.787041 2.523505 1.472776 9 C 4.926264 5.212818 4.435080 3.061026 2.529452 10 H 5.821582 6.222450 5.500201 4.133442 3.486359 11 H 5.141137 5.146259 4.148332 2.823404 2.804697 12 H 4.006003 4.813865 4.586235 3.447344 2.168415 13 H 3.865149 3.388855 2.138151 1.082985 2.156554 14 H 3.388991 2.150501 1.083435 2.141358 3.398197 15 H 2.149434 1.083350 2.151912 3.392862 3.884655 16 H 1.083344 2.149424 3.391116 3.865716 3.403076 17 H 5.894284 5.941096 4.971990 3.707665 3.625004 18 B 5.259122 5.566912 4.838271 3.556998 3.043920 19 H 4.554038 4.860212 4.272435 3.186403 2.692738 20 H 6.002218 6.502683 5.902169 4.616591 3.868647 6 7 8 9 10 6 C 0.000000 7 H 1.084385 0.000000 8 C 2.466710 2.654924 0.000000 9 C 3.732437 3.986117 1.361760 0.000000 10 H 4.548210 4.599399 2.127311 1.079470 0.000000 11 H 4.143218 4.621311 2.131653 1.080638 1.836244 12 H 2.617873 2.345019 1.084250 2.100171 2.423544 13 H 3.392333 4.290526 2.759307 2.801616 3.854742 14 H 3.857438 4.941771 4.661815 5.106858 6.177250 15 H 3.390191 4.284179 5.356063 6.277809 7.293592 16 H 2.145632 2.467077 4.611569 5.850290 6.676852 17 H 4.866595 5.239146 2.861071 2.271887 2.684374 18 B 4.100950 4.290655 2.095920 1.978139 2.374212 19 H 3.542102 3.804031 2.280801 2.744021 3.373130 20 H 4.734004 4.660631 2.663242 2.516638 2.409203 11 12 13 14 15 11 H 0.000000 12 H 3.068517 0.000000 13 H 2.248783 3.812324 0.000000 14 H 4.626125 5.543882 2.455423 0.000000 15 H 6.154777 5.876350 4.280439 2.478388 0.000000 16 H 6.147051 4.670901 4.948470 4.287714 2.479874 17 H 2.356772 3.489860 3.123709 5.407373 6.932464 18 B 2.561395 2.466295 3.317724 5.486399 6.602556 19 H 3.243997 2.608491 3.191195 4.958844 5.844307 20 H 3.326559 2.575240 4.450457 6.618064 7.553481 16 17 18 19 20 16 H 0.000000 17 H 6.860940 0.000000 18 B 6.135953 1.201602 0.000000 19 H 5.386601 1.977798 1.197375 0.000000 20 H 6.774220 2.061304 1.193576 2.030683 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8252123 1.0442276 0.9180127 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.7333590354 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.47D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000063 0.000024 -0.000018 Rot= 1.000000 0.000049 0.000019 -0.000021 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373175636 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15865507D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.44D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.35D-02 4.45D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.60D-04 3.53D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 9.55D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.37D-09 4.04D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.70D-12 2.05D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.22D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 343 with 63 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 0.000020084 0.000105824 0.000009833 2 6 0.000023558 0.000031039 0.000010820 3 6 0.000020683 -0.000075890 0.000005130 4 6 0.000017415 -0.000106439 -0.000001027 5 6 0.000013324 -0.000027158 -0.000000427 6 6 0.000014748 0.000073293 0.000005164 7 1 0.000001162 0.000011071 0.000000573 8 6 0.000015208 -0.000039994 0.000001253 9 6 0.000046740 0.000062582 0.000056831 10 1 0.000001674 -0.000004892 0.000007358 11 1 0.000003853 0.000014944 0.000007221 12 1 -0.000000163 -0.000016612 -0.000000789 13 1 0.000000952 -0.000017710 -0.000000240 14 1 0.000001992 -0.000012183 0.000000346 15 1 0.000002213 0.000004072 0.000001220 16 1 0.000001843 0.000015503 0.000001350 17 1 -0.000105056 0.000054793 0.000029473 18 5 -0.000117567 -0.000026218 -0.000058391 19 1 -0.000015967 -0.000019701 -0.000114140 20 1 0.000053304 -0.000026327 0.000038443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117567 RMS 0.000041209 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000032( 1) 3 C 2 -0.000064( 2) 1 -0.000337( 20) 4 C 3 -0.000091( 3) 2 -0.000446( 21) 1 0.000447( 38) 0 5 C 4 -0.000009( 4) 3 -0.000319( 22) 2 0.000374( 39) 0 6 C 1 0.000036( 5) 2 0.000005( 23) 3 0.000365( 40) 0 7 H 6 -0.000001( 6) 1 0.000002( 24) 2 0.000020( 41) 0 8 C 5 -0.000091( 7) 6 0.000090( 25) 1 -0.000137( 42) 0 9 C 8 -0.000061( 8) 5 -0.000237( 26) 6 -0.000411( 43) 0 10 H 9 -0.000002( 9) 8 0.000016( 27) 5 -0.000008( 44) 0 11 H 9 0.000002( 10) 8 -0.000003( 28) 5 -0.000030( 45) 0 12 H 8 0.000001( 11) 5 0.000001( 29) 6 -0.000031( 46) 0 13 H 4 0.000000( 12) 5 -0.000001( 30) 6 -0.000031( 47) 0 14 H 3 0.000000( 13) 4 -0.000004( 31) 5 -0.000022( 48) 0 15 H 2 -0.000001( 14) 1 0.000004( 32) 6 -0.000007( 49) 0 16 H 1 -0.000002( 15) 2 -0.000001( 33) 3 0.000027( 50) 0 17 H 9 -0.000013( 16) 2 -0.000390( 34) 3 -0.000075( 51) 0 18 B 8 -0.000124( 17) 2 0.000197( 35) 3 -0.000212( 52) 0 19 H 18 -0.000087( 18) 1 -0.000135( 36) 2 -0.000188( 53) 0 20 H 18 -0.000030( 19) 19 0.000068( 37) 1 0.000106( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000447238 RMS 0.000166957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt300 Step number 1 out of a maximum of 20 Point Number: 91 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 3.56220 # OF POINTS ALONG THE PATH = 300 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363692 -0.035265 -0.246233 2 6 0 -2.351520 -0.042394 1.143455 3 6 0 -1.135476 -0.087976 1.822672 4 6 0 0.058574 -0.137271 1.119005 5 6 0 0.058977 -0.135022 -0.280694 6 6 0 -1.166331 -0.073025 -0.951183 7 1 0 -1.179393 -0.058679 -2.035394 8 6 0 1.292210 -0.227542 -1.080499 9 6 0 2.507157 -0.658867 -0.641733 10 1 0 3.284052 -0.927631 -1.341311 11 1 0 2.652341 -0.972245 0.382208 12 1 0 1.162838 -0.075251 -2.146180 13 1 0 0.995546 -0.154868 1.661790 14 1 0 -1.119999 -0.081205 2.905975 15 1 0 -3.282140 -0.006199 1.696883 16 1 0 -3.303887 0.005867 -0.782866 17 1 0 3.357717 1.270368 0.210318 18 5 0 2.691366 1.304218 -0.788905 19 1 0 1.706168 1.965259 -0.626190 20 1 0 3.239099 1.425690 -1.842416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389761 0.000000 3 C 2.406588 1.393620 0.000000 4 C 2.782382 2.412084 1.386843 0.000000 5 C 2.424967 2.801299 2.419314 1.399701 0.000000 6 C 1.389983 2.406890 2.774067 2.406282 1.398134 7 H 2.145742 3.388101 3.858428 3.389539 2.149038 8 C 3.754808 4.272823 3.787022 2.523454 1.472790 9 C 4.926507 5.212838 4.434861 3.060690 2.529496 10 H 5.821728 6.222329 5.499822 4.132981 3.486294 11 H 5.141348 5.146139 4.147822 2.822708 2.804625 12 H 4.005972 4.813885 4.586305 3.447416 2.168437 13 H 3.865143 3.388830 2.138132 1.082978 2.156571 14 H 3.388997 2.150494 1.083434 2.141364 3.398197 15 H 2.149441 1.083350 2.151901 3.392859 3.884646 16 H 1.083344 2.149430 3.391113 3.865714 3.403070 17 H 5.886224 5.932072 4.963221 3.700203 3.619102 18 B 5.257596 5.565795 4.837691 3.556628 3.042887 19 H 4.550848 4.860776 4.276405 3.190752 2.691428 20 H 6.006118 6.505822 5.904317 4.618290 3.871430 6 7 8 9 10 6 C 0.000000 7 H 1.084385 0.000000 8 C 2.466783 2.655026 0.000000 9 C 3.732758 3.986624 1.361857 0.000000 10 H 4.548457 4.599910 2.127342 1.079448 0.000000 11 H 4.143523 4.621861 2.131679 1.080620 1.836183 12 H 2.617833 2.344909 1.084253 2.100276 2.423616 13 H 3.392349 4.290545 2.759246 2.800929 3.853964 14 H 3.857444 4.941777 4.661774 5.106485 6.176694 15 H 3.390187 4.284179 5.356073 6.277824 7.293459 16 H 2.145624 2.467077 4.611634 5.850643 6.677142 17 H 4.860123 5.234019 2.859416 2.274070 2.691502 18 B 4.099385 4.288823 2.094983 1.977194 2.374359 19 H 3.537155 3.795872 2.277308 2.743695 3.371933 20 H 4.737959 4.665155 2.665346 2.514509 2.406501 11 12 13 14 15 11 H 0.000000 12 H 3.068544 0.000000 13 H 2.247311 3.812474 0.000000 14 H 4.625355 5.543974 2.455393 0.000000 15 H 6.154648 5.876371 4.280412 2.478383 0.000000 16 H 6.147419 4.670850 4.948464 4.287714 2.479874 17 H 2.357205 3.490166 3.117359 5.398450 6.922948 18 B 2.560335 2.466075 3.318229 5.486168 6.601448 19 H 3.246697 2.601779 3.199183 4.965020 5.845214 20 H 3.323150 2.579914 4.450972 6.619644 7.556687 16 17 18 19 20 16 H 0.000000 17 H 6.852908 0.000000 18 B 6.134233 1.201506 0.000000 19 H 5.381859 1.977431 1.197525 0.000000 20 H 6.778585 2.062016 1.193588 2.029833 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8254299 1.0444539 0.9181794 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.7533538471 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.47D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000064 0.000025 -0.000019 Rot= 1.000000 0.000049 0.000019 -0.000021 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373183243 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16006320D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.44D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.34D-02 4.45D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.59D-04 3.52D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 9.58D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.38D-09 4.03D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.70D-12 2.03D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.17D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 343 with 63 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 0.000020111 0.000104161 0.000009058 2 6 0.000023055 0.000032184 0.000009991 3 6 0.000019925 -0.000073026 0.000004826 4 6 0.000016945 -0.000104478 -0.000000704 5 6 0.000013418 -0.000028050 -0.000000084 6 6 0.000015100 0.000070628 0.000005009 7 1 0.000001234 0.000010672 0.000000559 8 6 0.000014796 -0.000041773 0.000001146 9 6 0.000047296 0.000061809 0.000054100 10 1 0.000001634 -0.000004761 0.000006961 11 1 0.000004154 0.000014809 0.000006911 12 1 -0.000000286 -0.000016764 -0.000000719 13 1 0.000000894 -0.000017367 -0.000000213 14 1 0.000001884 -0.000011743 0.000000316 15 1 0.000002156 0.000004256 0.000001118 16 1 0.000001873 0.000015259 0.000001251 17 1 -0.000101681 0.000052776 0.000026475 18 5 -0.000117899 -0.000024189 -0.000054495 19 1 -0.000014524 -0.000019975 -0.000109135 20 1 0.000049913 -0.000024430 0.000037629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117899 RMS 0.000040184 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000027( 1) 3 C 2 -0.000062( 2) 1 -0.000336( 20) 4 C 3 -0.000086( 3) 2 -0.000435( 21) 1 0.000424( 38) 0 5 C 4 -0.000006( 4) 3 -0.000307( 22) 2 0.000359( 39) 0 6 C 1 0.000032( 5) 2 -0.000003( 23) 3 0.000352( 40) 0 7 H 6 -0.000001( 6) 1 0.000002( 24) 2 0.000019( 41) 0 8 C 5 -0.000090( 7) 6 0.000075( 25) 1 -0.000128( 42) 0 9 C 8 -0.000059( 8) 5 -0.000217( 26) 6 -0.000399( 43) 0 10 H 9 -0.000002( 9) 8 0.000015( 27) 5 -0.000007( 44) 0 11 H 9 0.000002( 10) 8 -0.000002( 28) 5 -0.000029( 45) 0 12 H 8 0.000001( 11) 5 0.000000( 29) 6 -0.000031( 46) 0 13 H 4 0.000000( 12) 5 -0.000001( 30) 6 -0.000031( 47) 0 14 H 3 0.000000( 13) 4 -0.000004( 31) 5 -0.000021( 48) 0 15 H 2 -0.000001( 14) 1 0.000004( 32) 6 -0.000008( 49) 0 16 H 1 -0.000002( 15) 2 -0.000000( 33) 3 0.000027( 50) 0 17 H 9 -0.000013( 16) 2 -0.000374( 34) 3 -0.000078( 51) 0 18 B 8 -0.000122( 17) 2 0.000171( 35) 3 -0.000206( 52) 0 19 H 18 -0.000085( 18) 1 -0.000129( 36) 2 -0.000175( 53) 0 20 H 18 -0.000029( 19) 19 0.000062( 37) 1 0.000100( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000434564 RMS 0.000160336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt301 Step number 1 out of a maximum of 20 Point Number: 92 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 3.60134 # OF POINTS ALONG THE PATH = 301 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363506 -0.034311 -0.246153 2 6 0 -2.351311 -0.042091 1.143543 3 6 0 -1.135293 -0.088637 1.822716 4 6 0 0.058727 -0.138226 1.118999 5 6 0 0.059102 -0.135286 -0.280694 6 6 0 -1.166190 -0.072384 -0.951137 7 1 0 -1.179258 -0.057528 -2.035342 8 6 0 1.292353 -0.227942 -1.080478 9 6 0 2.507586 -0.658302 -0.641247 10 1 0 3.284287 -0.928109 -1.340606 11 1 0 2.652816 -0.970633 0.382989 12 1 0 1.162808 -0.077038 -2.146338 13 1 0 0.995668 -0.156762 1.661791 14 1 0 -1.119794 -0.082473 2.906021 15 1 0 -3.281908 -0.005721 1.697000 16 1 0 -3.303694 0.007532 -0.782743 17 1 0 3.348122 1.275904 0.215283 18 5 0 2.690170 1.303885 -0.789556 19 1 0 1.702650 1.964287 -0.637566 20 1 0 3.245049 1.423101 -1.839593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389771 0.000000 3 C 2.406590 1.393607 0.000000 4 C 2.782382 2.412079 1.386852 0.000000 5 C 2.424957 2.801290 2.419316 1.399696 0.000000 6 C 1.389971 2.406889 2.774073 2.406287 1.398138 7 H 2.145735 3.388105 3.858434 3.389540 2.149039 8 C 3.754849 4.272832 3.787005 2.523407 1.472803 9 C 4.926763 5.212875 4.434659 3.060369 2.529549 10 H 5.821878 6.222217 5.499455 4.132531 3.486230 11 H 5.141595 5.146058 4.147348 2.822040 2.804574 12 H 4.005923 4.813893 4.586370 3.447487 2.168453 13 H 3.865138 3.388804 2.138114 1.082971 2.156587 14 H 3.389002 2.150486 1.083433 2.141370 3.398196 15 H 2.149447 1.083350 2.151891 3.392857 3.884637 16 H 1.083344 2.149436 3.391110 3.865713 3.403064 17 H 5.878119 5.923033 4.954475 3.692776 3.613185 18 B 5.256016 5.564625 4.837070 3.556229 3.041821 19 H 4.547661 4.861327 4.280351 3.195085 2.690133 20 H 6.009908 6.508851 5.906375 4.619920 3.874145 6 7 8 9 10 6 C 0.000000 7 H 1.084385 0.000000 8 C 2.466852 2.655120 0.000000 9 C 3.733089 3.987135 1.361956 0.000000 10 H 4.548702 4.600413 2.127370 1.079427 0.000000 11 H 4.143856 4.622431 2.131709 1.080603 1.836121 12 H 2.617777 2.344776 1.084256 2.100379 2.423674 13 H 3.392365 4.290564 2.759190 2.800254 3.853198 14 H 3.857450 4.941783 4.661736 5.106131 6.176153 15 H 3.390182 4.284180 5.356083 6.277857 7.293337 16 H 2.145616 2.467076 4.611696 5.851011 6.677434 17 H 4.853599 5.228816 2.857750 2.276247 2.698618 18 B 4.097772 4.286945 2.094045 1.976237 2.374538 19 H 3.532223 3.787731 2.273847 2.743339 3.370726 20 H 4.741820 4.669590 2.667437 2.512394 2.403896 11 12 13 14 15 11 H 0.000000 12 H 3.068571 0.000000 13 H 2.245854 3.812628 0.000000 14 H 4.624619 5.544062 2.455363 0.000000 15 H 6.154561 5.876379 4.280386 2.478378 0.000000 16 H 6.147824 4.670780 4.948459 4.287715 2.479874 17 H 2.357648 3.490458 3.111103 5.389577 6.913418 18 B 2.559236 2.465896 3.318724 5.485900 6.600283 19 H 3.249323 2.595155 3.207135 4.971159 5.846105 20 H 3.319725 2.584616 4.451446 6.621138 7.559775 16 17 18 19 20 16 H 0.000000 17 H 6.844814 0.000000 18 B 6.132453 1.201409 0.000000 19 H 5.377122 1.977069 1.197676 0.000000 20 H 6.782832 2.062718 1.193600 2.028977 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8256289 1.0446860 0.9183511 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.7736139116 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.47D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000064 0.000025 -0.000020 Rot= 1.000000 0.000049 0.000019 -0.000021 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373190565 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16149415D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.44D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.33D-02 4.46D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.58D-04 3.50D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 9.62D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.38D-09 4.01D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.70D-12 2.01D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.12D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 343 with 63 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 0.000020074 0.000102441 0.000008372 2 6 0.000022577 0.000033294 0.000009258 3 6 0.000019231 -0.000070226 0.000004536 4 6 0.000016489 -0.000102582 -0.000000454 5 6 0.000013443 -0.000028935 0.000000182 6 6 0.000015335 0.000067924 0.000004855 7 1 0.000001290 0.000010272 0.000000545 8 6 0.000014353 -0.000043314 0.000000976 9 6 0.000047690 0.000061009 0.000051354 10 1 0.000001596 -0.000004613 0.000006570 11 1 0.000004419 0.000014645 0.000006595 12 1 -0.000000397 -0.000016852 -0.000000651 13 1 0.000000838 -0.000017030 -0.000000194 14 1 0.000001788 -0.000011308 0.000000288 15 1 0.000002105 0.000004438 0.000001029 16 1 0.000001895 0.000015009 0.000001164 17 1 -0.000098455 0.000050822 0.000023722 18 5 -0.000117893 -0.000022161 -0.000050612 19 1 -0.000013153 -0.000020184 -0.000104397 20 1 0.000046777 -0.000022647 0.000036863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117893 RMS 0.000039187 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000022( 1) 3 C 2 -0.000061( 2) 1 -0.000335( 20) 4 C 3 -0.000082( 3) 2 -0.000423( 21) 1 0.000403( 38) 0 5 C 4 -0.000003( 4) 3 -0.000295( 22) 2 0.000346( 39) 0 6 C 1 0.000028( 5) 2 -0.000010( 23) 3 0.000338( 40) 0 7 H 6 -0.000001( 6) 1 0.000003( 24) 2 0.000018( 41) 0 8 C 5 -0.000089( 7) 6 0.000062( 25) 1 -0.000120( 42) 0 9 C 8 -0.000056( 8) 5 -0.000199( 26) 6 -0.000386( 43) 0 10 H 9 -0.000001( 9) 8 0.000014( 27) 5 -0.000007( 44) 0 11 H 9 0.000002( 10) 8 -0.000001( 28) 5 -0.000029( 45) 0 12 H 8 0.000001( 11) 5 0.000000( 29) 6 -0.000031( 46) 0 13 H 4 0.000000( 12) 5 -0.000001( 30) 6 -0.000030( 47) 0 14 H 3 0.000000( 13) 4 -0.000004( 31) 5 -0.000020( 48) 0 15 H 2 -0.000001( 14) 1 0.000004( 32) 6 -0.000008( 49) 0 16 H 1 -0.000002( 15) 2 -0.000000( 33) 3 0.000027( 50) 0 17 H 9 -0.000013( 16) 2 -0.000359( 34) 3 -0.000080( 51) 0 18 B 8 -0.000119( 17) 2 0.000146( 35) 3 -0.000201( 52) 0 19 H 18 -0.000082( 18) 1 -0.000123( 36) 2 -0.000163( 53) 0 20 H 18 -0.000029( 19) 19 0.000056( 37) 1 0.000095( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000422706 RMS 0.000154012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt302 Step number 1 out of a maximum of 20 Point Number: 93 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 3.64048 # OF POINTS ALONG THE PATH = 302 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363314 -0.033337 -0.246075 2 6 0 -2.351098 -0.041767 1.143628 3 6 0 -1.135110 -0.089297 1.822758 4 6 0 0.058881 -0.139200 1.118995 5 6 0 0.059231 -0.135567 -0.280692 6 6 0 -1.166041 -0.071746 -0.951092 7 1 0 -1.179112 -0.056378 -2.035289 8 6 0 1.292497 -0.228370 -1.080458 9 6 0 2.508034 -0.657723 -0.640769 10 1 0 3.284526 -0.928588 -1.339917 11 1 0 2.653337 -0.968980 0.383765 12 1 0 1.162763 -0.078901 -2.146499 13 1 0 0.995790 -0.158691 1.661795 14 1 0 -1.119591 -0.083740 2.906065 15 1 0 -3.281672 -0.005204 1.697112 16 1 0 -3.303492 0.009232 -0.782625 17 1 0 3.338486 1.281451 0.220128 18 5 0 2.688932 1.303561 -0.790190 19 1 0 1.699164 1.963242 -0.648879 20 1 0 3.250883 1.420605 -1.836720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389782 0.000000 3 C 2.406593 1.393594 0.000000 4 C 2.782382 2.412074 1.386862 0.000000 5 C 2.424947 2.801280 2.419317 1.399692 0.000000 6 C 1.389958 2.406888 2.774078 2.406293 1.398141 7 H 2.145729 3.388108 3.858439 3.389542 2.149040 8 C 3.754888 4.272840 3.786988 2.523362 1.472815 9 C 4.927034 5.212930 4.434475 3.060063 2.529613 10 H 5.822032 6.222115 5.499101 4.132091 3.486169 11 H 5.141878 5.146016 4.146911 2.821400 2.804544 12 H 4.005859 4.813890 4.586429 3.447556 2.168463 13 H 3.865134 3.388780 2.138097 1.082963 2.156602 14 H 3.389008 2.150478 1.083433 2.141376 3.398195 15 H 2.149453 1.083350 2.151880 3.392855 3.884627 16 H 1.083343 2.149443 3.391107 3.865714 3.403058 17 H 5.869969 5.913977 4.945749 3.685379 3.607253 18 B 5.254383 5.563404 4.836408 3.555800 3.040725 19 H 4.544481 4.861868 4.284275 3.199401 2.688855 20 H 6.013593 6.511774 5.908343 4.621485 3.876795 6 7 8 9 10 6 C 0.000000 7 H 1.084385 0.000000 8 C 2.466917 2.655209 0.000000 9 C 3.733430 3.987649 1.362057 0.000000 10 H 4.548947 4.600908 2.127394 1.079406 0.000000 11 H 4.144215 4.623021 2.131745 1.080585 1.836059 12 H 2.617705 2.344622 1.084258 2.100479 2.423720 13 H 3.392381 4.290582 2.759138 2.799592 3.852445 14 H 3.857455 4.941789 4.661701 5.105796 6.175629 15 H 3.390177 4.284179 5.356091 6.277910 7.293225 16 H 2.145608 2.467076 4.611754 5.851392 6.677729 17 H 4.847026 5.223541 2.856073 2.278418 2.705721 18 B 4.096117 4.285028 2.093108 1.975268 2.374747 19 H 3.527309 3.779613 2.270419 2.742953 3.369508 20 H 4.745594 4.673945 2.669518 2.510293 2.401386 11 12 13 14 15 11 H 0.000000 12 H 3.068597 0.000000 13 H 2.244413 3.812787 0.000000 14 H 4.623920 5.544147 2.455334 0.000000 15 H 6.154516 5.876374 4.280360 2.478372 0.000000 16 H 6.148266 4.670691 4.948455 4.287715 2.479874 17 H 2.358102 3.490737 3.104938 5.380749 6.903872 18 B 2.558101 2.465758 3.319208 5.485595 6.599064 19 H 3.251880 2.588617 3.215050 4.977263 5.846980 20 H 3.316283 2.589348 4.451879 6.622546 7.562749 16 17 18 19 20 16 H 0.000000 17 H 6.836660 0.000000 18 B 6.130619 1.201312 0.000000 19 H 5.372393 1.976711 1.197826 0.000000 20 H 6.786967 2.063410 1.193614 2.028115 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8258081 1.0449235 0.9185277 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.7940987764 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.47D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000064 0.000025 -0.000020 Rot= 1.000000 0.000049 0.000018 -0.000021 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373197615 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16294230D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.44D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.32D-02 4.46D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.57D-04 3.49D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 9.65D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.38D-09 3.99D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.70D-12 1.99D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.06D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 343 with 63 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 0.000019938 0.000100665 0.000007776 2 6 0.000022160 0.000034346 0.000008698 3 6 0.000018686 -0.000067493 0.000004250 4 6 0.000016056 -0.000100728 -0.000000304 5 6 0.000013460 -0.000029818 0.000000445 6 6 0.000015525 0.000065220 0.000004663 7 1 0.000001322 0.000009876 0.000000502 8 6 0.000013896 -0.000044571 0.000000771 9 6 0.000047871 0.000060182 0.000048594 10 1 0.000001555 -0.000004456 0.000006191 11 1 0.000004645 0.000014458 0.000006263 12 1 -0.000000495 -0.000016887 -0.000000566 13 1 0.000000735 -0.000016696 -0.000000215 14 1 0.000001697 -0.000010883 0.000000228 15 1 0.000002042 0.000004615 0.000000953 16 1 0.000001856 0.000014755 0.000001058 17 1 -0.000095398 0.000048937 0.000021191 18 5 -0.000117601 -0.000020173 -0.000046730 19 1 -0.000011828 -0.000020363 -0.000099932 20 1 0.000043878 -0.000020983 0.000036165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117601 RMS 0.000038221 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000018( 1) 3 C 2 -0.000059( 2) 1 -0.000333( 20) 4 C 3 -0.000077( 3) 2 -0.000411( 21) 1 0.000382( 38) 0 5 C 4 -0.000001( 4) 3 -0.000284( 22) 2 0.000332( 39) 0 6 C 1 0.000024( 5) 2 -0.000016( 23) 3 0.000325( 40) 0 7 H 6 -0.000001( 6) 1 0.000003( 24) 2 0.000018( 41) 0 8 C 5 -0.000089( 7) 6 0.000049( 25) 1 -0.000111( 42) 0 9 C 8 -0.000054( 8) 5 -0.000181( 26) 6 -0.000374( 43) 0 10 H 9 -0.000001( 9) 8 0.000014( 27) 5 -0.000007( 44) 0 11 H 9 0.000002( 10) 8 -0.000000( 28) 5 -0.000029( 45) 0 12 H 8 0.000001( 11) 5 0.000000( 29) 6 -0.000031( 46) 0 13 H 4 0.000000( 12) 5 -0.000001( 30) 6 -0.000030( 47) 0 14 H 3 0.000000( 13) 4 -0.000003( 31) 5 -0.000019( 48) 0 15 H 2 -0.000001( 14) 1 0.000004( 32) 6 -0.000008( 49) 0 16 H 1 -0.000002( 15) 2 -0.000000( 33) 3 0.000026( 50) 0 17 H 9 -0.000013( 16) 2 -0.000344( 34) 3 -0.000082( 51) 0 18 B 8 -0.000116( 17) 2 0.000123( 35) 3 -0.000194( 52) 0 19 H 18 -0.000079( 18) 1 -0.000118( 36) 2 -0.000152( 53) 0 20 H 18 -0.000028( 19) 19 0.000051( 37) 1 0.000090( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000410923 RMS 0.000147964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt303 Step number 1 out of a maximum of 20 Point Number: 94 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 3.67963 # OF POINTS ALONG THE PATH = 303 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363116 -0.032345 -0.246000 2 6 0 -2.350882 -0.041420 1.143710 3 6 0 -1.134925 -0.089955 1.822799 4 6 0 0.059037 -0.140191 1.118992 5 6 0 0.059364 -0.135867 -0.280689 6 6 0 -1.165887 -0.071110 -0.951046 7 1 0 -1.178956 -0.055233 -2.035236 8 6 0 1.292641 -0.228826 -1.080440 9 6 0 2.508501 -0.657131 -0.640300 10 1 0 3.284769 -0.929068 -1.339249 11 1 0 2.653902 -0.967291 0.384534 12 1 0 1.162704 -0.080833 -2.146663 13 1 0 0.995911 -0.160652 1.661800 14 1 0 -1.119390 -0.085005 2.906109 15 1 0 -3.281432 -0.004648 1.697219 16 1 0 -3.303282 0.010965 -0.782510 17 1 0 3.328809 1.287003 0.224860 18 5 0 2.687654 1.303246 -0.790805 19 1 0 1.695713 1.962127 -0.660126 20 1 0 3.256605 1.418201 -1.833794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389793 0.000000 3 C 2.406596 1.393582 0.000000 4 C 2.782384 2.412069 1.386872 0.000000 5 C 2.424939 2.801271 2.419317 1.399688 0.000000 6 C 1.389946 2.406885 2.774082 2.406298 1.398146 7 H 2.145722 3.388111 3.858443 3.389543 2.149041 8 C 3.754924 4.272848 3.786973 2.523319 1.472826 9 C 4.927319 5.213002 4.434309 3.059773 2.529685 10 H 5.822190 6.222022 5.498759 4.131661 3.486108 11 H 5.142195 5.146013 4.146509 2.820789 2.804535 12 H 4.005780 4.813875 4.586482 3.447624 2.168467 13 H 3.865130 3.388755 2.138079 1.082956 2.156617 14 H 3.389014 2.150471 1.083432 2.141382 3.398194 15 H 2.149459 1.083351 2.151869 3.392853 3.884618 16 H 1.083343 2.149450 3.391105 3.865715 3.403054 17 H 5.861774 5.904904 4.937038 3.678012 3.601307 18 B 5.252703 5.562132 4.835705 3.555343 3.039601 19 H 4.541311 4.862402 4.288178 3.203703 2.687599 20 H 6.017178 6.514594 5.910224 4.622984 3.879383 6 7 8 9 10 6 C 0.000000 7 H 1.084385 0.000000 8 C 2.466978 2.655290 0.000000 9 C 3.733779 3.988166 1.362161 0.000000 10 H 4.549190 4.601394 2.127414 1.079385 0.000000 11 H 4.144599 4.623629 2.131786 1.080567 1.835996 12 H 2.617619 2.344450 1.084259 2.100576 2.423753 13 H 3.392396 4.290599 2.759090 2.798943 3.851704 14 H 3.857460 4.941793 4.661668 5.105480 6.175120 15 H 3.390171 4.284179 5.356099 6.277982 7.293126 16 H 2.145600 2.467076 4.611808 5.851786 6.678026 17 H 4.840405 5.218197 2.854387 2.280584 2.712811 18 B 4.094424 4.283077 2.092174 1.974291 2.374986 19 H 3.522419 3.771523 2.267026 2.742540 3.368280 20 H 4.749287 4.678225 2.671590 2.508205 2.398966 11 12 13 14 15 11 H 0.000000 12 H 3.068622 0.000000 13 H 2.242991 3.812950 0.000000 14 H 4.623256 5.544229 2.455305 0.000000 15 H 6.154512 5.876358 4.280334 2.478366 0.000000 16 H 6.148742 4.670586 4.948451 4.287716 2.479875 17 H 2.358567 3.491004 3.098857 5.371962 6.894309 18 B 2.556931 2.465663 3.319678 5.485252 6.597790 19 H 3.254371 2.582165 3.222926 4.983330 5.847841 20 H 3.312824 2.594111 4.452268 6.623868 7.565612 16 17 18 19 20 16 H 0.000000 17 H 6.828448 0.000000 18 B 6.128733 1.201216 0.000000 19 H 5.367677 1.976359 1.197977 0.000000 20 H 6.790996 2.064094 1.193627 2.027248 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8259669 1.0451660 0.9187088 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.8147800355 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.47D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000065 0.000026 -0.000021 Rot= 1.000000 0.000049 0.000018 -0.000021 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373204411 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16440192D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.44D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.31D-02 4.46D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.56D-04 3.47D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 9.68D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.39D-09 3.97D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.70D-12 1.96D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 7.01D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 343 with 63 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 0.000019834 0.000098829 0.000007249 2 6 0.000021717 0.000035304 0.000008059 3 6 0.000018062 -0.000064844 0.000003988 4 6 0.000015654 -0.000098876 -0.000000177 5 6 0.000013323 -0.000030535 0.000000482 6 6 0.000015497 0.000062542 0.000004536 7 1 0.000001355 0.000009483 0.000000515 8 6 0.000013401 -0.000045645 0.000000456 9 6 0.000048005 0.000059310 0.000045868 10 1 0.000001520 -0.000004290 0.000005815 11 1 0.000004837 0.000014237 0.000005955 12 1 -0.000000588 -0.000016861 -0.000000529 13 1 0.000000739 -0.000016366 -0.000000175 14 1 0.000001633 -0.000010465 0.000000236 15 1 0.000002020 0.000004781 0.000000887 16 1 0.000001915 0.000014489 0.000001026 17 1 -0.000092500 0.000047118 0.000018907 18 5 -0.000117042 -0.000018320 -0.000042869 19 1 -0.000010616 -0.000020461 -0.000095738 20 1 0.000041236 -0.000019430 0.000035511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117042 RMS 0.000037281 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000014( 1) 3 C 2 -0.000058( 2) 1 -0.000331( 20) 4 C 3 -0.000073( 3) 2 -0.000400( 21) 1 0.000362( 38) 0 5 C 4 0.000001( 4) 3 -0.000273( 22) 2 0.000320( 39) 0 6 C 1 0.000021( 5) 2 -0.000021( 23) 3 0.000312( 40) 0 7 H 6 -0.000001( 6) 1 0.000003( 24) 2 0.000017( 41) 0 8 C 5 -0.000088( 7) 6 0.000038( 25) 1 -0.000103( 42) 0 9 C 8 -0.000052( 8) 5 -0.000165( 26) 6 -0.000362( 43) 0 10 H 9 -0.000001( 9) 8 0.000013( 27) 5 -0.000007( 44) 0 11 H 9 0.000001( 10) 8 0.000000( 28) 5 -0.000028( 45) 0 12 H 8 0.000001( 11) 5 -0.000000( 29) 6 -0.000031( 46) 0 13 H 4 0.000000( 12) 5 -0.000001( 30) 6 -0.000029( 47) 0 14 H 3 0.000000( 13) 4 -0.000003( 31) 5 -0.000019( 48) 0 15 H 2 -0.000001( 14) 1 0.000004( 32) 6 -0.000008( 49) 0 16 H 1 -0.000002( 15) 2 0.000000( 33) 3 0.000026( 50) 0 17 H 9 -0.000013( 16) 2 -0.000331( 34) 3 -0.000083( 51) 0 18 B 8 -0.000113( 17) 2 0.000101( 35) 3 -0.000188( 52) 0 19 H 18 -0.000077( 18) 1 -0.000113( 36) 2 -0.000142( 53) 0 20 H 18 -0.000028( 19) 19 0.000047( 37) 1 0.000086( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000399543 RMS 0.000142264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt304 Step number 1 out of a maximum of 20 Point Number: 95 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 3.71877 # OF POINTS ALONG THE PATH = 304 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362912 -0.031335 -0.245928 2 6 0 -2.350662 -0.041051 1.143789 3 6 0 -1.134739 -0.090609 1.822839 4 6 0 0.059194 -0.141200 1.118990 5 6 0 0.059501 -0.136186 -0.280684 6 6 0 -1.165727 -0.070478 -0.951000 7 1 0 -1.178793 -0.054094 -2.035183 8 6 0 1.292786 -0.229309 -1.080424 9 6 0 2.508985 -0.656526 -0.639842 10 1 0 3.285015 -0.929546 -1.338601 11 1 0 2.654511 -0.965568 0.385294 12 1 0 1.162630 -0.082830 -2.146831 13 1 0 0.996033 -0.162644 1.661807 14 1 0 -1.119189 -0.086264 2.906150 15 1 0 -3.281189 -0.004051 1.697323 16 1 0 -3.303065 0.012728 -0.782399 17 1 0 3.319091 1.292558 0.229485 18 5 0 2.686338 1.302939 -0.791399 19 1 0 1.692297 1.960944 -0.671310 20 1 0 3.262224 1.415888 -1.830811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389805 0.000000 3 C 2.406599 1.393569 0.000000 4 C 2.782386 2.412065 1.386882 0.000000 5 C 2.424930 2.801261 2.419317 1.399683 0.000000 6 C 1.389932 2.406882 2.774086 2.406303 1.398150 7 H 2.145714 3.388113 3.858447 3.389544 2.149041 8 C 3.754958 4.272854 3.786959 2.523279 1.472837 9 C 4.927617 5.213091 4.434161 3.059498 2.529767 10 H 5.822353 6.221940 5.498431 4.131242 3.486050 11 H 5.142545 5.146048 4.146143 2.820206 2.804546 12 H 4.005687 4.813850 4.586529 3.447690 2.168466 13 H 3.865127 3.388731 2.138063 1.082948 2.156632 14 H 3.389021 2.150463 1.083431 2.141389 3.398193 15 H 2.149465 1.083351 2.151858 3.392852 3.884608 16 H 1.083343 2.149457 3.391104 3.865717 3.403049 17 H 5.853534 5.895809 4.928340 3.670668 3.595345 18 B 5.250976 5.560813 4.834961 3.554857 3.038451 19 H 4.538155 4.862930 4.292061 3.207992 2.686367 20 H 6.020670 6.517316 5.912020 4.624419 3.881915 6 7 8 9 10 6 C 0.000000 7 H 1.084385 0.000000 8 C 2.467035 2.655366 0.000000 9 C 3.734137 3.988685 1.362266 0.000000 10 H 4.549432 4.601872 2.127431 1.079364 0.000000 11 H 4.145007 4.624253 2.131831 1.080550 1.835932 12 H 2.617520 2.344260 1.084260 2.100671 2.423774 13 H 3.392412 4.290616 2.759046 2.798308 3.850977 14 H 3.857464 4.941797 4.661637 5.105184 6.174629 15 H 3.390164 4.284177 5.356106 6.278071 7.293038 16 H 2.145592 2.467076 4.611859 5.852192 6.678325 17 H 4.833736 5.212788 2.852692 2.282746 2.719890 18 B 4.092695 4.281096 2.091245 1.973304 2.375254 19 H 3.517557 3.763468 2.263668 2.742101 3.367040 20 H 4.752904 4.682440 2.673656 2.506128 2.396633 11 12 13 14 15 11 H 0.000000 12 H 3.068647 0.000000 13 H 2.241589 3.813115 0.000000 14 H 4.622629 5.544306 2.455278 0.000000 15 H 6.154549 5.876330 4.280309 2.478360 0.000000 16 H 6.149250 4.670464 4.948449 4.287716 2.479876 17 H 2.359041 3.491260 3.092855 5.363209 6.884725 18 B 2.555728 2.465611 3.320133 5.484869 6.596464 19 H 3.256799 2.575795 3.230765 4.989363 5.848692 20 H 3.309346 2.598907 4.452613 6.625107 7.568369 16 17 18 19 20 16 H 0.000000 17 H 6.820178 0.000000 18 B 6.126800 1.201120 0.000000 19 H 5.362978 1.976014 1.198127 0.000000 20 H 6.794928 2.064768 1.193642 2.026376 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8261049 1.0454133 0.9188943 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.8356244972 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.46D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000065 0.000026 -0.000022 Rot= 1.000000 0.000049 0.000018 -0.000021 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373210969 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16586812D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.45D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.29D-02 4.46D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.55D-04 3.46D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 9.72D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.39D-09 3.98D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.70D-12 1.94D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.96D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 343 with 63 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 0.000019650 0.000096941 0.000006796 2 6 0.000021332 0.000036152 0.000007574 3 6 0.000017576 -0.000062271 0.000003726 4 6 0.000015279 -0.000097008 -0.000000134 5 6 0.000013201 -0.000031183 0.000000533 6 6 0.000015454 0.000059931 0.000004373 7 1 0.000001369 0.000009100 0.000000500 8 6 0.000012908 -0.000046445 0.000000118 9 6 0.000047957 0.000058412 0.000043159 10 1 0.000001478 -0.000004130 0.000005453 11 1 0.000004995 0.000014002 0.000005637 12 1 -0.000000671 -0.000016796 -0.000000475 13 1 0.000000695 -0.000016035 -0.000000173 14 1 0.000001572 -0.000010060 0.000000211 15 1 0.000001985 0.000004929 0.000000831 16 1 0.000001915 0.000014217 0.000000973 17 1 -0.000089797 0.000045383 0.000016822 18 5 -0.000116279 -0.000016591 -0.000039029 19 1 -0.000009440 -0.000020552 -0.000091837 20 1 0.000038822 -0.000017996 0.000034942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116279 RMS 0.000036373 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000011( 1) 3 C 2 -0.000056( 2) 1 -0.000328( 20) 4 C 3 -0.000069( 3) 2 -0.000388( 21) 1 0.000344( 38) 0 5 C 4 0.000003( 4) 3 -0.000263( 22) 2 0.000308( 39) 0 6 C 1 0.000017( 5) 2 -0.000026( 23) 3 0.000299( 40) 0 7 H 6 -0.000001( 6) 1 0.000003( 24) 2 0.000016( 41) 0 8 C 5 -0.000087( 7) 6 0.000028( 25) 1 -0.000095( 42) 0 9 C 8 -0.000051( 8) 5 -0.000149( 26) 6 -0.000350( 43) 0 10 H 9 -0.000001( 9) 8 0.000012( 27) 5 -0.000006( 44) 0 11 H 9 0.000001( 10) 8 0.000001( 28) 5 -0.000028( 45) 0 12 H 8 0.000001( 11) 5 -0.000000( 29) 6 -0.000031( 46) 0 13 H 4 0.000000( 12) 5 -0.000001( 30) 6 -0.000028( 47) 0 14 H 3 0.000000( 13) 4 -0.000003( 31) 5 -0.000018( 48) 0 15 H 2 -0.000001( 14) 1 0.000003( 32) 6 -0.000009( 49) 0 16 H 1 -0.000002( 15) 2 0.000000( 33) 3 0.000025( 50) 0 17 H 9 -0.000014( 16) 2 -0.000318( 34) 3 -0.000084( 51) 0 18 B 8 -0.000110( 17) 2 0.000081( 35) 3 -0.000180( 52) 0 19 H 18 -0.000074( 18) 1 -0.000109( 36) 2 -0.000132( 53) 0 20 H 18 -0.000028( 19) 19 0.000043( 37) 1 0.000082( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000388317 RMS 0.000136848 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt305 Step number 1 out of a maximum of 20 Point Number: 96 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 3.75791 # OF POINTS ALONG THE PATH = 305 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362703 -0.030311 -0.245857 2 6 0 -2.350439 -0.040661 1.143866 3 6 0 -1.134552 -0.091260 1.822878 4 6 0 0.059354 -0.142223 1.118989 5 6 0 0.059642 -0.136522 -0.280679 6 6 0 -1.165562 -0.069852 -0.950955 7 1 0 -1.178624 -0.052963 -2.035130 8 6 0 1.292930 -0.229815 -1.080412 9 6 0 2.509485 -0.655910 -0.639396 10 1 0 3.285262 -0.930022 -1.337976 11 1 0 2.655159 -0.963817 0.386042 12 1 0 1.162542 -0.084886 -2.147003 13 1 0 0.996155 -0.164663 1.661813 14 1 0 -1.118988 -0.087517 2.906190 15 1 0 -3.280942 -0.003416 1.697424 16 1 0 -3.302841 0.014517 -0.782291 17 1 0 3.309330 1.298110 0.234012 18 5 0 2.684988 1.302642 -0.791968 19 1 0 1.688921 1.959696 -0.682432 20 1 0 3.267748 1.413664 -1.827768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389816 0.000000 3 C 2.406603 1.393557 0.000000 4 C 2.782389 2.412060 1.386892 0.000000 5 C 2.424922 2.801251 2.419318 1.399679 0.000000 6 C 1.389919 2.406878 2.774089 2.406309 1.398156 7 H 2.145706 3.388114 3.858450 3.389545 2.149042 8 C 3.754989 4.272860 3.786946 2.523241 1.472847 9 C 4.927928 5.213197 4.434031 3.059238 2.529857 10 H 5.822518 6.221868 5.498116 4.130834 3.485993 11 H 5.142925 5.146118 4.145813 2.819651 2.804576 12 H 4.005582 4.813814 4.586571 3.447754 2.168460 13 H 3.865124 3.388708 2.138046 1.082940 2.156646 14 H 3.389027 2.150454 1.083430 2.141395 3.398191 15 H 2.149472 1.083351 2.151847 3.392850 3.884599 16 H 1.083342 2.149464 3.391102 3.865719 3.403045 17 H 5.845249 5.886690 4.919647 3.663344 3.589366 18 B 5.249209 5.559446 4.834177 3.554342 3.037277 19 H 4.535018 4.863458 4.295928 3.212269 2.685161 20 H 6.024076 6.519946 5.913734 4.625792 3.884393 6 7 8 9 10 6 C 0.000000 7 H 1.084385 0.000000 8 C 2.467090 2.655436 0.000000 9 C 3.734502 3.989206 1.362372 0.000000 10 H 4.549672 4.602340 2.127444 1.079343 0.000000 11 H 4.145437 4.624891 2.131880 1.080532 1.835868 12 H 2.617408 2.344054 1.084261 2.100763 2.423783 13 H 3.392428 4.290632 2.759007 2.797687 3.850263 14 H 3.857467 4.941801 4.661609 5.104906 6.174154 15 H 3.390156 4.284175 5.356112 6.278179 7.292962 16 H 2.145583 2.467075 4.611907 5.852609 6.678626 17 H 4.827020 5.207315 2.850988 2.284904 2.726957 18 B 4.090936 4.279090 2.090323 1.972309 2.375551 19 H 3.512726 3.755449 2.260344 2.741637 3.365786 20 H 4.756454 4.686599 2.675718 2.504062 2.394382 11 12 13 14 15 11 H 0.000000 12 H 3.068671 0.000000 13 H 2.240208 3.813283 0.000000 14 H 4.622038 5.544380 2.455251 0.000000 15 H 6.154624 5.876292 4.280284 2.478353 0.000000 16 H 6.149789 4.670328 4.948446 4.287717 2.479877 17 H 2.359526 3.491505 3.086924 5.354484 6.875117 18 B 2.554492 2.465603 3.320569 5.484446 6.595088 19 H 3.259169 2.569505 3.238566 4.995362 5.849535 20 H 3.305848 2.603739 4.452912 6.626262 7.571026 16 17 18 19 20 16 H 0.000000 17 H 6.811849 0.000000 18 B 6.124823 1.201023 0.000000 19 H 5.358300 1.975675 1.198278 0.000000 20 H 6.798770 2.065434 1.193657 2.025498 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8262227 1.0456652 0.9190838 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.8566161401 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.46D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000065 0.000026 -0.000022 Rot= 1.000000 0.000048 0.000017 -0.000021 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373217305 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16733580D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.45D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.28D-02 4.46D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.54D-04 3.44D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 9.75D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.39D-09 3.98D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.70D-12 1.92D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.90D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 343 with 63 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 0.000019435 0.000095007 0.000006406 2 6 0.000020982 0.000036876 0.000007158 3 6 0.000017158 -0.000059782 0.000003474 4 6 0.000014939 -0.000095112 -0.000000144 5 6 0.000013049 -0.000031700 0.000000529 6 6 0.000015346 0.000057409 0.000004209 7 1 0.000001372 0.000008731 0.000000484 8 6 0.000012408 -0.000047005 -0.000000262 9 6 0.000047791 0.000057490 0.000040492 10 1 0.000001431 -0.000003979 0.000005102 11 1 0.000005122 0.000013752 0.000005323 12 1 -0.000000747 -0.000016695 -0.000000426 13 1 0.000000656 -0.000015704 -0.000000175 14 1 0.000001521 -0.000009668 0.000000188 15 1 0.000001955 0.000005059 0.000000786 16 1 0.000001910 0.000013937 0.000000929 17 1 -0.000087298 0.000043737 0.000014936 18 5 -0.000115348 -0.000015043 -0.000035231 19 1 -0.000008322 -0.000020630 -0.000088233 20 1 0.000036639 -0.000016682 0.000034453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115348 RMS 0.000035496 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000008( 1) 3 C 2 -0.000055( 2) 1 -0.000324( 20) 4 C 3 -0.000066( 3) 2 -0.000377( 21) 1 0.000327( 38) 0 5 C 4 0.000005( 4) 3 -0.000253( 22) 2 0.000296( 39) 0 6 C 1 0.000015( 5) 2 -0.000030( 23) 3 0.000286( 40) 0 7 H 6 -0.000000( 6) 1 0.000003( 24) 2 0.000016( 41) 0 8 C 5 -0.000086( 7) 6 0.000019( 25) 1 -0.000087( 42) 0 9 C 8 -0.000049( 8) 5 -0.000135( 26) 6 -0.000339( 43) 0 10 H 9 -0.000001( 9) 8 0.000011( 27) 5 -0.000006( 44) 0 11 H 9 0.000001( 10) 8 0.000001( 28) 5 -0.000027( 45) 0 12 H 8 0.000001( 11) 5 -0.000001( 29) 6 -0.000031( 46) 0 13 H 4 0.000000( 12) 5 -0.000001( 30) 6 -0.000028( 47) 0 14 H 3 0.000000( 13) 4 -0.000003( 31) 5 -0.000017( 48) 0 15 H 2 -0.000001( 14) 1 0.000003( 32) 6 -0.000009( 49) 0 16 H 1 -0.000002( 15) 2 0.000000( 33) 3 0.000025( 50) 0 17 H 9 -0.000014( 16) 2 -0.000307( 34) 3 -0.000085( 51) 0 18 B 8 -0.000107( 17) 2 0.000063( 35) 3 -0.000173( 52) 0 19 H 18 -0.000072( 18) 1 -0.000104( 36) 2 -0.000123( 53) 0 20 H 18 -0.000027( 19) 19 0.000039( 37) 1 0.000079( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000377466 RMS 0.000131753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt306 Step number 1 out of a maximum of 20 Point Number: 97 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 3.79705 # OF POINTS ALONG THE PATH = 306 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362490 -0.029275 -0.245788 2 6 0 -2.350212 -0.040250 1.143942 3 6 0 -1.134362 -0.091905 1.822916 4 6 0 0.059515 -0.143260 1.118986 5 6 0 0.059785 -0.136874 -0.280674 6 6 0 -1.165393 -0.069233 -0.950910 7 1 0 -1.178448 -0.051842 -2.035077 8 6 0 1.293074 -0.230343 -1.080404 9 6 0 2.510000 -0.655284 -0.638965 10 1 0 3.285511 -0.930496 -1.337376 11 1 0 2.655845 -0.962041 0.386775 12 1 0 1.162439 -0.086995 -2.147178 13 1 0 0.996278 -0.166706 1.661819 14 1 0 -1.118786 -0.088761 2.906229 15 1 0 -3.280691 -0.002745 1.697524 16 1 0 -3.302612 0.016328 -0.782184 17 1 0 3.299524 1.303656 0.238446 18 5 0 2.683607 1.302351 -0.792510 19 1 0 1.685586 1.958385 -0.693496 20 1 0 3.273186 1.411526 -1.824659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389827 0.000000 3 C 2.406606 1.393544 0.000000 4 C 2.782393 2.412057 1.386902 0.000000 5 C 2.424915 2.801241 2.419317 1.399674 0.000000 6 C 1.389904 2.406873 2.774091 2.406314 1.398161 7 H 2.145698 3.388115 3.858452 3.389546 2.149042 8 C 3.755018 4.272865 3.786934 2.523205 1.472856 9 C 4.928249 5.213318 4.433918 3.058993 2.529956 10 H 5.822687 6.221804 5.497814 4.130437 3.485938 11 H 5.143333 5.146223 4.145517 2.819125 2.804624 12 H 4.005464 4.813769 4.586607 3.447817 2.168450 13 H 3.865123 3.388684 2.138030 1.082932 2.156661 14 H 3.389033 2.150446 1.083430 2.141401 3.398189 15 H 2.149478 1.083351 2.151836 3.392849 3.884589 16 H 1.083342 2.149472 3.391101 3.865723 3.403042 17 H 5.836916 5.877544 4.910955 3.656032 3.583367 18 B 5.247402 5.558035 4.833352 3.553796 3.036081 19 H 4.531904 4.863989 4.299782 3.216537 2.683983 20 H 6.027403 6.522487 5.915368 4.627103 3.886821 6 7 8 9 10 6 C 0.000000 7 H 1.084385 0.000000 8 C 2.467141 2.655501 0.000000 9 C 3.734874 3.989728 1.362481 0.000000 10 H 4.549910 4.602798 2.127453 1.079323 0.000000 11 H 4.145886 4.625542 2.131934 1.080515 1.835803 12 H 2.617285 2.343834 1.084261 2.100853 2.423780 13 H 3.392443 4.290648 2.758971 2.797082 3.849563 14 H 3.857469 4.941804 4.661582 5.104648 6.173697 15 H 3.390148 4.284173 5.356118 6.278303 7.292897 16 H 2.145575 2.467074 4.611952 5.853036 6.678928 17 H 4.820257 5.201780 2.849274 2.287060 2.734017 18 B 4.089149 4.277065 2.089406 1.971307 2.375874 19 H 3.507931 3.747472 2.257054 2.741149 3.364517 20 H 4.759944 4.690711 2.677778 2.502004 2.392209 11 12 13 14 15 11 H 0.000000 12 H 3.068695 0.000000 13 H 2.238852 3.813453 0.000000 14 H 4.621483 5.544449 2.455224 0.000000 15 H 6.154735 5.876243 4.280259 2.478346 0.000000 16 H 6.150356 4.670178 4.948445 4.287718 2.479878 17 H 2.360023 3.491740 3.081054 5.345779 6.865480 18 B 2.553225 2.465636 3.320984 5.483981 6.593663 19 H 3.261484 2.563290 3.246331 5.001333 5.850377 20 H 3.302328 2.608608 4.453161 6.627335 7.573587 16 17 18 19 20 16 H 0.000000 17 H 6.803462 0.000000 18 B 6.122808 1.200927 0.000000 19 H 5.353650 1.975343 1.198428 0.000000 20 H 6.802532 2.066091 1.193672 2.024613 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8263214 1.0459214 0.9192772 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.8777427994 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.46D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000066 0.000027 -0.000023 Rot= 1.000000 0.000048 0.000017 -0.000020 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373223437 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.16880033D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.45D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.27D-02 4.46D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.53D-04 3.43D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 9.78D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.40D-09 3.98D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.70D-12 1.89D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.85D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 343 with 63 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 0.000019198 0.000093036 0.000006076 2 6 0.000020666 0.000037467 0.000006806 3 6 0.000016803 -0.000057380 0.000003233 4 6 0.000014638 -0.000093176 -0.000000199 5 6 0.000012876 -0.000032068 0.000000480 6 6 0.000015186 0.000054996 0.000004048 7 1 0.000001366 0.000008376 0.000000468 8 6 0.000011908 -0.000047343 -0.000000681 9 6 0.000047530 0.000056553 0.000037879 10 1 0.000001378 -0.000003843 0.000004763 11 1 0.000005222 0.000013493 0.000005016 12 1 -0.000000818 -0.000016568 -0.000000383 13 1 0.000000623 -0.000015370 -0.000000182 14 1 0.000001480 -0.000009290 0.000000167 15 1 0.000001930 0.000005168 0.000000748 16 1 0.000001900 0.000013651 0.000000892 17 1 -0.000085018 0.000042189 0.000013238 18 5 -0.000114295 -0.000013704 -0.000031491 19 1 -0.000007256 -0.000020704 -0.000084934 20 1 0.000034682 -0.000015485 0.000034054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114295 RMS 0.000034654 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000005( 1) 3 C 2 -0.000053( 2) 1 -0.000321( 20) 4 C 3 -0.000062( 3) 2 -0.000367( 21) 1 0.000310( 38) 0 5 C 4 0.000006( 4) 3 -0.000244( 22) 2 0.000285( 39) 0 6 C 1 0.000012( 5) 2 -0.000034( 23) 3 0.000274( 40) 0 7 H 6 -0.000000( 6) 1 0.000003( 24) 2 0.000015( 41) 0 8 C 5 -0.000085( 7) 6 0.000011( 25) 1 -0.000079( 42) 0 9 C 8 -0.000048( 8) 5 -0.000122( 26) 6 -0.000327( 43) 0 10 H 9 -0.000001( 9) 8 0.000011( 27) 5 -0.000006( 44) 0 11 H 9 0.000001( 10) 8 0.000002( 28) 5 -0.000027( 45) 0 12 H 8 0.000001( 11) 5 -0.000001( 29) 6 -0.000031( 46) 0 13 H 4 0.000000( 12) 5 -0.000001( 30) 6 -0.000027( 47) 0 14 H 3 0.000000( 13) 4 -0.000003( 31) 5 -0.000017( 48) 0 15 H 2 -0.000001( 14) 1 0.000003( 32) 6 -0.000009( 49) 0 16 H 1 -0.000002( 15) 2 0.000000( 33) 3 0.000024( 50) 0 17 H 9 -0.000014( 16) 2 -0.000296( 34) 3 -0.000086( 51) 0 18 B 8 -0.000105( 17) 2 0.000046( 35) 3 -0.000164( 52) 0 19 H 18 -0.000070( 18) 1 -0.000100( 36) 2 -0.000115( 53) 0 20 H 18 -0.000027( 19) 19 0.000035( 37) 1 0.000075( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000367075 RMS 0.000126992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt307 Step number 1 out of a maximum of 20 Point Number: 98 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 3.83619 # OF POINTS ALONG THE PATH = 307 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362273 -0.028228 -0.245720 2 6 0 -2.349981 -0.039821 1.144016 3 6 0 -1.134170 -0.092543 1.822952 4 6 0 0.059678 -0.144307 1.118983 5 6 0 0.059931 -0.137241 -0.280669 6 6 0 -1.165221 -0.068620 -0.950865 7 1 0 -1.178269 -0.050733 -2.035024 8 6 0 1.293215 -0.230890 -1.080400 9 6 0 2.510529 -0.654649 -0.638549 10 1 0 3.285759 -0.930970 -1.336803 11 1 0 2.656565 -0.960245 0.387492 12 1 0 1.162323 -0.089151 -2.147358 13 1 0 0.996402 -0.168767 1.661822 14 1 0 -1.118582 -0.089995 2.906265 15 1 0 -3.280435 -0.002039 1.697622 16 1 0 -3.302377 0.018158 -0.782079 17 1 0 3.289670 1.309193 0.242798 18 5 0 2.682198 1.302067 -0.793021 19 1 0 1.682296 1.957012 -0.704505 20 1 0 3.278547 1.409471 -1.821479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389838 0.000000 3 C 2.406611 1.393531 0.000000 4 C 2.782397 2.412053 1.386912 0.000000 5 C 2.424908 2.801231 2.419317 1.399670 0.000000 6 C 1.389890 2.406867 2.774093 2.406320 1.398167 7 H 2.145689 3.388115 3.858454 3.389547 2.149043 8 C 3.755045 4.272870 3.786924 2.523172 1.472865 9 C 4.928581 5.213454 4.433822 3.058764 2.530063 10 H 5.822857 6.221750 5.497525 4.130051 3.485884 11 H 5.143768 5.146360 4.145254 2.818627 2.804690 12 H 4.005336 4.813715 4.586638 3.447876 2.168435 13 H 3.865122 3.388662 2.138015 1.082924 2.156674 14 H 3.389040 2.150438 1.083429 2.141408 3.398187 15 H 2.149484 1.083352 2.151825 3.392848 3.884579 16 H 1.083341 2.149479 3.391100 3.865727 3.403039 17 H 5.828534 5.868364 4.902256 3.648727 3.577345 18 B 5.245561 5.556582 4.832486 3.553219 3.034863 19 H 4.528819 4.864528 4.303626 3.220798 2.682834 20 H 6.030659 6.524947 5.916925 4.628354 3.889203 6 7 8 9 10 6 C 0.000000 7 H 1.084385 0.000000 8 C 2.467189 2.655560 0.000000 9 C 3.735252 3.990249 1.362591 0.000000 10 H 4.550145 4.603246 2.127459 1.079302 0.000000 11 H 4.146354 4.626203 2.131992 1.080498 1.835738 12 H 2.617151 2.343601 1.084261 2.100941 2.423765 13 H 3.392459 4.290664 2.758939 2.796492 3.848878 14 H 3.857471 4.941806 4.661558 5.104409 6.173256 15 H 3.390139 4.284170 5.356123 6.278443 7.292842 16 H 2.145566 2.467074 4.611994 5.853472 6.679229 17 H 4.813445 5.196186 2.847550 2.289216 2.741073 18 B 4.087338 4.275026 2.088496 1.970296 2.376223 19 H 3.503175 3.739539 2.253796 2.740637 3.363232 20 H 4.763381 4.694785 2.679837 2.499953 2.390110 11 12 13 14 15 11 H 0.000000 12 H 3.068718 0.000000 13 H 2.237521 3.813624 0.000000 14 H 4.620963 5.544514 2.455199 0.000000 15 H 6.154882 5.876185 4.280235 2.478339 0.000000 16 H 6.150948 4.670016 4.948443 4.287720 2.479880 17 H 2.360532 3.491965 3.075236 5.337085 6.855809 18 B 2.551926 2.465712 3.321373 5.483474 6.592191 19 H 3.263748 2.557143 3.254058 5.007277 5.851222 20 H 3.298783 2.613517 4.453360 6.628327 7.576059 16 17 18 19 20 16 H 0.000000 17 H 6.795015 0.000000 18 B 6.120758 1.200831 0.000000 19 H 5.349032 1.975020 1.198579 0.000000 20 H 6.806223 2.066741 1.193689 2.023721 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8264026 1.0461817 0.9194741 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.8989989791 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.46D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000066 0.000027 -0.000024 Rot= 1.000000 0.000047 0.000017 -0.000020 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373229382 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17025756D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.45D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.25D-02 4.46D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.52D-04 3.41D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 9.81D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.40D-09 3.99D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.70D-12 1.87D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.80D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 343 with 63 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 0.000018946 0.000091038 0.000005802 2 6 0.000020386 0.000037919 0.000006511 3 6 0.000016512 -0.000055064 0.000003005 4 6 0.000014378 -0.000091187 -0.000000292 5 6 0.000012693 -0.000032278 0.000000392 6 6 0.000014985 0.000052712 0.000003891 7 1 0.000001354 0.000008038 0.000000452 8 6 0.000011411 -0.000047482 -0.000001137 9 6 0.000047196 0.000055615 0.000035330 10 1 0.000001318 -0.000003725 0.000004436 11 1 0.000005298 0.000013229 0.000004718 12 1 -0.000000885 -0.000016423 -0.000000345 13 1 0.000000597 -0.000015033 -0.000000193 14 1 0.000001448 -0.000008927 0.000000147 15 1 0.000001909 0.000005253 0.000000719 16 1 0.000001885 0.000013358 0.000000863 17 1 -0.000082970 0.000040743 0.000011713 18 5 -0.000113168 -0.000012597 -0.000027820 19 1 -0.000006238 -0.000020784 -0.000081942 20 1 0.000032944 -0.000014404 0.000033751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113168 RMS 0.000033849 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000002( 1) 3 C 2 -0.000052( 2) 1 -0.000317( 20) 4 C 3 -0.000059( 3) 2 -0.000357( 21) 1 0.000295( 38) 0 5 C 4 0.000007( 4) 3 -0.000236( 22) 2 0.000275( 39) 0 6 C 1 0.000010( 5) 2 -0.000037( 23) 3 0.000263( 40) 0 7 H 6 -0.000000( 6) 1 0.000003( 24) 2 0.000014( 41) 0 8 C 5 -0.000084( 7) 6 0.000003( 25) 1 -0.000073( 42) 0 9 C 8 -0.000047( 8) 5 -0.000109( 26) 6 -0.000317( 43) 0 10 H 9 -0.000001( 9) 8 0.000010( 27) 5 -0.000006( 44) 0 11 H 9 0.000001( 10) 8 0.000002( 28) 5 -0.000026( 45) 0 12 H 8 0.000001( 11) 5 -0.000001( 29) 6 -0.000031( 46) 0 13 H 4 0.000000( 12) 5 -0.000001( 30) 6 -0.000027( 47) 0 14 H 3 0.000000( 13) 4 -0.000003( 31) 5 -0.000016( 48) 0 15 H 2 -0.000001( 14) 1 0.000003( 32) 6 -0.000009( 49) 0 16 H 1 -0.000002( 15) 2 0.000000( 33) 3 0.000024( 50) 0 17 H 9 -0.000014( 16) 2 -0.000287( 34) 3 -0.000086( 51) 0 18 B 8 -0.000102( 17) 2 0.000030( 35) 3 -0.000155( 52) 0 19 H 18 -0.000069( 18) 1 -0.000097( 36) 2 -0.000108( 53) 0 20 H 18 -0.000027( 19) 19 0.000032( 37) 1 0.000073( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000357233 RMS 0.000122580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt308 Step number 1 out of a maximum of 20 Point Number: 99 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 3.87533 # OF POINTS ALONG THE PATH = 308 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362053 -0.027174 -0.245652 2 6 0 -2.349746 -0.039374 1.144089 3 6 0 -1.133975 -0.093174 1.822986 4 6 0 0.059843 -0.145361 1.118978 5 6 0 0.060079 -0.137619 -0.280665 6 6 0 -1.165047 -0.068016 -0.950821 7 1 0 -1.178087 -0.049636 -2.034972 8 6 0 1.293356 -0.231454 -1.080402 9 6 0 2.511068 -0.654006 -0.638151 10 1 0 3.286004 -0.931443 -1.336258 11 1 0 2.657317 -0.958435 0.388189 12 1 0 1.162192 -0.091349 -2.147542 13 1 0 0.996527 -0.170842 1.661824 14 1 0 -1.118377 -0.091215 2.906300 15 1 0 -3.280174 -0.001302 1.697719 16 1 0 -3.302138 0.019999 -0.781974 17 1 0 3.279764 1.314717 0.247073 18 5 0 2.680764 1.301786 -0.793501 19 1 0 1.679055 1.955577 -0.715467 20 1 0 3.283842 1.407495 -1.818224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389850 0.000000 3 C 2.406615 1.393519 0.000000 4 C 2.782403 2.412050 1.386922 0.000000 5 C 2.424902 2.801221 2.419317 1.399665 0.000000 6 C 1.389875 2.406861 2.774095 2.406326 1.398173 7 H 2.145680 3.388115 3.858456 3.389548 2.149043 8 C 3.755069 4.272874 3.786915 2.523141 1.472873 9 C 4.928923 5.213604 4.433742 3.058550 2.530177 10 H 5.823029 6.221703 5.497248 4.129676 3.485831 11 H 5.144227 5.146527 4.145023 2.818157 2.804772 12 H 4.005197 4.813653 4.586664 3.447934 2.168415 13 H 3.865121 3.388639 2.138000 1.082916 2.156688 14 H 3.389047 2.150429 1.083428 2.141414 3.398185 15 H 2.149490 1.083352 2.151814 3.392847 3.884570 16 H 1.083341 2.149487 3.391100 3.865732 3.403037 17 H 5.820099 5.859146 4.893543 3.641420 3.571297 18 B 5.243689 5.555088 4.831579 3.552610 3.033625 19 H 4.525768 4.865082 4.307466 3.225054 2.681717 20 H 6.033853 6.527331 5.918406 4.629545 3.891544 6 7 8 9 10 6 C 0.000000 7 H 1.084385 0.000000 8 C 2.467235 2.655614 0.000000 9 C 3.735635 3.990769 1.362704 0.000000 10 H 4.550376 4.603682 2.127462 1.079282 0.000000 11 H 4.146837 4.626872 2.132054 1.080481 1.835672 12 H 2.617008 2.343356 1.084260 2.101026 2.423740 13 H 3.392475 4.290680 2.758910 2.795920 3.848209 14 H 3.857473 4.941808 4.661536 5.104188 6.172831 15 H 3.390129 4.284167 5.356128 6.278598 7.292796 16 H 2.145557 2.467073 4.612033 5.853916 6.679528 17 H 4.806584 5.190532 2.845814 2.291372 2.748129 18 B 4.085508 4.272976 2.087592 1.969278 2.376597 19 H 3.498462 3.731653 2.250566 2.740100 3.361927 20 H 4.766774 4.698832 2.681897 2.497907 2.388081 11 12 13 14 15 11 H 0.000000 12 H 3.068740 0.000000 13 H 2.236218 3.813795 0.000000 14 H 4.620477 5.544576 2.455174 0.000000 15 H 6.155060 5.876118 4.280211 2.478331 0.000000 16 H 6.151562 4.669842 4.948443 4.287721 2.479882 17 H 2.361054 3.492179 3.069459 5.328394 6.846099 18 B 2.550596 2.465830 3.321733 5.482924 6.590676 19 H 3.265963 2.551058 3.261750 5.013200 5.852076 20 H 3.295211 2.618470 4.453503 6.629237 7.578448 16 17 18 19 20 16 H 0.000000 17 H 6.786507 0.000000 18 B 6.118679 1.200734 0.000000 19 H 5.344452 1.974704 1.198730 0.000000 20 H 6.809853 2.067384 1.193706 2.022822 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8264685 1.0464460 0.9196744 Standard basis: 6-311+G(2d,p) (5D, 7F) 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.9203862074 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.46D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395863/Gau-76004.chk" B after Tr= -0.000066 0.000027 -0.000024 Rot= 1.000000 0.000046 0.000016 -0.000020 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -336.373235157 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17170389D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165440697. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.45D-01 1.13D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 2.24D-02 4.47D-02. 57 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.51D-04 3.40D-03. 57 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 1.03D-06 9.83D-05. 57 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 2.40D-09 3.99D-06. 47 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 4.70D-12 1.84D-07. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 6.76D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 343 with 63 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 0.000018687 0.000089024 0.000005578 2 6 0.000020145 0.000038234 0.000006271 3 6 0.000016286 -0.000052833 0.000002788 4 6 0.000014165 -0.000089141 -0.000000417 5 6 0.000012506 -0.000032330 0.000000270 6 6 0.000014754 0.000050566 0.000003738 7 1 0.000001335 0.000007719 0.000000437 8 6 0.000010920 -0.000047449 -0.000001630 9 6 0.000046809 0.000054687 0.000032852 10 1 0.000001250 -0.000003630 0.000004122 11 1 0.000005355 0.000012965 0.000004431 12 1 -0.000000950 -0.000016268 -0.000000314 13 1 0.000000579 -0.000014692 -0.000000210 14 1 0.000001425 -0.000008580 0.000000129 15 1 0.000001892 0.000005315 0.000000696 16 1 0.000001867 0.000013061 0.000000841 17 1 -0.000081164 0.000039404 0.000010349 18 5 -0.000112014 -0.000011737 -0.000024223 19 1 -0.000005265 -0.000020880 -0.000079255 20 1 0.000031416 -0.000013435 0.000033548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112014 RMS 0.000033086 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000000( 1) 3 C 2 -0.000050( 2) 1 -0.000313( 20) 4 C 3 -0.000057( 3) 2 -0.000348( 21) 1 0.000281( 38) 0 5 C 4 0.000007( 4) 3 -0.000228( 22) 2 0.000265( 39) 0 6 C 1 0.000007( 5) 2 -0.000039( 23) 3 0.000252( 40) 0 7 H 6 -0.000000( 6) 1 0.000003( 24) 2 0.000014( 41) 0 8 C 5 -0.000083( 7) 6 -0.000003( 25) 1 -0.000067( 42) 0 9 C 8 -0.000047( 8) 5 -0.000098( 26) 6 -0.000306( 43) 0 10 H 9 -0.000000( 9) 8 0.000010( 27) 5 -0.000005( 44) 0 11 H 9 0.000000( 10) 8 0.000002( 28) 5 -0.000026( 45) 0 12 H 8 0.000001( 11) 5 -0.000001( 29) 6 -0.000030( 46) 0 13 H 4 0.000000( 12) 5 -0.000001( 30) 6 -0.000026( 47) 0 14 H 3 0.000000( 13) 4 -0.000003( 31) 5 -0.000015( 48) 0 15 H 2 -0.000001( 14) 1 0.000003( 32) 6 -0.000009( 49) 0 16 H 1 -0.000002( 15) 2 0.000000( 33) 3 0.000023( 50) 0 17 H 9 -0.000015( 16) 2 -0.000278( 34) 3 -0.000087( 51) 0 18 B 8 -0.000099( 17) 2 0.000016( 35) 3 -0.000146( 52) 0 19 H 18 -0.000067( 18) 1 -0.000093( 36) 2 -0.000101( 53) 0 20 H 18 -0.000027( 19) 19 0.000029( 37) 1 0.000070( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000348025 RMS 0.000118523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt309 Step number 1 out of a maximum of 20 Point Number: 100 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.03914 NET REACTION COORDINATE UP TO THIS POINT = 3.91447 # OF POINTS ALONG THE PATH = 309 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001492 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -336.369553 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00368 -3.91447 2 -0.00368 -3.87533 3 -0.00367 -3.83619 4 -0.00366 -3.79705 5 -0.00366 -3.75791 6 -0.00365 -3.71877 7 -0.00364 -3.67963 8 -0.00364 -3.64048 9 -0.00363 -3.60134 10 -0.00362 -3.56220 11 -0.00361 -3.52306 12 -0.00361 -3.48392 13 -0.00360 -3.44478 14 -0.00359 -3.40563 15 -0.00358 -3.36649 16 -0.00357 -3.32735 17 -0.00356 -3.28821 18 -0.00355 -3.24907 19 -0.00354 -3.20992 20 -0.00353 -3.17078 21 -0.00351 -3.13164 22 -0.00350 -3.09249 23 -0.00349 -3.05335 24 -0.00348 -3.01421 25 -0.00346 -2.97506 26 -0.00345 -2.93592 27 -0.00343 -2.89678 28 -0.00342 -2.85763 29 -0.00340 -2.81849 30 -0.00339 -2.77935 31 -0.00337 -2.74020 32 -0.00335 -2.70106 33 -0.00333 -2.66191 34 -0.00332 -2.62277 35 -0.00330 -2.58362 36 -0.00328 -2.54448 37 -0.00326 -2.50534 38 -0.00324 -2.46619 39 -0.00322 -2.42705 40 -0.00320 -2.38790 41 -0.00318 -2.34876 42 -0.00315 -2.30961 43 -0.00313 -2.27047 44 -0.00311 -2.23132 45 -0.00308 -2.19218 46 -0.00306 -2.15303 47 -0.00304 -2.11389 48 -0.00301 -2.07474 49 -0.00299 -2.03560 50 -0.00296 -1.99645 51 -0.00293 -1.95731 52 -0.00291 -1.91816 53 -0.00288 -1.87902 54 -0.00285 -1.83987 55 -0.00282 -1.80073 56 -0.00279 -1.76158 57 -0.00276 -1.72244 58 -0.00272 -1.68329 59 -0.00269 -1.64415 60 -0.00265 -1.60500 61 -0.00262 -1.56586 62 -0.00258 -1.52671 63 -0.00254 -1.48757 64 -0.00250 -1.44842 65 -0.00245 -1.40927 66 -0.00241 -1.37013 67 -0.00236 -1.33098 68 -0.00231 -1.29184 69 -0.00226 -1.25269 70 -0.00220 -1.21354 71 -0.00214 -1.17440 72 -0.00208 -1.13525 73 -0.00202 -1.09610 74 -0.00195 -1.05696 75 -0.00189 -1.01781 76 -0.00181 -0.97866 77 -0.00174 -0.93952 78 -0.00166 -0.90037 79 -0.00158 -0.86122 80 -0.00150 -0.82208 81 -0.00142 -0.78293 82 -0.00133 -0.74378 83 -0.00124 -0.70464 84 -0.00115 -0.66549 85 -0.00106 -0.62634 86 -0.00097 -0.58720 87 -0.00088 -0.54805 88 -0.00079 -0.50890 89 -0.00070 -0.46976 90 -0.00061 -0.43061 91 -0.00052 -0.39146 92 -0.00044 -0.35232 93 -0.00036 -0.31317 94 -0.00028 -0.27402 95 -0.00022 -0.23488 96 -0.00016 -0.19573 97 -0.00010 -0.15658 98 -0.00006 -0.11744 99 -0.00003 -0.07829 100 -0.00001 -0.03916 101 0.00000 0.00000 102 -0.00001 0.03916 103 -0.00003 0.07829 104 -0.00007 0.11744 105 -0.00013 0.15658 106 -0.00021 0.19573 107 -0.00031 0.23487 108 -0.00044 0.27402 109 -0.00059 0.31317 110 -0.00076 0.35231 111 -0.00096 0.39146 112 -0.00119 0.43061 113 -0.00145 0.46975 114 -0.00174 0.50890 115 -0.00206 0.54805 116 -0.00241 0.58719 117 -0.00279 0.62634 118 -0.00320 0.66549 119 -0.00364 0.70463 120 -0.00411 0.74378 121 -0.00461 0.78293 122 -0.00513 0.82207 123 -0.00568 0.86122 124 -0.00626 0.90037 125 -0.00685 0.93952 126 -0.00747 0.97866 127 -0.00810 1.01781 128 -0.00874 1.05696 129 -0.00939 1.09610 130 -0.01004 1.13525 131 -0.01070 1.17440 132 -0.01135 1.21354 133 -0.01201 1.25269 134 -0.01265 1.29184 135 -0.01329 1.33098 136 -0.01392 1.37013 137 -0.01453 1.40928 138 -0.01513 1.44842 139 -0.01572 1.48757 140 -0.01629 1.52672 141 -0.01685 1.56586 142 -0.01739 1.60501 143 -0.01791 1.64416 144 -0.01842 1.68330 145 -0.01891 1.72245 146 -0.01938 1.76160 147 -0.01983 1.80074 148 -0.02026 1.83989 149 -0.02068 1.87904 150 -0.02108 1.91818 151 -0.02146 1.95733 152 -0.02183 1.99648 153 -0.02218 2.03562 154 -0.02251 2.07477 155 -0.02283 2.11392 156 -0.02314 2.15306 157 -0.02343 2.19221 158 -0.02371 2.23135 159 -0.02398 2.27050 160 -0.02423 2.30965 161 -0.02448 2.34879 162 -0.02471 2.38794 163 -0.02493 2.42708 164 -0.02515 2.46623 165 -0.02536 2.50538 166 -0.02556 2.54452 167 -0.02575 2.58367 168 -0.02593 2.62282 169 -0.02611 2.66197 170 -0.02628 2.70111 171 -0.02644 2.74026 172 -0.02660 2.77941 173 -0.02675 2.81855 174 -0.02690 2.85770 175 -0.02704 2.89685 176 -0.02717 2.93600 177 -0.02730 2.97514 178 -0.02743 3.01429 179 -0.02755 3.05344 180 -0.02766 3.09259 181 -0.02778 3.13173 182 -0.02788 3.17088 183 -0.02799 3.21003 184 -0.02809 3.24918 185 -0.02818 3.28832 186 -0.02827 3.32747 187 -0.02836 3.36662 188 -0.02845 3.40577 189 -0.02853 3.44492 190 -0.02861 3.48406 191 -0.02868 3.52321 192 -0.02875 3.56236 193 -0.02882 3.60151 194 -0.02889 3.64065 195 -0.02895 3.67980 196 -0.02901 3.71895 197 -0.02907 3.75810 198 -0.02913 3.79725 199 -0.02918 3.83639 200 -0.02923 3.87554 201 -0.02928 3.91469 202 -0.02933 3.95384 203 -0.02937 3.99298 204 -0.02941 4.03213 205 -0.02945 4.07128 206 -0.02949 4.11043 207 -0.02953 4.14957 208 -0.02956 4.18872 209 -0.02959 4.22787 210 -0.02962 4.26702 211 -0.02965 4.30616 212 -0.02968 4.34531 213 -0.02971 4.38446 214 -0.02973 4.42360 215 -0.02976 4.46275 216 -0.02978 4.50189 217 -0.02981 4.54104 218 -0.02983 4.58018 219 -0.02985 4.61933 220 -0.02987 4.65847 221 -0.02989 4.69762 222 -0.02991 4.73676 223 -0.02993 4.77591 224 -0.02994 4.81505 225 -0.02996 4.85419 226 -0.02998 4.89334 227 -0.03000 4.93248 228 -0.03002 4.97163 229 -0.03003 5.01077 230 -0.03005 5.04991 231 -0.03007 5.08906 232 -0.03009 5.12820 233 -0.03011 5.16734 234 -0.03013 5.20649 235 -0.03015 5.24563 236 -0.03017 5.28478 237 -0.03019 5.32392 238 -0.03021 5.36306 239 -0.03023 5.40221 240 -0.03026 5.44135 241 -0.03028 5.48050 242 -0.03030 5.51964 243 -0.03033 5.55878 244 -0.03035 5.59793 245 -0.03037 5.63707 246 -0.03040 5.67622 247 -0.03043 5.71536 248 -0.03045 5.75451 249 -0.03048 5.79365 250 -0.03051 5.83280 251 -0.03053 5.87194 252 -0.03056 5.91109 253 -0.03059 5.95023 254 -0.03062 5.98938 255 -0.03065 6.02852 256 -0.03068 6.06767 257 -0.03071 6.10681 258 -0.03074 6.14596 259 -0.03078 6.18510 260 -0.03081 6.22425 261 -0.03084 6.26340 262 -0.03087 6.30254 263 -0.03091 6.34169 264 -0.03094 6.38083 265 -0.03097 6.41998 266 -0.03101 6.45912 267 -0.03104 6.49827 268 -0.03108 6.53742 269 -0.03111 6.57656 270 -0.03114 6.61571 271 -0.03118 6.65485 272 -0.03121 6.69400 273 -0.03125 6.73315 274 -0.03128 6.77229 275 -0.03132 6.81144 276 -0.03135 6.85058 277 -0.03139 6.88973 278 -0.03142 6.92888 279 -0.03145 6.96802 280 -0.03149 7.00717 281 -0.03152 7.04631 282 -0.03155 7.08546 283 -0.03158 7.12461 284 -0.03161 7.16375 285 -0.03164 7.20290 286 -0.03167 7.24204 287 -0.03170 7.28119 288 -0.03173 7.32034 289 -0.03176 7.35948 290 -0.03178 7.39863 291 -0.03181 7.43777 292 -0.03183 7.47692 293 -0.03186 7.51606 294 -0.03188 7.55521 295 -0.03190 7.59435 296 -0.03192 7.63350 297 -0.03194 7.67264 298 -0.03196 7.71179 299 -0.03198 7.75093 300 -0.03199 7.79007 301 -0.03201 7.82922 302 -0.03202 7.86836 303 -0.03203 7.90750 304 -0.03204 7.94663 305 -0.03205 7.98577 306 -0.03206 8.02490 307 -0.03207 8.06403 308 -0.03207 8.10316 309 -0.03208 8.14228 310 -0.03209 8.18141 -------------------------------------------------------------------------- Total number of points: 309 Total number of gradient calculations: 310 Total number of Hessian calculations: 310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362053 -0.027174 -0.245652 2 6 0 -2.349746 -0.039374 1.144089 3 6 0 -1.133975 -0.093174 1.822986 4 6 0 0.059843 -0.145361 1.118978 5 6 0 0.060079 -0.137619 -0.280665 6 6 0 -1.165047 -0.068016 -0.950821 7 1 0 -1.178087 -0.049636 -2.034972 8 6 0 1.293356 -0.231454 -1.080402 9 6 0 2.511068 -0.654006 -0.638151 10 1 0 3.286004 -0.931443 -1.336258 11 1 0 2.657317 -0.958435 0.388189 12 1 0 1.162192 -0.091349 -2.147542 13 1 0 0.996527 -0.170842 1.661824 14 1 0 -1.118377 -0.091215 2.906300 15 1 0 -3.280174 -0.001302 1.697719 16 1 0 -3.302138 0.019999 -0.781974 17 1 0 3.279764 1.314717 0.247073 18 5 0 2.680764 1.301786 -0.793501 19 1 0 1.679055 1.955577 -0.715467 20 1 0 3.283842 1.407495 -1.818224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389850 0.000000 3 C 2.406615 1.393519 0.000000 4 C 2.782403 2.412050 1.386922 0.000000 5 C 2.424902 2.801221 2.419317 1.399665 0.000000 6 C 1.389875 2.406861 2.774095 2.406326 1.398173 7 H 2.145680 3.388115 3.858456 3.389548 2.149043 8 C 3.755069 4.272874 3.786915 2.523141 1.472873 9 C 4.928923 5.213604 4.433742 3.058550 2.530177 10 H 5.823029 6.221703 5.497248 4.129676 3.485831 11 H 5.144227 5.146527 4.145023 2.818157 2.804772 12 H 4.005197 4.813653 4.586664 3.447934 2.168415 13 H 3.865121 3.388639 2.138000 1.082916 2.156688 14 H 3.389047 2.150429 1.083428 2.141414 3.398185 15 H 2.149490 1.083352 2.151814 3.392847 3.884570 16 H 1.083341 2.149487 3.391100 3.865732 3.403037 17 H 5.820099 5.859146 4.893543 3.641420 3.571297 18 B 5.243689 5.555088 4.831579 3.552610 3.033625 19 H 4.525768 4.865082 4.307466 3.225054 2.681717 20 H 6.033853 6.527331 5.918406 4.629545 3.891544 6 7 8 9 10 6 C 0.000000 7 H 1.084385 0.000000 8 C 2.467235 2.655614 0.000000 9 C 3.735635 3.990769 1.362704 0.000000 10 H 4.550376 4.603682 2.127462 1.079282 0.000000 11 H 4.146837 4.626872 2.132054 1.080481 1.835672 12 H 2.617008 2.343356 1.084260 2.101026 2.423740 13 H 3.392475 4.290680 2.758910 2.795920 3.848209 14 H 3.857473 4.941808 4.661536 5.104188 6.172831 15 H 3.390129 4.284167 5.356128 6.278598 7.292796 16 H 2.145557 2.467073 4.612033 5.853916 6.679528 17 H 4.806584 5.190532 2.845814 2.291372 2.748129 18 B 4.085508 4.272976 2.087592 1.969278 2.376597 19 H 3.498462 3.731653 2.250566 2.740100 3.361927 20 H 4.766774 4.698832 2.681897 2.497907 2.388081 11 12 13 14 15 11 H 0.000000 12 H 3.068740 0.000000 13 H 2.236218 3.813795 0.000000 14 H 4.620477 5.544576 2.455174 0.000000 15 H 6.155060 5.876118 4.280211 2.478331 0.000000 16 H 6.151562 4.669842 4.948443 4.287721 2.479882 17 H 2.361054 3.492179 3.069459 5.328394 6.846099 18 B 2.550596 2.465830 3.321733 5.482924 6.590676 19 H 3.265963 2.551058 3.261750 5.013200 5.852076 20 H 3.295211 2.618470 4.453503 6.629237 7.578448 16 17 18 19 20 16 H 0.000000 17 H 6.786507 0.000000 18 B 6.118679 1.200734 0.000000 19 H 5.344452 1.974704 1.198730 0.000000 20 H 6.809853 2.067384 1.193706 2.022822 0.000000 Symmetry turned off by external request. Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8264685 1.0464460 0.9196744 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -10.22600 -10.20303 -10.20205 -10.19082 -10.18965 Alpha occ. eigenvalues -- -10.18899 -10.18832 -10.18807 -6.70093 -0.88293 Alpha occ. eigenvalues -- -0.82814 -0.76628 -0.75631 -0.65083 -0.62487 Alpha occ. eigenvalues -- -0.58615 -0.53917 -0.50198 -0.49859 -0.47681 Alpha occ. eigenvalues -- -0.46181 -0.44288 -0.43819 -0.40014 -0.39331 Alpha occ. eigenvalues -- -0.36764 -0.36057 -0.33122 -0.31649 -0.30840 Alpha occ. eigenvalues -- -0.27262 -0.25711 Alpha virt. eigenvalues -- -0.06360 -0.02869 -0.00425 0.00551 0.00933 Alpha virt. eigenvalues -- 0.01811 0.02473 0.03123 0.03408 0.04720 Alpha virt. eigenvalues -- 0.05371 0.05827 0.06093 0.06465 0.07515 Alpha virt. eigenvalues -- 0.08523 0.09020 0.09449 0.09618 0.09855 Alpha virt. eigenvalues -- 0.11581 0.12503 0.12737 0.13002 0.13867 Alpha virt. eigenvalues -- 0.14273 0.14643 0.15270 0.15826 0.16286 Alpha virt. eigenvalues -- 0.16404 0.17638 0.17966 0.18401 0.19306 Alpha virt. eigenvalues -- 0.19537 0.20028 0.20458 0.21025 0.21379 Alpha virt. eigenvalues -- 0.22192 0.22828 0.23153 0.23521 0.24218 Alpha virt. eigenvalues -- 0.24456 0.25927 0.26385 0.26821 0.28205 Alpha virt. eigenvalues -- 0.28520 0.29608 0.30464 0.31194 0.32050 Alpha virt. eigenvalues -- 0.32743 0.34878 0.36072 0.36984 0.37834 Alpha virt. eigenvalues -- 0.38965 0.42416 0.43481 0.46454 0.47654 Alpha virt. eigenvalues -- 0.48512 0.49364 0.50398 0.50581 0.51445 Alpha virt. eigenvalues -- 0.51497 0.52299 0.52819 0.53395 0.54380 Alpha virt. eigenvalues -- 0.55836 0.56169 0.57686 0.59797 0.60009 Alpha virt. eigenvalues -- 0.60539 0.61677 0.62993 0.63388 0.63651 Alpha virt. eigenvalues -- 0.64641 0.64853 0.65373 0.66580 0.67317 Alpha virt. eigenvalues -- 0.68112 0.69628 0.70453 0.71833 0.72761 Alpha virt. eigenvalues -- 0.73772 0.74847 0.75776 0.76388 0.76883 Alpha virt. eigenvalues -- 0.77464 0.79189 0.79341 0.80042 0.81364 Alpha virt. eigenvalues -- 0.81662 0.82772 0.83717 0.84684 0.86918 Alpha virt. eigenvalues -- 0.88012 0.90025 0.91424 0.94900 0.96349 Alpha virt. eigenvalues -- 0.97364 0.99724 1.03525 1.05697 1.07399 Alpha virt. eigenvalues -- 1.08967 1.09953 1.13802 1.13955 1.16335 Alpha virt. eigenvalues -- 1.18711 1.20600 1.21307 1.23173 1.26039 Alpha virt. eigenvalues -- 1.27378 1.29552 1.31152 1.31872 1.32681 Alpha virt. eigenvalues -- 1.34357 1.34688 1.36302 1.39314 1.42718 Alpha virt. eigenvalues -- 1.44397 1.46433 1.48638 1.49882 1.51721 Alpha virt. eigenvalues -- 1.55834 1.57274 1.59866 1.61426 1.62966 Alpha virt. eigenvalues -- 1.66505 1.67716 1.71708 1.72783 1.74259 Alpha virt. eigenvalues -- 1.77275 1.79107 1.82147 1.85299 1.86050 Alpha virt. eigenvalues -- 1.89998 1.90779 1.92943 1.94603 1.99771 Alpha virt. eigenvalues -- 2.04205 2.05574 2.08122 2.11861 2.13490 Alpha virt. eigenvalues -- 2.15440 2.16785 2.21017 2.22399 2.26955 Alpha virt. eigenvalues -- 2.29756 2.31559 2.33097 2.33509 2.34790 Alpha virt. eigenvalues -- 2.36621 2.38001 2.47775 2.54104 2.58673 Alpha virt. eigenvalues -- 2.61731 2.64119 2.65173 2.66165 2.68043 Alpha virt. eigenvalues -- 2.72371 2.72821 2.74165 2.75485 2.76794 Alpha virt. eigenvalues -- 2.77419 2.82629 2.83073 2.83408 2.85424 Alpha virt. eigenvalues -- 2.86780 2.88542 2.92263 2.95790 2.96703 Alpha virt. eigenvalues -- 2.98252 3.05317 3.06478 3.07391 3.10438 Alpha virt. eigenvalues -- 3.12058 3.13473 3.15443 3.17992 3.19004 Alpha virt. eigenvalues -- 3.21959 3.26131 3.27182 3.28459 3.29133 Alpha virt. eigenvalues -- 3.29320 3.30481 3.33283 3.36181 3.36808 Alpha virt. eigenvalues -- 3.40224 3.42701 3.44319 3.45583 3.48891 Alpha virt. eigenvalues -- 3.49441 3.51404 3.53139 3.56157 3.57189 Alpha virt. eigenvalues -- 3.59137 3.59312 3.60148 3.61468 3.64076 Alpha virt. eigenvalues -- 3.65061 3.67808 3.68943 3.71879 3.73381 Alpha virt. eigenvalues -- 3.74591 3.75999 3.76925 3.82617 3.85511 Alpha virt. eigenvalues -- 3.87059 3.91111 3.91889 3.93589 3.95705 Alpha virt. eigenvalues -- 3.96764 4.04962 4.10600 4.12380 4.19466 Alpha virt. eigenvalues -- 4.24442 4.53146 4.55860 4.64027 4.77993 Alpha virt. eigenvalues -- 4.81562 5.05899 5.29082 14.71617 23.65991 Alpha virt. eigenvalues -- 23.92425 23.99333 24.02715 24.04998 24.10951 Alpha virt. eigenvalues -- 24.14446 24.15629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.748040 0.269382 0.313367 -0.620011 0.064922 0.167452 2 C 0.269382 5.227853 0.228074 0.336040 -0.496673 0.221758 3 C 0.313367 0.228074 5.588096 -0.001218 0.112766 -0.423971 4 C -0.620011 0.336040 -0.001218 7.229180 0.127742 -0.864415 5 C 0.064922 -0.496673 0.112766 0.127742 7.309001 -0.607046 6 C 0.167452 0.221758 -0.423971 -0.864415 -0.607046 7.090303 7 H -0.051377 0.026074 -0.005617 0.002917 -0.106916 0.453898 8 C 0.030301 -0.093338 -0.006300 -0.635939 -1.519794 0.682883 9 C -0.158428 0.035420 -0.003506 0.585138 0.296716 -0.508319 10 H -0.000384 -0.000205 0.002704 0.020275 0.007591 -0.021562 11 H 0.003683 -0.000020 0.012856 -0.001627 0.025083 0.010243 12 H 0.010401 0.001616 0.000352 0.000372 -0.104643 0.025302 13 H -0.007090 0.020720 -0.058480 0.410594 -0.067180 0.019813 14 H 0.023185 -0.071191 0.423292 -0.063306 0.032406 -0.005736 15 H -0.073630 0.430300 -0.071461 0.028494 -0.003611 0.026203 16 H 0.417207 -0.064456 0.024904 -0.011350 0.014789 -0.046892 17 H -0.002616 0.000636 0.008203 0.050853 -0.128873 -0.023001 18 B -0.005787 0.006652 0.006420 0.017905 -0.068244 0.029210 19 H -0.019214 0.003222 0.002117 0.081012 0.026925 -0.070601 20 H 0.003483 0.000490 -0.001090 -0.028734 0.033274 0.047870 7 8 9 10 11 12 1 C -0.051377 0.030301 -0.158428 -0.000384 0.003683 0.010401 2 C 0.026074 -0.093338 0.035420 -0.000205 -0.000020 0.001616 3 C -0.005617 -0.006300 -0.003506 0.002704 0.012856 0.000352 4 C 0.002917 -0.635939 0.585138 0.020275 -0.001627 0.000372 5 C -0.106916 -1.519794 0.296716 0.007591 0.025083 -0.104643 6 C 0.453898 0.682883 -0.508319 -0.021562 0.010243 0.025302 7 H 0.584406 0.005923 0.003760 -0.000045 0.000054 0.007583 8 C 0.005923 7.670730 -0.534371 -0.035292 -0.054134 0.430653 9 C 0.003760 -0.534371 6.076483 0.422905 0.352493 -0.045437 10 H -0.000045 -0.035292 0.422905 0.521685 -0.033311 -0.009140 11 H 0.000054 -0.054134 0.352493 -0.033311 0.568626 0.007386 12 H 0.007583 0.430653 -0.045437 -0.009140 0.007386 0.558445 13 H -0.000419 0.023221 -0.013857 0.000088 0.002759 -0.000065 14 H 0.000099 -0.001048 -0.000596 -0.000001 0.000048 0.000027 15 H -0.000413 0.001247 -0.000103 -0.000000 -0.000001 -0.000004 16 H -0.006277 0.003575 -0.000267 -0.000001 0.000001 -0.000056 17 H 0.000028 0.044595 0.033753 -0.000017 -0.014978 0.000020 18 B 0.000424 0.093437 -0.008628 -0.015739 0.000652 0.004654 19 H 0.000192 -0.060507 0.004101 0.001424 0.000676 -0.004469 20 H -0.000037 0.008688 -0.113131 -0.008493 0.002838 0.001904 13 14 15 16 17 18 1 C -0.007090 0.023185 -0.073630 0.417207 -0.002616 -0.005787 2 C 0.020720 -0.071191 0.430300 -0.064456 0.000636 0.006652 3 C -0.058480 0.423292 -0.071461 0.024904 0.008203 0.006420 4 C 0.410594 -0.063306 0.028494 -0.011350 0.050853 0.017905 5 C -0.067180 0.032406 -0.003611 0.014789 -0.128873 -0.068244 6 C 0.019813 -0.005736 0.026203 -0.046892 -0.023001 0.029210 7 H -0.000419 0.000099 -0.000413 -0.006277 0.000028 0.000424 8 C 0.023221 -0.001048 0.001247 0.003575 0.044595 0.093437 9 C -0.013857 -0.000596 -0.000103 -0.000267 0.033753 -0.008628 10 H 0.000088 -0.000001 -0.000000 -0.000001 -0.000017 -0.015739 11 H 0.002759 0.000048 -0.000001 0.000001 -0.014978 0.000652 12 H -0.000065 0.000027 -0.000004 -0.000056 0.000020 0.004654 13 H 0.582872 -0.006153 -0.000436 0.000101 0.000592 0.001194 14 H -0.006153 0.585991 -0.005479 -0.000406 0.000006 0.000151 15 H -0.000436 -0.005479 0.586207 -0.005616 0.000000 -0.000180 16 H 0.000101 -0.000406 -0.005616 0.586141 -0.000000 -0.000006 17 H 0.000592 0.000006 0.000000 -0.000000 0.704712 0.403345 18 B 0.001194 0.000151 -0.000180 -0.000006 0.403345 3.747490 19 H 0.000073 0.000014 -0.000002 0.000008 -0.023931 0.414445 20 H -0.000092 0.000000 -0.000000 -0.000000 -0.019597 0.452915 19 20 1 C -0.019214 0.003483 2 C 0.003222 0.000490 3 C 0.002117 -0.001090 4 C 0.081012 -0.028734 5 C 0.026925 0.033274 6 C -0.070601 0.047870 7 H 0.000192 -0.000037 8 C -0.060507 0.008688 9 C 0.004101 -0.113131 10 H 0.001424 -0.008493 11 H 0.000676 0.002838 12 H -0.004469 0.001904 13 H 0.000073 -0.000092 14 H 0.000014 0.000000 15 H -0.000002 -0.000000 16 H 0.000008 -0.000000 17 H -0.023931 -0.019597 18 B 0.414445 0.452915 19 H 0.687000 -0.021149 20 H -0.021149 0.687099 Mulliken charges: 1 1 C -0.112888 2 C -0.082352 3 C -0.151511 4 C -0.663920 5 C 1.051766 6 C -0.203392 7 H 0.085745 8 C -0.054530 9 C -0.424126 10 H 0.147519 11 H 0.116673 12 H 0.115099 13 H 0.091746 14 H 0.088698 15 H 0.088485 16 H 0.088600 17 H -0.033731 18 B -0.080310 19 H -0.021334 20 H -0.046236 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024288 2 C 0.006133 3 C -0.062813 4 C -0.572174 5 C 1.051766 6 C -0.117647 8 C 0.060568 9 C -0.159934 18 B -0.181611 APT charges: 1 1 C -0.374514 2 C -0.455909 3 C -0.488329 4 C -0.934415 5 C -0.015610 6 C -0.400882 7 H 0.395238 8 C -0.480680 9 C -0.500941 10 H 0.720163 11 H 0.280937 12 H 0.420999 13 H 0.343072 14 H 0.543233 15 H 0.677056 16 H 0.604849 17 H 0.164774 18 B -0.772502 19 H -0.094094 20 H 0.367553 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.230335 2 C 0.221147 3 C 0.054904 4 C -0.591342 5 C -0.015610 6 C -0.005644 8 C -0.059681 9 C 0.500159 18 B -0.334268 Electronic spatial extent (au): = 1340.9861 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9728 Y= -2.3432 Z= 0.3245 Tot= 3.0803 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2034 YY= -63.6676 ZZ= -51.3105 XY= -7.6943 XZ= 1.3041 YZ= 1.8177 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1904 YY= -6.2738 ZZ= 6.0833 XY= -7.6943 XZ= 1.3041 YZ= 1.8177 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -56.4422 YYY= -14.2414 ZZZ= 10.2558 XYY= -10.5475 XXY= -25.3643 XXZ= 9.1773 XZZ= -13.9069 YZZ= -7.7457 YYZ= 3.6608 XYZ= 5.8121 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1344.4440 YYYY= -215.3689 ZZZZ= -445.9050 XXXY= -137.1144 XXXZ= 176.3939 YYYX= -74.6212 YYYZ= 26.4030 ZZZX= 164.8200 ZZZY= 28.4783 XXYY= -289.2599 XXZZ= -295.3323 YYZZ= -127.8344 XXYZ= 27.1114 YYXZ= 66.4244 ZZXY= -34.3608 N-N= 3.959203862074D+02 E-N=-1.569840771050D+03 KE= 3.347878942755D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 231.656 1.604 127.784 -6.146 -0.924 183.914 This type of calculation cannot be archived. MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 12 days 0 hours 28 minutes 3.7 seconds. Elapsed time: 0 days 18 hours 8 minutes 43.4 seconds. File lengths (MBytes): RWF= 162 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 2 11:28:29 2026.