Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395877/Gau-159045.inp" -scrdir="/scratch/webmo-1704971/395877/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 159047. 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). 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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 3-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) EmpiricalDispersion=GD3BJ SCRF=(PCM,Solvent=Water) ---------------------------------------------------------------------- 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=1,70=2201,71=2,72=1,74=-5,124=41,140=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,70=2205,71=2,72=1,74=-5,124=41,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; --------------------- C5H11BrCl(-1) (water) --------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 0. 0. C 0.9001 -0.74288 -0.98138 C 2.01912 -1.51782 -0.28871 C 2.91932 -2.26364 -1.27211 H 3.39405 -1.57021 -1.97176 H 3.71091 -2.80987 -0.75414 H 2.3444 -2.98487 -1.8595 H 1.57948 -2.22922 0.41896 H 2.62183 -0.82462 0.30823 H 1.33273 -0.022 -1.68284 H 0.28876 -1.43189 -1.57292 C -1.09627 0.77363 -0.65155 H -1.19446 0.82129 -1.71864 H -1.81045 1.31551 -0.05962 H -0.44835 -0.69608 0.7132 H 0.5875 0.70018 0.6 Br -2.9083 -1.07117 -0.8637 Cl 0.04671 2.94484 -0.9671 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 0.900096 -0.742881 -0.981384 3 6 0 2.019123 -1.517820 -0.288708 4 6 0 2.919318 -2.263639 -1.272114 5 1 0 3.394046 -1.570206 -1.971757 6 1 0 3.710910 -2.809866 -0.754143 7 1 0 2.344402 -2.984872 -1.859497 8 1 0 1.579482 -2.229216 0.418963 9 1 0 2.621831 -0.824623 0.308226 10 1 0 1.332731 -0.022003 -1.682836 11 1 0 0.288759 -1.431887 -1.572921 12 6 0 -1.096270 0.773626 -0.651545 13 1 0 -1.194462 0.821286 -1.718641 14 1 0 -1.810453 1.315510 -0.059624 15 1 0 -0.448348 -0.696079 0.713200 16 1 0 0.587495 0.700180 0.599999 17 35 0 -2.908297 -1.071171 -0.863696 18 17 0 0.046711 2.944835 -0.967100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524847 0.000000 3 C 2.542437 1.527269 0.000000 4 C 3.907013 2.544501 1.527640 0.000000 5 H 4.227638 2.808041 2.173893 1.093488 0.000000 6 H 4.715393 3.496390 2.179026 1.092372 1.766280 7 H 4.226513 2.807780 2.173805 1.093492 1.765116 8 H 2.764000 2.152145 1.095521 2.157797 3.072862 9 H 2.765683 2.152707 1.095495 2.157948 2.520026 10 H 2.146763 1.094931 2.156895 2.776848 2.594114 11 H 2.146570 1.094705 2.156559 2.775272 3.133849 12 C 1.491582 2.528649 3.884334 5.072971 5.234448 13 H 2.248328 2.716126 4.224128 5.161331 5.180512 14 H 2.238719 3.526144 4.769265 6.054021 6.250634 15 H 1.092793 2.166127 2.787022 4.211875 4.768342 16 H 1.093344 2.163543 2.785477 4.210277 4.432303 17 Br 3.217386 3.824328 4.980921 5.962372 6.418439 18 Cl 3.099922 3.785197 4.926045 5.955930 5.709604 6 7 8 9 10 6 H 0.000000 7 H 1.766290 0.000000 8 H 2.501263 2.519424 0.000000 9 H 2.501182 3.072892 1.752608 0.000000 10 H 3.780263 3.135806 3.057815 2.504058 0.000000 11 H 3.778934 2.592211 2.503857 3.057893 1.757763 12 C 5.996743 5.236762 4.162054 4.159307 2.756199 13 H 6.178851 5.199061 4.644317 4.623992 2.664418 14 H 6.927231 6.244650 4.928061 4.935648 3.781979 15 H 4.890871 4.433599 2.559136 3.099440 3.060655 16 H 4.889769 4.766073 3.098092 2.559039 2.507640 17 Br 6.844630 5.678443 4.808996 5.658313 4.445004 18 Cl 6.825561 6.421618 5.571477 4.739885 3.311835 11 12 13 14 15 11 H 0.000000 12 C 2.762522 0.000000 13 H 2.701475 1.072664 0.000000 14 H 3.774248 1.074275 1.837400 0.000000 15 H 2.512188 2.107692 2.961914 2.549329 0.000000 16 H 3.058845 2.099243 2.926795 2.562009 1.742218 17 Br 3.294584 2.594557 2.692500 2.747370 2.945954 18 Cl 4.425076 2.473889 2.571922 2.631971 4.040389 16 17 18 16 H 0.000000 17 Br 4.183378 0.000000 18 Cl 2.790470 4.987090 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9422839 0.6363865 0.3963778 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.9108807243 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.8829278305 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.000000 0.000000 2 C 2 1.9255 1.100 0.900096 -0.742881 -0.981384 3 C 3 1.9255 1.100 2.019123 -1.517820 -0.288708 4 C 4 1.9255 1.100 2.919318 -2.263639 -1.272114 5 H 5 1.4430 1.100 3.394046 -1.570206 -1.971757 6 H 6 1.4430 1.100 3.710910 -2.809866 -0.754143 7 H 7 1.4430 1.100 2.344402 -2.984872 -1.859497 8 H 8 1.4430 1.100 1.579482 -2.229216 0.418963 9 H 9 1.4430 1.100 2.621831 -0.824623 0.308226 10 H 10 1.4430 1.100 1.332731 -0.022003 -1.682836 11 H 11 1.4430 1.100 0.288759 -1.431887 -1.572921 12 C 12 1.9255 1.100 -1.096270 0.773626 -0.651545 13 H 13 1.4430 1.100 -1.194462 0.821286 -1.718641 14 H 14 1.4430 1.100 -1.810453 1.315510 -0.059624 15 H 15 1.4430 1.100 -0.448348 -0.696079 0.713200 16 H 16 1.4430 1.100 0.587495 0.700180 0.599999 17 Br 17 2.0945 1.100 -2.908297 -1.071171 -0.863696 18 Cl 18 1.9735 1.100 0.046711 2.944835 -0.967100 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.06D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7795632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 823 410. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1315. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 867 631. Error on total polarization charges = 0.03254 SCF Done: E(RB3LYP) = -3231.79468583 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.71807491D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.06D-01 1.87D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.20D-03 1.65D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.30D-04 1.69D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.17D-07 1.15D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.89D-09 7.12D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.68D-12 1.36D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.51D-15 7.17D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does 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 -- -482.74658-101.46955 -62.40131 -56.21932 -56.21805 Alpha occ. eigenvalues -- -56.21805 -10.24478 -10.17548 -10.16209 -10.16181 Alpha occ. eigenvalues -- -10.15424 -9.38339 -8.61971 -7.14350 -7.14062 Alpha occ. eigenvalues -- -7.14060 -6.44515 -6.44111 -6.44108 -2.55634 Alpha occ. eigenvalues -- -2.55524 -2.55521 -2.55201 -2.55201 -0.81677 Alpha occ. eigenvalues -- -0.76736 -0.72661 -0.70036 -0.67316 -0.60559 Alpha occ. eigenvalues -- -0.58220 -0.47770 -0.47028 -0.43319 -0.42691 Alpha occ. eigenvalues -- -0.41523 -0.37396 -0.36456 -0.33701 -0.33204 Alpha occ. eigenvalues -- -0.32776 -0.29604 -0.26596 -0.26541 -0.25140 Alpha occ. eigenvalues -- -0.25089 -0.24573 Alpha virt. eigenvalues -- -0.06591 0.00339 0.01676 0.02461 0.02586 Alpha virt. eigenvalues -- 0.04178 0.04632 0.05011 0.05315 0.06351 Alpha virt. eigenvalues -- 0.06772 0.07505 0.07834 0.08174 0.08766 Alpha virt. eigenvalues -- 0.09109 0.10095 0.10398 0.10529 0.12374 Alpha virt. eigenvalues -- 0.12651 0.13310 0.14152 0.16383 0.16912 Alpha virt. eigenvalues -- 0.17857 0.18057 0.18606 0.19594 0.20453 Alpha virt. eigenvalues -- 0.20747 0.21683 0.21953 0.23499 0.23828 Alpha virt. eigenvalues -- 0.24510 0.24715 0.25649 0.27557 0.28100 Alpha virt. eigenvalues -- 0.28912 0.30327 0.31299 0.34188 0.34350 Alpha virt. eigenvalues -- 0.35756 0.37314 0.38117 0.38736 0.40640 Alpha virt. eigenvalues -- 0.41424 0.41863 0.42804 0.42951 0.43478 Alpha virt. eigenvalues -- 0.44652 0.45927 0.48293 0.48900 0.49325 Alpha virt. eigenvalues -- 0.50278 0.50733 0.51329 0.52352 0.54015 Alpha virt. eigenvalues -- 0.54340 0.55313 0.56044 0.56940 0.58370 Alpha virt. eigenvalues -- 0.59326 0.60237 0.61585 0.62429 0.63742 Alpha virt. eigenvalues -- 0.65230 0.65474 0.67228 0.68131 0.69645 Alpha virt. eigenvalues -- 0.70573 0.71130 0.72740 0.73505 0.74392 Alpha virt. eigenvalues -- 0.75829 0.77141 0.79606 0.80435 0.84455 Alpha virt. eigenvalues -- 0.87833 0.89014 0.89675 0.91340 0.94545 Alpha virt. eigenvalues -- 0.96689 0.97225 1.00441 1.04223 1.05618 Alpha virt. eigenvalues -- 1.08599 1.11806 1.13149 1.13799 1.18630 Alpha virt. eigenvalues -- 1.21434 1.22131 1.24173 1.25026 1.27838 Alpha virt. eigenvalues -- 1.29931 1.30144 1.32343 1.36547 1.40448 Alpha virt. eigenvalues -- 1.41187 1.47598 1.48330 1.50960 1.68729 Alpha virt. eigenvalues -- 1.70557 1.72572 1.75211 1.76855 1.83452 Alpha virt. eigenvalues -- 1.83666 1.85998 1.87918 1.88977 1.89762 Alpha virt. eigenvalues -- 1.90534 1.93263 1.97280 1.99842 2.01816 Alpha virt. eigenvalues -- 2.04641 2.06015 2.07701 2.10505 2.11887 Alpha virt. eigenvalues -- 2.17085 2.17788 2.18384 2.22783 2.23014 Alpha virt. eigenvalues -- 2.25823 2.26741 2.29789 2.32568 2.33200 Alpha virt. eigenvalues -- 2.34037 2.35128 2.36302 2.37763 2.39708 Alpha virt. eigenvalues -- 2.42020 2.42825 2.43779 2.44900 2.45674 Alpha virt. eigenvalues -- 2.46703 2.49298 2.51753 2.53821 2.54820 Alpha virt. eigenvalues -- 2.59814 2.67274 2.67949 2.68907 2.70424 Alpha virt. eigenvalues -- 2.74127 2.77995 2.79179 2.80756 2.84490 Alpha virt. eigenvalues -- 2.92996 2.93674 2.95177 2.97976 3.05613 Alpha virt. eigenvalues -- 3.07839 3.21490 3.23335 3.25519 3.25935 Alpha virt. eigenvalues -- 3.30591 3.32112 3.33900 3.35780 3.37737 Alpha virt. eigenvalues -- 3.42054 3.43967 3.45317 3.47766 3.52214 Alpha virt. eigenvalues -- 3.54967 3.56597 3.59573 3.59732 3.60916 Alpha virt. eigenvalues -- 3.62818 3.64801 3.66696 3.66939 3.68034 Alpha virt. eigenvalues -- 3.88413 3.92785 3.97084 4.12581 4.21562 Alpha virt. eigenvalues -- 4.23372 4.24945 4.25356 4.32096 4.36925 Alpha virt. eigenvalues -- 4.44194 4.56409 4.63637 6.25864 6.25988 Alpha virt. eigenvalues -- 6.29384 6.33400 6.36272 6.76685 7.61592 Alpha virt. eigenvalues -- 7.63424 7.72262 9.78316 23.84838 23.89501 Alpha virt. eigenvalues -- 23.98459 24.00620 24.08768 25.90423 25.94057 Alpha virt. eigenvalues -- 26.26898 48.02781 215.76726 289.83170 289.84941 Alpha virt. eigenvalues -- 289.933281020.82977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.495135 -0.785419 0.437805 -0.111143 -0.002584 0.004051 2 C -0.785419 6.132413 -0.212215 0.097193 -0.015513 0.020334 3 C 0.437805 -0.212215 5.375240 0.068504 -0.045900 -0.038429 4 C -0.111143 0.097193 0.068504 5.352425 0.433141 0.392253 5 H -0.002584 -0.015513 -0.045900 0.433141 0.573485 -0.029029 6 H 0.004051 0.020334 -0.038429 0.392253 -0.029029 0.572622 7 H -0.001594 -0.017811 -0.044831 0.433251 -0.035655 -0.029059 8 H -0.014070 -0.054385 0.434370 -0.027988 0.008083 -0.005249 9 H -0.011509 -0.061179 0.441353 -0.026578 -0.007559 -0.005235 10 H -0.066910 0.472758 -0.061177 0.001382 0.003993 -0.000235 11 H -0.058418 0.461892 -0.049185 0.000454 -0.000253 -0.000210 12 C -0.525562 0.117923 -0.163530 -0.056386 -0.000433 0.000529 13 H -0.038211 -0.003934 -0.000902 0.000202 0.000006 0.000000 14 H -0.047702 0.000883 -0.000896 -0.000232 0.000001 -0.000001 15 H 0.387550 -0.023423 -0.018276 -0.001482 -0.000000 -0.000024 16 H 0.448568 -0.051198 -0.006987 0.000285 0.000073 -0.000028 17 Br -0.032759 -0.016936 -0.005721 0.001523 0.000049 -0.000019 18 Cl -0.154670 0.187405 -0.008927 -0.001226 0.000010 -0.000032 7 8 9 10 11 12 1 C -0.001594 -0.014070 -0.011509 -0.066910 -0.058418 -0.525562 2 C -0.017811 -0.054385 -0.061179 0.472758 0.461892 0.117923 3 C -0.044831 0.434370 0.441353 -0.061177 -0.049185 -0.163530 4 C 0.433251 -0.027988 -0.026578 0.001382 0.000454 -0.056386 5 H -0.035655 0.008083 -0.007559 0.003993 -0.000253 -0.000433 6 H -0.029059 -0.005249 -0.005235 -0.000235 -0.000210 0.000529 7 H 0.573702 -0.007534 0.008112 -0.000184 0.004069 -0.000663 8 H -0.007534 0.607745 -0.046025 0.008857 -0.008595 -0.003081 9 H 0.008112 -0.046025 0.607693 -0.008354 0.008731 -0.006906 10 H -0.000184 0.008857 -0.008354 0.592394 -0.044873 -0.014389 11 H 0.004069 -0.008595 0.008731 -0.044873 0.589512 -0.023031 12 C -0.000663 -0.003081 -0.006906 -0.014389 -0.023031 6.038512 13 H 0.000009 0.000047 0.000055 0.001815 0.001898 0.438227 14 H 0.000001 0.000011 0.000008 0.000012 0.000228 0.446081 15 H 0.000076 0.004183 -0.000110 0.008073 -0.007785 -0.005595 16 H 0.000002 -0.000281 0.004017 -0.007938 0.008388 -0.051645 17 Br 0.000040 0.000585 0.000023 0.000893 0.004394 0.077439 18 Cl 0.000018 0.000037 0.000085 0.001112 -0.000283 -0.072623 13 14 15 16 17 18 1 C -0.038211 -0.047702 0.387550 0.448568 -0.032759 -0.154670 2 C -0.003934 0.000883 -0.023423 -0.051198 -0.016936 0.187405 3 C -0.000902 -0.000896 -0.018276 -0.006987 -0.005721 -0.008927 4 C 0.000202 -0.000232 -0.001482 0.000285 0.001523 -0.001226 5 H 0.000006 0.000001 -0.000000 0.000073 0.000049 0.000010 6 H 0.000000 -0.000001 -0.000024 -0.000028 -0.000019 -0.000032 7 H 0.000009 0.000001 0.000076 0.000002 0.000040 0.000018 8 H 0.000047 0.000011 0.004183 -0.000281 0.000585 0.000037 9 H 0.000055 0.000008 -0.000110 0.004017 0.000023 0.000085 10 H 0.001815 0.000012 0.008073 -0.007938 0.000893 0.001112 11 H 0.001898 0.000228 -0.007785 0.008388 0.004394 -0.000283 12 C 0.438227 0.446081 -0.005595 -0.051645 0.077439 -0.072623 13 H 0.494414 -0.024414 0.003904 0.002899 -0.029677 -0.044325 14 H -0.024414 0.489176 -0.003219 -0.002677 -0.024170 -0.035262 15 H 0.003904 -0.003219 0.559734 -0.036956 -0.013535 0.006248 16 H 0.002899 -0.002677 -0.036956 0.554761 0.007569 -0.009377 17 Br -0.029677 -0.024170 -0.013535 0.007569 35.728201 0.006016 18 Cl -0.044325 -0.035262 0.006248 -0.009377 0.006016 17.867517 Mulliken charges: 1 1 C 0.077440 2 C -0.248788 3 C -0.100296 4 C -0.555579 5 H 0.118087 6 H 0.117762 7 H 0.118051 8 H 0.103290 9 H 0.103379 10 H 0.112770 11 H 0.113066 12 C -0.194868 13 H 0.197989 14 H 0.202174 15 H 0.140637 16 H 0.140523 17 Br -0.703916 18 Cl -0.741721 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358600 2 C -0.022952 3 C 0.106373 4 C -0.201679 12 C 0.205295 17 Br -0.703916 18 Cl -0.741721 APT charges: 1 1 C -0.261213 2 C -0.940048 3 C -0.324763 4 C -1.461775 5 H 0.352445 6 H 0.633884 7 H 0.351640 8 H 0.249975 9 H 0.250822 10 H 0.328384 11 H 0.322977 12 C -0.720473 13 H 0.512762 14 H 0.507069 15 H 0.285368 16 H 0.281607 17 Br -0.676016 18 Cl -0.692646 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.305763 2 C -0.288687 3 C 0.176034 4 C -0.123805 12 C 0.299359 17 Br -0.676016 18 Cl -0.692646 Electronic spatial extent (au): = 2986.9286 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.0343 Y= -5.4620 Z= 5.3749 Tot= 11.1028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.3158 YY= -105.2120 ZZ= -75.7948 XY= -12.9717 XZ= -7.1642 YZ= 6.0393 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2083 YY= -12.1045 ZZ= 17.3127 XY= -12.9717 XZ= -7.1642 YZ= 6.0393 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 166.5209 YYY= -74.6941 ZZZ= 172.3595 XYY= 34.5746 XXY= 40.5796 XXZ= 82.2925 XZZ= 32.7679 YZZ= -0.1945 YYZ= 90.8447 XYZ= 9.2547 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2133.5893 YYYY= -1747.4807 ZZZZ= -461.2386 XXXY= -48.4012 XXXZ= -128.8843 YYYX= 29.3737 YYYZ= 77.9924 ZZZX= -63.0125 ZZZY= -5.1694 XXYY= -586.0812 XXZZ= -415.3363 YYZZ= -355.8937 XXYZ= -35.6463 YYXZ= -23.6388 ZZXY= 6.1775 N-N= 5.358829278305D+02 E-N=-8.792488289938D+03 KE= 3.226824536234D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 193.472 60.429 226.172 2.642 -3.309 143.561 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010794 0.000001608 -0.000037914 2 6 0.000000818 -0.000001870 0.000006143 3 6 0.000010322 -0.000007610 0.000008437 4 6 0.000000135 0.000001546 -0.000006162 5 1 0.000004158 0.000004464 0.000002863 6 1 -0.000010028 0.000007937 -0.000000432 7 1 0.000002755 0.000001224 -0.000001312 8 1 -0.000000639 0.000004861 -0.000003739 9 1 -0.000007004 -0.000005729 0.000002912 10 1 0.000008595 -0.000006271 -0.000011292 11 1 0.000006170 0.000003829 -0.000014077 12 6 0.000025492 -0.000058484 0.000033080 13 1 -0.000002137 -0.000005977 -0.000014157 14 1 -0.000013451 -0.000003877 0.000016001 15 1 0.000004901 0.000015871 0.000010586 16 1 -0.000018740 -0.000013490 0.000027563 17 35 -0.000008450 0.000013421 -0.000011389 18 17 0.000007897 0.000048548 -0.000007110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058484 RMS 0.000015577 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 0.0922 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854950 0.194273 0.799840 2 6 0 1.756358 -0.546967 -0.181550 3 6 0 2.875914 -1.321144 0.511103 4 6 0 3.776159 -2.066897 -0.472304 5 1 0 4.250763 -1.373491 -1.172057 6 1 0 4.567847 -2.613000 0.045651 7 1 0 3.201256 -2.788240 -1.059568 8 1 0 2.436605 -2.032595 1.218922 9 1 0 3.478446 -0.627647 1.107869 10 1 0 2.188189 0.174727 -0.882626 11 1 0 1.146086 -1.236581 -0.773530 12 6 0 -0.246698 0.960449 0.148611 13 1 0 -0.337499 1.018263 -0.918725 14 1 0 -0.955254 1.510011 0.740310 15 1 0 0.412286 -0.501855 1.516600 16 1 0 1.440289 0.899672 1.395858 17 35 0 -2.050580 -0.873695 -0.063753 18 17 0 0.904472 3.144054 -0.167732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524828 0.000000 3 C 2.542469 1.527260 0.000000 4 C 3.907007 2.544469 1.527638 0.000000 5 H 4.228215 2.808256 2.173931 1.093487 0.000000 6 H 4.715420 3.496367 2.179031 1.092371 1.766277 7 H 4.225864 2.807481 2.173759 1.093494 1.765116 8 H 2.763368 2.152010 1.095520 2.157737 3.072843 9 H 2.766435 2.152834 1.095496 2.158013 2.520083 10 H 2.146765 1.094910 2.157099 2.777569 2.595180 11 H 2.146531 1.094733 2.156325 2.774427 3.133143 12 C 1.491561 2.528546 3.884298 5.072843 5.236276 13 H 2.248191 2.716176 4.224128 5.161365 5.180426 14 H 2.238650 3.526163 4.769258 6.054005 6.250948 15 H 1.092836 2.166167 2.784192 4.209601 4.766816 16 H 1.093365 2.163535 2.788518 4.212701 4.433985 17 Br 3.213792 3.822749 4.980062 5.961673 6.417559 18 Cl 3.104812 3.788079 4.928021 5.957631 5.710915 6 7 8 9 10 6 H 0.000000 7 H 1.766293 0.000000 8 H 2.501125 2.519366 0.000000 9 H 2.501345 3.072910 1.752610 0.000000 10 H 3.780990 3.136365 3.057856 2.504124 0.000000 11 H 3.778100 2.590982 2.503786 3.057837 1.757747 12 C 5.996664 5.234572 4.159807 4.161600 2.758529 13 H 6.178876 5.199239 4.644666 4.623585 2.663073 14 H 6.927223 6.244285 4.927864 4.935826 3.781288 15 H 4.887669 4.431992 2.555318 3.095839 3.060700 16 H 4.893213 4.767684 3.101957 2.563147 2.505272 17 Br 6.844029 5.677932 4.808653 5.657152 4.442624 18 Cl 6.827116 6.423605 5.573862 4.741121 3.312991 11 12 13 14 15 11 H 0.000000 12 C 2.759915 0.000000 13 H 2.703040 1.072751 0.000000 14 H 3.775064 1.074327 1.837345 0.000000 15 H 2.514554 2.108076 2.967111 2.553507 0.000000 16 H 3.058820 2.098867 2.920940 2.557516 1.742310 17 Br 3.294563 2.581313 2.691678 2.743777 2.949829 18 Cl 4.428921 2.488654 2.573999 2.636896 4.046217 16 17 18 16 H 0.000000 17 Br 4.178692 0.000000 18 Cl 2.787323 4.988533 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9418485 0.6366098 0.3963902 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.9929191475 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.9649687628 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.854950 0.194273 0.799840 2 C 2 1.9255 1.100 1.756358 -0.546967 -0.181550 3 C 3 1.9255 1.100 2.875914 -1.321144 0.511103 4 C 4 1.9255 1.100 3.776159 -2.066897 -0.472304 5 H 5 1.4430 1.100 4.250763 -1.373491 -1.172057 6 H 6 1.4430 1.100 4.567847 -2.613000 0.045651 7 H 7 1.4430 1.100 3.201256 -2.788240 -1.059568 8 H 8 1.4430 1.100 2.436605 -2.032595 1.218922 9 H 9 1.4430 1.100 3.478446 -0.627647 1.107869 10 H 10 1.4430 1.100 2.188189 0.174727 -0.882626 11 H 11 1.4430 1.100 1.146086 -1.236581 -0.773530 12 C 12 1.9255 1.100 -0.246698 0.960449 0.148611 13 H 13 1.4430 1.100 -0.337499 1.018263 -0.918725 14 H 14 1.4430 1.100 -0.955254 1.510011 0.740310 15 H 15 1.4430 1.100 0.412286 -0.501855 1.516600 16 H 16 1.4430 1.100 1.440289 0.899672 1.395858 17 Br 17 2.0945 1.100 -2.050580 -0.873695 -0.063753 18 Cl 18 1.9735 1.100 0.904472 3.144054 -0.167732 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.06D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 1.618884 0.371517 1.511404 Rot= 1.000000 0.000003 -0.000001 -0.000010 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7824675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 848 506. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 790 102. Error on total polarization charges = 0.03251 SCF Done: E(RB3LYP) = -3231.79470687 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.71699889D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.05D-01 1.86D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.18D-03 1.63D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.28D-04 1.68D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 7.95D-07 1.13D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.84D-09 7.15D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.59D-12 1.32D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.30D-15 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202827 -0.000250857 -0.000019525 2 6 -0.000051403 -0.000079275 0.000009555 3 6 0.000016020 -0.000004333 0.000007869 4 6 0.000011333 0.000012135 -0.000006153 5 1 0.000003977 0.000005126 0.000001853 6 1 -0.000008127 0.000009866 -0.000000645 7 1 0.000003803 0.000001124 -0.000000285 8 1 0.000002819 0.000004659 -0.000002413 9 1 -0.000008150 -0.000002746 0.000001406 10 1 -0.000002951 -0.000005898 -0.000007772 11 1 0.000011885 -0.000008045 -0.000017980 12 6 -0.000762913 -0.001089873 0.000035075 13 1 0.000003983 -0.000007240 0.000033445 14 1 -0.000010606 -0.000037641 0.000005323 15 1 0.000044041 0.000003207 0.000033388 16 1 -0.000063242 0.000004255 -0.000016499 17 35 0.000690483 0.000606489 0.000083608 18 17 0.000321874 0.000839047 -0.000140249 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089873 RMS 0.000257306 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 = 0.09225 NET REACTION COORDINATE UP TO THIS POINT = 0.09225 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853150 0.191860 0.799832 2 6 0 1.755962 -0.547648 -0.181538 3 6 0 2.875948 -1.321170 0.511121 4 6 0 3.776288 -2.066745 -0.472314 5 1 0 4.250885 -1.373269 -1.172003 6 1 0 4.567981 -2.612787 0.045664 7 1 0 3.201453 -2.788109 -1.059616 8 1 0 2.436867 -2.032732 1.218955 9 1 0 3.478234 -0.627473 1.107885 10 1 0 2.187151 0.174830 -0.882189 11 1 0 1.146841 -1.237762 -0.774184 12 6 0 -0.253812 0.950592 0.149028 13 1 0 -0.337344 1.018475 -0.918367 14 1 0 -0.956733 1.507539 0.740642 15 1 0 0.416089 -0.504301 1.520022 16 1 0 1.436062 0.902272 1.392259 17 35 0 -2.049611 -0.872854 -0.063631 18 17 0 0.905468 3.146632 -0.168164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524804 0.000000 3 C 2.542503 1.527246 0.000000 4 C 3.906966 2.544391 1.527625 0.000000 5 H 4.228754 2.808435 2.173953 1.093489 0.000000 6 H 4.715377 3.496265 2.178968 1.092355 1.766258 7 H 4.225197 2.807157 2.173724 1.093492 1.765138 8 H 2.762722 2.151857 1.095510 2.157683 3.072822 9 H 2.767177 2.152952 1.095487 2.158094 2.520137 10 H 2.146867 1.094902 2.157260 2.778132 2.596074 11 H 2.146531 1.094767 2.156102 2.773505 3.132365 12 C 1.491505 2.528476 3.884252 5.072681 5.238105 13 H 2.247838 2.716172 4.224052 5.161348 5.180406 14 H 2.238346 3.526035 4.769037 6.053780 6.251123 15 H 1.092857 2.166205 2.781377 4.207323 4.765266 16 H 1.093363 2.163664 2.791661 4.215252 4.435848 17 Br 3.210172 3.821263 4.979202 5.960998 6.416787 18 Cl 3.109732 3.790940 4.930059 5.959314 5.712181 6 7 8 9 10 6 H 0.000000 7 H 1.766290 0.000000 8 H 2.500944 2.519340 0.000000 9 H 2.501467 3.072949 1.752580 0.000000 10 H 3.781544 3.136766 3.057858 2.504193 0.000000 11 H 3.777174 2.589687 2.503746 3.057782 1.757648 12 C 5.996502 5.232357 4.157490 4.163876 2.761071 13 H 6.178805 5.199338 4.644810 4.623146 2.661977 14 H 6.926943 6.243719 4.927354 4.935795 3.780700 15 H 4.884429 4.430413 2.551526 3.092209 3.060799 16 H 4.896721 4.769404 3.105785 2.567383 2.503281 17 Br 6.843379 5.677487 4.808204 5.655946 4.440476 18 Cl 6.828663 6.425527 5.576298 4.742499 3.314234 11 12 13 14 15 11 H 0.000000 12 C 2.757361 0.000000 13 H 2.704478 1.072808 0.000000 14 H 3.775765 1.074381 1.837155 0.000000 15 H 2.517010 2.108342 2.971910 2.557259 0.000000 16 H 3.058900 2.098484 2.915041 2.552728 1.742159 17 Br 3.294746 2.568087 2.690642 2.739984 2.953551 18 Cl 4.432656 2.503425 2.576129 2.642035 4.052010 16 17 18 16 H 0.000000 17 Br 4.173800 0.000000 18 Cl 2.784529 4.989959 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9414157 0.6368276 0.3964012 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.0798711128 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.0519249258 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.853150 0.191860 0.799832 2 C 2 1.9255 1.100 1.755962 -0.547648 -0.181538 3 C 3 1.9255 1.100 2.875948 -1.321170 0.511121 4 C 4 1.9255 1.100 3.776288 -2.066745 -0.472314 5 H 5 1.4430 1.100 4.250885 -1.373269 -1.172003 6 H 6 1.4430 1.100 4.567981 -2.612787 0.045664 7 H 7 1.4430 1.100 3.201453 -2.788109 -1.059616 8 H 8 1.4430 1.100 2.436867 -2.032732 1.218955 9 H 9 1.4430 1.100 3.478234 -0.627473 1.107885 10 H 10 1.4430 1.100 2.187151 0.174830 -0.882189 11 H 11 1.4430 1.100 1.146841 -1.237762 -0.774184 12 C 12 1.9255 1.100 -0.253812 0.950592 0.149028 13 H 13 1.4430 1.100 -0.337344 1.018475 -0.918367 14 H 14 1.4430 1.100 -0.956733 1.507539 0.740642 15 H 15 1.4430 1.100 0.416089 -0.504301 1.520022 16 H 16 1.4430 1.100 1.436062 0.902272 1.392259 17 Br 17 2.0945 1.100 -2.049611 -0.872854 -0.063631 18 Cl 18 1.9735 1.100 0.905468 3.146632 -0.168164 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.06D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000114 -0.000137 -0.000004 Rot= 1.000000 -0.000006 0.000002 -0.000012 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7824675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 934 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1313 109. Error on total polarization charges = 0.03247 SCF Done: E(RB3LYP) = -3231.79476772 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.71617361D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.05D-01 1.85D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.16D-03 1.61D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.27D-04 1.66D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 7.74D-07 1.11D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.81D-09 7.15D-06. 43 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.52D-12 1.35D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.11D-15 6.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388749 -0.000519056 0.000019637 2 6 -0.000092305 -0.000146875 0.000004087 3 6 0.000007746 -0.000002635 0.000001328 4 6 0.000029312 0.000028694 -0.000000434 5 1 0.000001374 0.000003059 -0.000000149 6 1 0.000003428 0.000003199 -0.000000504 7 1 0.000003046 0.000001828 -0.000000030 8 1 0.000005387 -0.000002248 0.000001014 9 1 -0.000003063 0.000003937 -0.000000855 10 1 -0.000020879 0.000002901 0.000008737 11 1 0.000012871 -0.000022043 -0.000009908 12 6 -0.001561739 -0.002093754 0.000045556 13 1 0.000006653 0.000000803 0.000050482 14 1 -0.000011282 -0.000055249 -0.000007470 15 1 0.000073605 -0.000036699 0.000053490 16 1 -0.000081577 0.000042329 -0.000078314 17 35 0.001397286 0.001202638 0.000179143 18 17 0.000618887 0.001589169 -0.000265809 ------------------------------------------------------------------- Cartesian Forces: Max 0.002093754 RMS 0.000504041 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 = 0.09219 NET REACTION COORDINATE UP TO THIS POINT = 0.18444 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851319 0.189461 0.799849 2 6 0 1.755516 -0.548339 -0.181516 3 6 0 2.875984 -1.321172 0.511126 4 6 0 3.776420 -2.066619 -0.472316 5 1 0 4.250945 -1.373120 -1.172031 6 1 0 4.568170 -2.612597 0.045641 7 1 0 3.201616 -2.788031 -1.059594 8 1 0 2.437183 -2.032838 1.219027 9 1 0 3.478071 -0.627233 1.107813 10 1 0 2.185963 0.174991 -0.881715 11 1 0 1.147514 -1.239015 -0.774711 12 6 0 -0.261010 0.940780 0.149369 13 1 0 -0.337193 1.018720 -0.917946 14 1 0 -0.958183 1.505173 0.740818 15 1 0 0.419920 -0.506726 1.523447 16 1 0 1.431939 0.905048 1.388279 17 35 0 -2.048612 -0.871997 -0.063501 18 17 0 0.906452 3.149149 -0.168587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524795 0.000000 3 C 2.542566 1.527243 0.000000 4 C 3.906983 2.544364 1.527623 0.000000 5 H 4.229354 2.808656 2.173990 1.093488 0.000000 6 H 4.715437 3.496253 2.178979 1.092356 1.766256 7 H 4.224558 2.806857 2.173677 1.093494 1.765136 8 H 2.762117 2.151727 1.095508 2.157623 3.072803 9 H 2.767970 2.153087 1.095489 2.158159 2.520192 10 H 2.146892 1.094883 2.157461 2.778843 2.597129 11 H 2.146513 1.094798 2.155860 2.772637 3.131634 12 C 1.491603 2.528505 3.884331 5.072650 5.240035 13 H 2.247454 2.716143 4.223961 5.161367 5.180393 14 H 2.238052 3.525872 4.768838 6.053582 6.251286 15 H 1.092875 2.166207 2.778555 4.205048 4.763717 16 H 1.093359 2.163630 2.794767 4.217726 4.437571 17 Br 3.206504 3.819696 4.978313 5.960306 6.415947 18 Cl 3.114588 3.793743 4.932021 5.960973 5.713445 6 7 8 9 10 6 H 0.000000 7 H 1.766293 0.000000 8 H 2.500811 2.519283 0.000000 9 H 2.501639 3.072967 1.752581 0.000000 10 H 3.782267 3.137306 3.057898 2.504261 0.000000 11 H 3.776320 2.588425 2.503676 3.057722 1.757623 12 C 5.996518 5.230239 4.155336 4.166293 2.763557 13 H 6.178798 5.199479 4.644978 4.622672 2.660735 14 H 6.926751 6.243157 4.926938 4.935806 3.779901 15 H 4.881248 4.428803 2.547753 3.088618 3.060793 16 H 4.900250 4.771025 3.109717 2.571615 2.500882 17 Br 6.842763 5.676996 4.807785 5.654742 4.438163 18 Cl 6.830211 6.427424 5.578674 4.743783 3.315316 11 12 13 14 15 11 H 0.000000 12 C 2.754882 0.000000 13 H 2.705964 1.072865 0.000000 14 H 3.776421 1.074431 1.836780 0.000000 15 H 2.519360 2.108798 2.976677 2.561135 0.000000 16 H 3.058829 2.098154 2.908853 2.547947 1.742286 17 Br 3.294806 2.554799 2.689580 2.736221 2.957275 18 Cl 4.436382 2.518125 2.578162 2.646986 4.057722 16 17 18 16 H 0.000000 17 Br 4.168908 0.000000 18 Cl 2.781359 4.991298 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9409987 0.6370581 0.3964186 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.1744792879 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.1465386628 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.851319 0.189461 0.799849 2 C 2 1.9255 1.100 1.755516 -0.548339 -0.181516 3 C 3 1.9255 1.100 2.875984 -1.321172 0.511126 4 C 4 1.9255 1.100 3.776420 -2.066619 -0.472316 5 H 5 1.4430 1.100 4.250945 -1.373120 -1.172031 6 H 6 1.4430 1.100 4.568170 -2.612597 0.045641 7 H 7 1.4430 1.100 3.201616 -2.788031 -1.059594 8 H 8 1.4430 1.100 2.437183 -2.032838 1.219027 9 H 9 1.4430 1.100 3.478071 -0.627233 1.107813 10 H 10 1.4430 1.100 2.185963 0.174991 -0.881715 11 H 11 1.4430 1.100 1.147514 -1.239015 -0.774711 12 C 12 1.9255 1.100 -0.261010 0.940780 0.149369 13 H 13 1.4430 1.100 -0.337193 1.018720 -0.917946 14 H 14 1.4430 1.100 -0.958183 1.505173 0.740818 15 H 15 1.4430 1.100 0.419920 -0.506726 1.523447 16 H 16 1.4430 1.100 1.431939 0.905048 1.388279 17 Br 17 2.0945 1.100 -2.048612 -0.871997 -0.063501 18 Cl 18 1.9735 1.100 0.906452 3.149149 -0.168587 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.06D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000116 -0.000135 -0.000008 Rot= 1.000000 -0.000002 0.000000 -0.000011 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7824675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1282. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1397 770. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 791 104. Error on total polarization charges = 0.03244 SCF Done: E(RB3LYP) = -3231.79486783 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.71533185D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.05D-01 1.84D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.13D-03 1.59D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.26D-04 1.61D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 7.53D-07 1.09D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.77D-09 7.11D-06. 43 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.46D-12 1.37D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.95D-15 6.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000587698 -0.000760965 0.000018890 2 6 -0.000147744 -0.000221551 0.000007992 3 6 0.000011782 0.000001993 0.000000191 4 6 0.000040780 0.000039199 -0.000000782 5 1 0.000001289 0.000003626 -0.000001192 6 1 0.000005226 0.000005253 -0.000000557 7 1 0.000004223 0.000001639 0.000001006 8 1 0.000008819 -0.000002403 0.000002265 9 1 -0.000004237 0.000006954 -0.000002439 10 1 -0.000032522 0.000003584 0.000012287 11 1 0.000018007 -0.000033815 -0.000013758 12 6 -0.002318354 -0.003108280 0.000071496 13 1 0.000006620 0.000001186 0.000055207 14 1 -0.000024268 -0.000077576 -0.000007094 15 1 0.000106266 -0.000055916 0.000083318 16 1 -0.000119263 0.000066875 -0.000115316 17 35 0.002123570 0.001815670 0.000277615 18 17 0.000907504 0.002314526 -0.000389129 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108280 RMS 0.000749345 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 = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 0.27665 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849455 0.187081 0.799856 2 6 0 1.755043 -0.549037 -0.181490 3 6 0 2.876019 -1.321160 0.511126 4 6 0 3.776544 -2.066498 -0.472319 5 1 0 4.250983 -1.372994 -1.172085 6 1 0 4.568363 -2.612393 0.045623 7 1 0 3.201770 -2.787980 -1.059545 8 1 0 2.437521 -2.032918 1.219121 9 1 0 3.477914 -0.626961 1.107708 10 1 0 2.184734 0.175125 -0.881264 11 1 0 1.148165 -1.240297 -0.775215 12 6 0 -0.268236 0.930984 0.149678 13 1 0 -0.337086 1.018902 -0.917435 14 1 0 -0.959634 1.502727 0.740961 15 1 0 0.423717 -0.509080 1.526849 16 1 0 1.427749 0.907848 1.384227 17 35 0 -2.047590 -0.871125 -0.063367 18 17 0 0.907423 3.151622 -0.169005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524795 0.000000 3 C 2.542660 1.527245 0.000000 4 C 3.907032 2.544353 1.527625 0.000000 5 H 4.229985 2.808897 2.174031 1.093487 0.000000 6 H 4.715527 3.496253 2.178991 1.092357 1.766254 7 H 4.223949 2.806575 2.173633 1.093497 1.765134 8 H 2.761545 2.151601 1.095508 2.157563 3.072785 9 H 2.768796 2.153227 1.095490 2.158224 2.520249 10 H 2.146923 1.094865 2.157660 2.779563 2.598198 11 H 2.146505 1.094829 2.155619 2.771773 3.130910 12 C 1.491763 2.528595 3.884474 5.072674 5.242014 13 H 2.246974 2.716073 4.223828 5.161373 5.180385 14 H 2.237676 3.525638 4.768584 6.053329 6.251403 15 H 1.092892 2.166206 2.775780 4.202817 4.762201 16 H 1.093352 2.163586 2.797904 4.220229 4.439326 17 Br 3.202784 3.818077 4.977400 5.959589 6.415073 18 Cl 3.119384 3.796511 4.933936 5.962603 5.714693 6 7 8 9 10 6 H 0.000000 7 H 1.766297 0.000000 8 H 2.500675 2.519228 0.000000 9 H 2.501808 3.072986 1.752582 0.000000 10 H 3.782997 3.137855 3.057936 2.504330 0.000000 11 H 3.775470 2.587172 2.503609 3.057664 1.757595 12 C 5.996585 5.228179 4.153257 4.168771 2.766085 13 H 6.178771 5.199620 4.645096 4.622152 2.659482 14 H 6.926504 6.242537 4.926467 4.935777 3.779046 15 H 4.878119 4.427234 2.544049 3.085076 3.060773 16 H 4.903816 4.772663 3.113680 2.575903 2.498472 17 Br 6.842129 5.676485 4.807365 5.653515 4.435782 18 Cl 6.831721 6.429305 5.580999 4.745009 3.316379 11 12 13 14 15 11 H 0.000000 12 C 2.752468 0.000000 13 H 2.707430 1.072939 0.000000 14 H 3.777008 1.074494 1.836282 0.000000 15 H 2.521706 2.109309 2.981287 2.564887 0.000000 16 H 3.058739 2.097859 2.902520 2.543082 1.742442 17 Br 3.294825 2.541474 2.688393 2.732356 2.960950 18 Cl 4.440091 2.532778 2.580203 2.651942 4.063328 16 17 18 16 H 0.000000 17 Br 4.163923 0.000000 18 Cl 2.778092 4.992571 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9405952 0.6372985 0.3964414 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.2767509161 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.2488170785 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.849455 0.187081 0.799856 2 C 2 1.9255 1.100 1.755043 -0.549037 -0.181490 3 C 3 1.9255 1.100 2.876019 -1.321160 0.511126 4 C 4 1.9255 1.100 3.776544 -2.066498 -0.472319 5 H 5 1.4430 1.100 4.250983 -1.372994 -1.172085 6 H 6 1.4430 1.100 4.568363 -2.612393 0.045623 7 H 7 1.4430 1.100 3.201770 -2.787980 -1.059545 8 H 8 1.4430 1.100 2.437521 -2.032918 1.219121 9 H 9 1.4430 1.100 3.477914 -0.626961 1.107708 10 H 10 1.4430 1.100 2.184734 0.175125 -0.881264 11 H 11 1.4430 1.100 1.148165 -1.240297 -0.775215 12 C 12 1.9255 1.100 -0.268236 0.930984 0.149678 13 H 13 1.4430 1.100 -0.337086 1.018902 -0.917435 14 H 14 1.4430 1.100 -0.959634 1.502727 0.740961 15 H 15 1.4430 1.100 0.423717 -0.509080 1.526849 16 H 16 1.4430 1.100 1.427749 0.907848 1.384227 17 Br 17 2.0945 1.100 -2.047590 -0.871125 -0.063367 18 Cl 18 1.9735 1.100 0.907423 3.151622 -0.169005 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.06D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000120 -0.000136 -0.000009 Rot= 1.000000 -0.000001 -0.000000 -0.000011 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7805307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1006. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 962 335. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 949 332. Error on total polarization charges = 0.03241 SCF Done: E(RB3LYP) = -3231.79500657 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.71456018D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.05D-01 1.82D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.10D-03 1.57D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.25D-04 1.55D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 7.32D-07 1.07D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.73D-09 7.05D-06. 43 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.40D-12 1.37D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.82D-15 6.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 308 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000789052 -0.000999417 0.000015242 2 6 -0.000204426 -0.000295135 0.000011826 3 6 0.000014581 0.000007349 -0.000000713 4 6 0.000051115 0.000050509 -0.000000822 5 1 0.000001088 0.000004283 -0.000002202 6 1 0.000006957 0.000007377 -0.000000613 7 1 0.000005324 0.000001519 0.000002048 8 1 0.000012169 -0.000002478 0.000003570 9 1 -0.000005512 0.000010038 -0.000004031 10 1 -0.000044044 0.000004127 0.000015617 11 1 0.000023119 -0.000045494 -0.000017575 12 6 -0.003062646 -0.004101436 0.000094042 13 1 0.000005324 0.000000289 0.000061051 14 1 -0.000037508 -0.000101058 -0.000006226 15 1 0.000137494 -0.000074593 0.000111638 16 1 -0.000157102 0.000091077 -0.000151690 17 35 0.002859818 0.002434519 0.000377483 18 17 0.001183300 0.003008524 -0.000508647 ------------------------------------------------------------------- Cartesian Forces: Max 0.004101436 RMS 0.000991058 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 = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 0.36887 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847561 0.184709 0.799852 2 6 0 1.754549 -0.549741 -0.181461 3 6 0 2.876052 -1.321138 0.511124 4 6 0 3.776663 -2.066379 -0.472321 5 1 0 4.251007 -1.372877 -1.172152 6 1 0 4.568559 -2.612178 0.045607 7 1 0 3.201918 -2.787942 -1.059480 8 1 0 2.437871 -2.032982 1.219227 9 1 0 3.477757 -0.626669 1.107586 10 1 0 2.183477 0.175242 -0.880828 11 1 0 1.148806 -1.241599 -0.775708 12 6 0 -0.275483 0.921204 0.149962 13 1 0 -0.337035 1.019012 -0.916828 14 1 0 -0.961087 1.500187 0.741088 15 1 0 0.427476 -0.511386 1.530213 16 1 0 1.423491 0.910650 1.380121 17 35 0 -2.046549 -0.870240 -0.063229 18 17 0 0.908383 3.154060 -0.169418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524801 0.000000 3 C 2.542777 1.527251 0.000000 4 C 3.907103 2.544353 1.527628 0.000000 5 H 4.230641 2.809151 2.174074 1.093486 0.000000 6 H 4.715642 3.496263 2.179006 1.092358 1.766251 7 H 4.223359 2.806303 2.173592 1.093500 1.765133 8 H 2.760998 2.151478 1.095507 2.157502 3.072767 9 H 2.769650 2.153371 1.095492 2.158290 2.520307 10 H 2.146962 1.094849 2.157856 2.780284 2.599274 11 H 2.146506 1.094861 2.155375 2.770909 3.130185 12 C 1.491982 2.528745 3.884676 5.072748 5.244035 13 H 2.246402 2.715967 4.223657 5.161369 5.180392 14 H 2.237218 3.525334 4.768269 6.053017 6.251473 15 H 1.092907 2.166200 2.773043 4.200619 4.760708 16 H 1.093342 2.163534 2.801065 4.222754 4.441108 17 Br 3.199015 3.816417 4.976464 5.958850 6.414169 18 Cl 3.124137 3.799248 4.935814 5.964206 5.715923 6 7 8 9 10 6 H 0.000000 7 H 1.766300 0.000000 8 H 2.500537 2.519174 0.000000 9 H 2.501978 3.073006 1.752582 0.000000 10 H 3.783729 3.138407 3.057973 2.504398 0.000000 11 H 3.774620 2.585919 2.503546 3.057605 1.757565 12 C 5.996700 5.226168 4.151244 4.171302 2.768659 13 H 6.178728 5.199754 4.645159 4.621597 2.658237 14 H 6.926198 6.241851 4.925932 4.935704 3.778144 15 H 4.875033 4.425692 2.540404 3.081578 3.060738 16 H 4.907412 4.774310 3.117662 2.580239 2.496055 17 Br 6.841479 5.675958 4.806941 5.652264 4.433353 18 Cl 6.833200 6.431167 5.583285 4.746191 3.317427 11 12 13 14 15 11 H 0.000000 12 C 2.750123 0.000000 13 H 2.708874 1.073031 0.000000 14 H 3.777526 1.074572 1.835662 0.000000 15 H 2.524044 2.109871 2.985733 2.568511 0.000000 16 H 3.058630 2.097597 2.896060 2.538134 1.742629 17 Br 3.294818 2.528121 2.687069 2.728383 2.964562 18 Cl 4.443783 2.547388 2.582270 2.656922 4.068846 16 17 18 16 H 0.000000 17 Br 4.158846 0.000000 18 Cl 2.774761 4.993784 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9402032 0.6375474 0.3964689 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.3862718078 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.3583457824 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.847561 0.184709 0.799852 2 C 2 1.9255 1.100 1.754549 -0.549741 -0.181461 3 C 3 1.9255 1.100 2.876052 -1.321138 0.511124 4 C 4 1.9255 1.100 3.776663 -2.066379 -0.472321 5 H 5 1.4430 1.100 4.251007 -1.372877 -1.172152 6 H 6 1.4430 1.100 4.568559 -2.612178 0.045607 7 H 7 1.4430 1.100 3.201918 -2.787942 -1.059480 8 H 8 1.4430 1.100 2.437871 -2.032982 1.219227 9 H 9 1.4430 1.100 3.477757 -0.626669 1.107586 10 H 10 1.4430 1.100 2.183477 0.175242 -0.880828 11 H 11 1.4430 1.100 1.148806 -1.241599 -0.775708 12 C 12 1.9255 1.100 -0.275483 0.921204 0.149962 13 H 13 1.4430 1.100 -0.337035 1.019012 -0.916828 14 H 14 1.4430 1.100 -0.961087 1.500187 0.741088 15 H 15 1.4430 1.100 0.427476 -0.511386 1.530213 16 H 16 1.4430 1.100 1.423491 0.910650 1.380121 17 Br 17 2.0945 1.100 -2.046549 -0.870240 -0.063229 18 Cl 18 1.9735 1.100 0.908383 3.154060 -0.169418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.06D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000124 -0.000139 -0.000009 Rot= 1.000000 -0.000000 -0.000000 -0.000011 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7795632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 764 113. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 558. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 801 485. Error on total polarization charges = 0.03239 SCF Done: E(RB3LYP) = -3231.79518313 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.71385569D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.05D-01 1.80D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.07D-03 1.55D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.23D-04 1.42D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 7.12D-07 1.05D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.70D-09 6.95D-06. 43 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.35D-12 1.34D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.71D-15 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 308 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000992154 -0.001233296 0.000009513 2 6 -0.000262463 -0.000367580 0.000015662 3 6 0.000016365 0.000013293 -0.000001617 4 6 0.000060812 0.000062283 -0.000000654 5 1 0.000000823 0.000004985 -0.000003201 6 1 0.000008650 0.000009546 -0.000000663 7 1 0.000006391 0.000001429 0.000003097 8 1 0.000015456 -0.000002499 0.000004897 9 1 -0.000006858 0.000013165 -0.000005629 10 1 -0.000055500 0.000004546 0.000018835 11 1 0.000028186 -0.000057067 -0.000021424 12 6 -0.003792169 -0.005068097 0.000113009 13 1 0.000002781 -0.000002142 0.000068438 14 1 -0.000050592 -0.000125934 -0.000005336 15 1 0.000167153 -0.000092449 0.000138399 16 1 -0.000195307 0.000114324 -0.000187759 17 35 0.003602518 0.003055639 0.000478402 18 17 0.001445907 0.003669853 -0.000623970 ------------------------------------------------------------------- Cartesian Forces: Max 0.005068097 RMS 0.001228236 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 = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 0.46110 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845637 0.182339 0.799838 2 6 0 1.754037 -0.550450 -0.181430 3 6 0 2.876082 -1.321109 0.511121 4 6 0 3.776778 -2.066259 -0.472322 5 1 0 4.251021 -1.372765 -1.172229 6 1 0 4.568755 -2.611955 0.045593 7 1 0 3.202063 -2.787913 -1.059404 8 1 0 2.438228 -2.033034 1.219344 9 1 0 3.477599 -0.626361 1.107451 10 1 0 2.182198 0.175346 -0.880400 11 1 0 1.149441 -1.242916 -0.776197 12 6 0 -0.282747 0.911440 0.150225 13 1 0 -0.337049 1.019042 -0.916124 14 1 0 -0.962546 1.497546 0.741204 15 1 0 0.431192 -0.513652 1.533532 16 1 0 1.419163 0.913442 1.375969 17 35 0 -2.045488 -0.869341 -0.063087 18 17 0 0.909331 3.156465 -0.169829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524814 0.000000 3 C 2.542916 1.527261 0.000000 4 C 3.907195 2.544361 1.527632 0.000000 5 H 4.231317 2.809415 2.174119 1.093485 0.000000 6 H 4.715780 3.496281 2.179024 1.092359 1.766249 7 H 4.222786 2.806039 2.173551 1.093502 1.765131 8 H 2.760473 2.151358 1.095506 2.157441 3.072751 9 H 2.770532 2.153519 1.095494 2.158355 2.520366 10 H 2.147009 1.094834 2.158051 2.781008 2.600354 11 H 2.146517 1.094894 2.155131 2.770041 3.129457 12 C 1.492259 2.528954 3.884935 5.072869 5.246097 13 H 2.245739 2.715827 4.223451 5.161357 5.180417 14 H 2.236678 3.524963 4.767894 6.052647 6.251495 15 H 1.092921 2.166188 2.770343 4.198450 4.759235 16 H 1.093330 2.163472 2.804246 4.225298 4.442914 17 Br 3.195195 3.814720 4.975506 5.958092 6.413241 18 Cl 3.128855 3.801958 4.937658 5.965785 5.717135 6 7 8 9 10 6 H 0.000000 7 H 1.766304 0.000000 8 H 2.500397 2.519122 0.000000 9 H 2.502149 3.073026 1.752582 0.000000 10 H 3.784464 3.138960 3.058009 2.504466 0.000000 11 H 3.773767 2.584662 2.503485 3.057546 1.757531 12 C 5.996861 5.224205 4.149295 4.173885 2.771278 13 H 6.178669 5.199879 4.645164 4.621011 2.657011 14 H 6.925833 6.241098 4.925330 4.935585 3.777198 15 H 4.871989 4.424173 2.536815 3.078124 3.060689 16 H 4.911034 4.775961 3.121658 2.584619 2.493634 17 Br 6.840813 5.675416 4.806508 5.650990 4.430881 18 Cl 6.834652 6.433008 5.585538 4.747338 3.318460 11 12 13 14 15 11 H 0.000000 12 C 2.747849 0.000000 13 H 2.710292 1.073139 0.000000 14 H 3.777979 1.074663 1.834925 0.000000 15 H 2.526372 2.110482 2.990010 2.572004 0.000000 16 H 3.058504 2.097367 2.889484 2.533108 1.742846 17 Br 3.294792 2.514745 2.685596 2.724299 2.968106 18 Cl 4.447459 2.561956 2.584376 2.661938 4.074287 16 17 18 16 H 0.000000 17 Br 4.153673 0.000000 18 Cl 2.771384 4.994944 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9398215 0.6378041 0.3965007 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.5028293907 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.4749119872 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.845637 0.182339 0.799838 2 C 2 1.9255 1.100 1.754037 -0.550450 -0.181430 3 C 3 1.9255 1.100 2.876082 -1.321109 0.511121 4 C 4 1.9255 1.100 3.776778 -2.066259 -0.472322 5 H 5 1.4430 1.100 4.251021 -1.372765 -1.172229 6 H 6 1.4430 1.100 4.568755 -2.611955 0.045593 7 H 7 1.4430 1.100 3.202063 -2.787913 -1.059404 8 H 8 1.4430 1.100 2.438228 -2.033034 1.219344 9 H 9 1.4430 1.100 3.477599 -0.626361 1.107451 10 H 10 1.4430 1.100 2.182198 0.175346 -0.880400 11 H 11 1.4430 1.100 1.149441 -1.242916 -0.776197 12 C 12 1.9255 1.100 -0.282747 0.911440 0.150225 13 H 13 1.4430 1.100 -0.337049 1.019042 -0.916124 14 H 14 1.4430 1.100 -0.962546 1.497546 0.741204 15 H 15 1.4430 1.100 0.431192 -0.513652 1.533532 16 H 16 1.4430 1.100 1.419163 0.913442 1.375969 17 Br 17 2.0945 1.100 -2.045488 -0.869341 -0.063087 18 Cl 18 1.9735 1.100 0.909331 3.156465 -0.169829 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.06D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000128 -0.000141 -0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000012 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7805307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1306 106. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 870 587. Error on total polarization charges = 0.03236 SCF Done: E(RB3LYP) = -3231.79539656 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.71321171D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.04D-01 1.78D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.04D-03 1.52D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.22D-04 1.34D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 6.93D-07 1.03D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.67D-09 6.67D-06. 43 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.32D-12 1.29D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.62D-15 5.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 308 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001196443 -0.001462124 0.000001922 2 6 -0.000321874 -0.000438930 0.000019508 3 6 0.000017154 0.000019756 -0.000002595 4 6 0.000069997 0.000074431 -0.000000319 5 1 0.000000509 0.000005721 -0.000004191 6 1 0.000010313 0.000011759 -0.000000696 7 1 0.000007441 0.000001353 0.000004152 8 1 0.000018688 -0.000002473 0.000006240 9 1 -0.000008296 0.000016350 -0.000007250 10 1 -0.000066886 0.000004837 0.000021941 11 1 0.000033172 -0.000068517 -0.000025290 12 6 -0.004503825 -0.006004136 0.000128507 13 1 -0.000001157 -0.000006300 0.000077213 14 1 -0.000063645 -0.000152191 -0.000004438 15 1 0.000195064 -0.000109437 0.000163514 16 1 -0.000233688 0.000136373 -0.000223314 17 35 0.004348065 0.003675606 0.000579921 18 17 0.001695412 0.004297921 -0.000734824 ------------------------------------------------------------------- Cartesian Forces: Max 0.006004136 RMS 0.001460035 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 = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 0.55332 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.843681 0.179970 0.799814 2 6 0 1.753508 -0.551163 -0.181398 3 6 0 2.876108 -1.321074 0.511116 4 6 0 3.776889 -2.066137 -0.472322 5 1 0 4.251027 -1.372656 -1.172313 6 1 0 4.568954 -2.611723 0.045580 7 1 0 3.202205 -2.787889 -1.059320 8 1 0 2.438591 -2.033079 1.219468 9 1 0 3.477437 -0.626039 1.107306 10 1 0 2.180900 0.175439 -0.879980 11 1 0 1.150074 -1.244249 -0.776685 12 6 0 -0.290026 0.901695 0.150470 13 1 0 -0.337136 1.018981 -0.915325 14 1 0 -0.964016 1.494797 0.741313 15 1 0 0.434860 -0.515885 1.536805 16 1 0 1.414764 0.916217 1.371778 17 35 0 -2.044409 -0.868430 -0.062943 18 17 0 0.910268 3.158841 -0.170236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524834 0.000000 3 C 2.543077 1.527275 0.000000 4 C 3.907306 2.544377 1.527638 0.000000 5 H 4.232014 2.809691 2.174166 1.093485 0.000000 6 H 4.715939 3.496307 2.179043 1.092361 1.766247 7 H 4.222227 2.805782 2.173513 1.093505 1.765129 8 H 2.759970 2.151241 1.095506 2.157380 3.072734 9 H 2.771439 2.153670 1.095497 2.158421 2.520425 10 H 2.147064 1.094820 2.158243 2.781732 2.601439 11 H 2.146538 1.094928 2.154885 2.769169 3.128725 12 C 1.492591 2.529223 3.885251 5.073037 5.248199 13 H 2.244988 2.715657 4.223213 5.161338 5.180464 14 H 2.236059 3.524527 4.767460 6.052219 6.251474 15 H 1.092934 2.166172 2.767680 4.196312 4.757784 16 H 1.093316 2.163402 2.807442 4.227857 4.444741 17 Br 3.191325 3.812986 4.974526 5.957315 6.412289 18 Cl 3.133545 3.804642 4.939474 5.967342 5.718329 6 7 8 9 10 6 H 0.000000 7 H 1.766307 0.000000 8 H 2.500257 2.519071 0.000000 9 H 2.502321 3.073047 1.752581 0.000000 10 H 3.785200 3.139513 3.058044 2.504532 0.000000 11 H 3.772910 2.583400 2.503429 3.057487 1.757494 12 C 5.997066 5.222289 4.147410 4.176517 2.773942 13 H 6.178598 5.199993 4.645112 4.620400 2.655808 14 H 6.925411 6.240279 4.924660 4.935424 3.776214 15 H 4.868985 4.422676 2.533282 3.074716 3.060626 16 H 4.914679 4.777613 3.125662 2.589038 2.491211 17 Br 6.840132 5.674861 4.806066 5.649692 4.428368 18 Cl 6.836078 6.434830 5.587761 4.748451 3.319477 11 12 13 14 15 11 H 0.000000 12 C 2.745647 0.000000 13 H 2.711682 1.073263 0.000000 14 H 3.778368 1.074768 1.834074 0.000000 15 H 2.528691 2.111142 2.994117 2.575366 0.000000 16 H 3.058360 2.097169 2.882804 2.528011 1.743090 17 Br 3.294751 2.501349 2.683963 2.720095 2.971575 18 Cl 4.451121 2.576483 2.586537 2.667003 4.079658 16 17 18 16 H 0.000000 17 Br 4.148406 0.000000 18 Cl 2.767975 4.996052 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9394492 0.6380683 0.3965364 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.6262784228 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.5983702319 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.843681 0.179970 0.799814 2 C 2 1.9255 1.100 1.753508 -0.551163 -0.181398 3 C 3 1.9255 1.100 2.876108 -1.321074 0.511116 4 C 4 1.9255 1.100 3.776889 -2.066137 -0.472322 5 H 5 1.4430 1.100 4.251027 -1.372656 -1.172313 6 H 6 1.4430 1.100 4.568954 -2.611723 0.045580 7 H 7 1.4430 1.100 3.202205 -2.787889 -1.059320 8 H 8 1.4430 1.100 2.438591 -2.033079 1.219468 9 H 9 1.4430 1.100 3.477437 -0.626039 1.107306 10 H 10 1.4430 1.100 2.180900 0.175439 -0.879980 11 H 11 1.4430 1.100 1.150074 -1.244249 -0.776685 12 C 12 1.9255 1.100 -0.290026 0.901695 0.150470 13 H 13 1.4430 1.100 -0.337136 1.018981 -0.915325 14 H 14 1.4430 1.100 -0.964016 1.494797 0.741313 15 H 15 1.4430 1.100 0.434860 -0.515885 1.536805 16 H 16 1.4430 1.100 1.414764 0.916217 1.371778 17 Br 17 2.0945 1.100 -2.044409 -0.868430 -0.062943 18 Cl 18 1.9735 1.100 0.910268 3.158841 -0.170236 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.06D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000132 -0.000144 -0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000012 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7785963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 466. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 946 735. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 466. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1012 5. Error on total polarization charges = 0.03233 SCF Done: E(RB3LYP) = -3231.79564576 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.71261925D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.04D-01 1.75D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.01D-03 1.49D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.20D-04 1.59D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 6.75D-07 1.08D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.63D-09 5.91D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.28D-12 1.22D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.54D-15 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001401492 -0.001685508 -0.000007464 2 6 -0.000382674 -0.000509246 0.000023303 3 6 0.000016913 0.000026707 -0.000003670 4 6 0.000078710 0.000086933 0.000000177 5 1 0.000000150 0.000006486 -0.000005174 6 1 0.000011947 0.000014021 -0.000000705 7 1 0.000008485 0.000001285 0.000005214 8 1 0.000021869 -0.000002399 0.000007603 9 1 -0.000009824 0.000019595 -0.000008898 10 1 -0.000078193 0.000004986 0.000024927 11 1 0.000038042 -0.000079833 -0.000029158 12 6 -0.005194481 -0.006905644 0.000140650 13 1 -0.000006616 -0.000012320 0.000087177 14 1 -0.000076822 -0.000179776 -0.000003532 15 1 0.000221064 -0.000125567 0.000186901 16 1 -0.000272072 0.000157001 -0.000258115 17 35 0.005092723 0.004290715 0.000681675 18 17 0.001932271 0.004892564 -0.000840910 ------------------------------------------------------------------- Cartesian Forces: Max 0.006905644 RMS 0.001685632 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 = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 0.64555 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841692 0.177597 0.799780 2 6 0 1.752963 -0.551882 -0.181365 3 6 0 2.876129 -1.321034 0.511111 4 6 0 3.776999 -2.066014 -0.472322 5 1 0 4.251026 -1.372548 -1.172402 6 1 0 4.569153 -2.611484 0.045569 7 1 0 3.202347 -2.787869 -1.059230 8 1 0 2.438960 -2.033116 1.219598 9 1 0 3.477270 -0.625706 1.107153 10 1 0 2.179583 0.175522 -0.879564 11 1 0 1.150705 -1.245596 -0.777175 12 6 0 -0.297318 0.891970 0.150697 13 1 0 -0.337303 1.018822 -0.914433 14 1 0 -0.965506 1.491935 0.741416 15 1 0 0.438478 -0.518090 1.540030 16 1 0 1.410296 0.918965 1.367554 17 35 0 -2.043312 -0.867507 -0.062796 18 17 0 0.911196 3.161189 -0.170640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524861 0.000000 3 C 2.543258 1.527292 0.000000 4 C 3.907437 2.544401 1.527646 0.000000 5 H 4.232731 2.809977 2.174215 1.093485 0.000000 6 H 4.716119 3.496340 2.179065 1.092363 1.766245 7 H 4.221682 2.805530 2.173475 1.093508 1.765126 8 H 2.759487 2.151127 1.095505 2.157318 3.072718 9 H 2.772372 2.153826 1.095499 2.158487 2.520484 10 H 2.147127 1.094807 2.158433 2.782457 2.602528 11 H 2.146568 1.094963 2.154637 2.768293 3.127989 12 C 1.492977 2.529550 3.885621 5.073252 5.250340 13 H 2.244152 2.715458 4.222943 5.161314 5.180537 14 H 2.235364 3.524029 4.766969 6.051736 6.251413 15 H 1.092946 2.166151 2.765056 4.194204 4.756354 16 H 1.093300 2.163322 2.810651 4.230429 4.446590 17 Br 3.187401 3.811217 4.973525 5.956521 6.411317 18 Cl 3.138211 3.807306 4.941262 5.968877 5.719507 6 7 8 9 10 6 H 0.000000 7 H 1.766310 0.000000 8 H 2.500115 2.519021 0.000000 9 H 2.502496 3.073068 1.752580 0.000000 10 H 3.785938 3.140066 3.058078 2.504597 0.000000 11 H 3.772049 2.582131 2.503376 3.057428 1.757455 12 C 5.997315 5.220421 4.145588 4.179194 2.776648 13 H 6.178515 5.200095 4.645003 4.619768 2.654635 14 H 6.924933 6.239394 4.923924 4.935223 3.775195 15 H 4.866024 4.421201 2.529804 3.071355 3.060552 16 H 4.918343 4.779262 3.129669 2.593492 2.488785 17 Br 6.839436 5.674293 4.805615 5.648369 4.425817 18 Cl 6.837481 6.436634 5.589958 4.749533 3.320480 11 12 13 14 15 11 H 0.000000 12 C 2.743520 0.000000 13 H 2.713042 1.073402 0.000000 14 H 3.778695 1.074886 1.833115 0.000000 15 H 2.531001 2.111850 2.998053 2.578595 0.000000 16 H 3.058198 2.097002 2.876029 2.522851 1.743360 17 Br 3.294697 2.487938 2.682161 2.715767 2.974966 18 Cl 4.454772 2.590968 2.588767 2.672127 4.084965 16 17 18 16 H 0.000000 17 Br 4.143042 0.000000 18 Cl 2.764545 4.997113 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9390853 0.6383397 0.3965758 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.7565131942 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.7286145947 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.841692 0.177597 0.799780 2 C 2 1.9255 1.100 1.752963 -0.551882 -0.181365 3 C 3 1.9255 1.100 2.876129 -1.321034 0.511111 4 C 4 1.9255 1.100 3.776999 -2.066014 -0.472322 5 H 5 1.4430 1.100 4.251026 -1.372548 -1.172402 6 H 6 1.4430 1.100 4.569153 -2.611484 0.045569 7 H 7 1.4430 1.100 3.202347 -2.787869 -1.059230 8 H 8 1.4430 1.100 2.438960 -2.033116 1.219598 9 H 9 1.4430 1.100 3.477270 -0.625706 1.107153 10 H 10 1.4430 1.100 2.179583 0.175522 -0.879564 11 H 11 1.4430 1.100 1.150705 -1.245596 -0.777175 12 C 12 1.9255 1.100 -0.297318 0.891970 0.150697 13 H 13 1.4430 1.100 -0.337303 1.018822 -0.914433 14 H 14 1.4430 1.100 -0.965506 1.491935 0.741416 15 H 15 1.4430 1.100 0.438478 -0.518090 1.540030 16 H 16 1.4430 1.100 1.410296 0.918965 1.367554 17 Br 17 2.0945 1.100 -2.043312 -0.867507 -0.062796 18 Cl 18 1.9735 1.100 0.911196 3.161189 -0.170640 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.07D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000136 -0.000147 -0.000010 Rot= 1.000000 0.000001 -0.000001 -0.000012 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7795632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 1.46D-15 for 932 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 801 483. Error on total polarization charges = 0.03231 SCF Done: E(RB3LYP) = -3231.79592951 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.71206746D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.04D-01 1.72D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.03D-03 1.46D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.19D-04 1.70D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 6.58D-07 1.10D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.60D-09 4.81D-06. 43 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.26D-12 1.40D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.46D-15 5.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 308 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001606685 -0.001903133 -0.000018539 2 6 -0.000444835 -0.000578605 0.000026979 3 6 0.000015605 0.000034120 -0.000004851 4 6 0.000086956 0.000099787 0.000000833 5 1 -0.000000252 0.000007284 -0.000006147 6 1 0.000013550 0.000016338 -0.000000683 7 1 0.000009528 0.000001220 0.000006284 8 1 0.000025000 -0.000002279 0.000008987 9 1 -0.000011453 0.000022905 -0.000010578 10 1 -0.000089413 0.000004982 0.000027783 11 1 0.000042765 -0.000091005 -0.000033014 12 6 -0.005860265 -0.007768764 0.000149799 13 1 -0.000013704 -0.000020292 0.000098161 14 1 -0.000090222 -0.000208626 -0.000002631 15 1 0.000244988 -0.000140857 0.000208484 16 1 -0.000310247 0.000175966 -0.000291902 17 35 0.005832835 0.004897323 0.000783200 18 17 0.002155849 0.005453638 -0.000942165 ------------------------------------------------------------------- Cartesian Forces: Max 0.007768764 RMS 0.001904144 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 = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 0.73777 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839669 0.175219 0.799736 2 6 0 1.752400 -0.552606 -0.181331 3 6 0 2.876146 -1.320989 0.511105 4 6 0 3.777106 -2.065888 -0.472321 5 1 0 4.251019 -1.372439 -1.172495 6 1 0 4.569355 -2.611237 0.045559 7 1 0 3.202488 -2.787852 -1.059134 8 1 0 2.439334 -2.033148 1.219734 9 1 0 3.477097 -0.625360 1.106992 10 1 0 2.178246 0.175595 -0.879153 11 1 0 1.151335 -1.246958 -0.777668 12 6 0 -0.304619 0.882266 0.150908 13 1 0 -0.337559 1.018556 -0.913452 14 1 0 -0.967020 1.488953 0.741515 15 1 0 0.442041 -0.520269 1.543203 16 1 0 1.405758 0.921680 1.363302 17 35 0 -2.042197 -0.866573 -0.062646 18 17 0 0.912114 3.163512 -0.171043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524894 0.000000 3 C 2.543460 1.527313 0.000000 4 C 3.907586 2.544432 1.527655 0.000000 5 H 4.233469 2.810273 2.174266 1.093485 0.000000 6 H 4.716320 3.496380 2.179088 1.092365 1.766243 7 H 4.221150 2.805284 2.173439 1.093511 1.765123 8 H 2.759024 2.151015 1.095505 2.157257 3.072703 9 H 2.773331 2.153985 1.095502 2.158554 2.520544 10 H 2.147198 1.094795 2.158621 2.783184 2.603623 11 H 2.146608 1.094998 2.154388 2.767410 3.127248 12 C 1.493415 2.529935 3.886045 5.073511 5.252517 13 H 2.243234 2.715231 4.222646 5.161285 5.180639 14 H 2.234594 3.523472 4.766423 6.051200 6.251315 15 H 1.092957 2.166127 2.762471 4.192128 4.754948 16 H 1.093283 2.163232 2.813867 4.233010 4.448457 17 Br 3.183423 3.809413 4.972503 5.955710 6.410323 18 Cl 3.142858 3.809950 4.943025 5.970391 5.720669 6 7 8 9 10 6 H 0.000000 7 H 1.766313 0.000000 8 H 2.499972 2.518973 0.000000 9 H 2.502673 3.073090 1.752578 0.000000 10 H 3.786677 3.140618 3.058111 2.504659 0.000000 11 H 3.771183 2.580854 2.503328 3.057368 1.757413 12 C 5.997607 5.218599 4.143828 4.181915 2.779394 13 H 6.178422 5.200183 4.644838 4.619119 2.653495 14 H 6.924403 6.238445 4.923123 4.934984 3.774145 15 H 4.863106 4.419746 2.526383 3.068043 3.060465 16 H 4.922021 4.780906 3.133672 2.597975 2.486360 17 Br 6.838726 5.673714 4.805155 5.647021 4.423226 18 Cl 6.838863 6.438420 5.592131 4.750585 3.321469 11 12 13 14 15 11 H 0.000000 12 C 2.741469 0.000000 13 H 2.714369 1.073556 0.000000 14 H 3.778962 1.075016 1.832051 0.000000 15 H 2.533302 2.112604 3.001819 2.581692 0.000000 16 H 3.058018 2.096864 2.869172 2.517636 1.743655 17 Br 3.294631 2.474514 2.680182 2.711307 2.978275 18 Cl 4.458415 2.605412 2.591079 2.677322 4.090214 16 17 18 16 H 0.000000 17 Br 4.137580 0.000000 18 Cl 2.761106 4.998129 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9387290 0.6386181 0.3966186 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.8934617474 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.8655729204 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.839669 0.175219 0.799736 2 C 2 1.9255 1.100 1.752400 -0.552606 -0.181331 3 C 3 1.9255 1.100 2.876146 -1.320989 0.511105 4 C 4 1.9255 1.100 3.777106 -2.065888 -0.472321 5 H 5 1.4430 1.100 4.251019 -1.372439 -1.172495 6 H 6 1.4430 1.100 4.569355 -2.611237 0.045559 7 H 7 1.4430 1.100 3.202488 -2.787852 -1.059134 8 H 8 1.4430 1.100 2.439334 -2.033148 1.219734 9 H 9 1.4430 1.100 3.477097 -0.625360 1.106992 10 H 10 1.4430 1.100 2.178246 0.175595 -0.879153 11 H 11 1.4430 1.100 1.151335 -1.246958 -0.777668 12 C 12 1.9255 1.100 -0.304619 0.882266 0.150908 13 H 13 1.4430 1.100 -0.337559 1.018556 -0.913452 14 H 14 1.4430 1.100 -0.967020 1.488953 0.741515 15 H 15 1.4430 1.100 0.442041 -0.520269 1.543203 16 H 16 1.4430 1.100 1.405758 0.921680 1.363302 17 Br 17 2.0945 1.100 -2.042197 -0.866573 -0.062646 18 Cl 18 1.9735 1.100 0.912114 3.163512 -0.171043 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.07D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000140 -0.000150 -0.000010 Rot= 1.000000 0.000001 -0.000001 -0.000012 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7795632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 929 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 858 552. Error on total polarization charges = 0.03229 SCF Done: E(RB3LYP) = -3231.79624644 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.71154384D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.03D-01 1.69D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.03D-03 1.43D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.18D-04 1.63D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 6.41D-07 1.06D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.57D-09 4.44D-06. 43 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.24D-12 1.63D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.40D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 308 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001810974 -0.002114518 -0.000031254 2 6 -0.000508280 -0.000647096 0.000030446 3 6 0.000013198 0.000041957 -0.000006143 4 6 0.000094730 0.000112997 0.000001656 5 1 -0.000000702 0.000008114 -0.000007111 6 1 0.000015125 0.000018715 -0.000000626 7 1 0.000010573 0.000001155 0.000007363 8 1 0.000028081 -0.000002113 0.000010397 9 1 -0.000013190 0.000026286 -0.000012297 10 1 -0.000100532 0.000004813 0.000030502 11 1 0.000047316 -0.000102015 -0.000036844 12 6 -0.006498158 -0.008589857 0.000156154 13 1 -0.000022451 -0.000030267 0.000109954 14 1 -0.000103891 -0.000238616 -0.000001701 15 1 0.000266698 -0.000155333 0.000228192 16 1 -0.000347962 0.000193027 -0.000324397 17 35 0.006564904 0.005491941 0.000883990 18 17 0.002365515 0.005980810 -0.001038281 ------------------------------------------------------------------- Cartesian Forces: Max 0.008589857 RMS 0.002114737 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 0.83000 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837611 0.172833 0.799683 2 6 0 1.751819 -0.553338 -0.181297 3 6 0 2.876159 -1.320939 0.511097 4 6 0 3.777212 -2.065759 -0.472319 5 1 0 4.251007 -1.372330 -1.172592 6 1 0 4.569558 -2.610981 0.045552 7 1 0 3.202631 -2.787837 -1.059033 8 1 0 2.439713 -2.033174 1.219877 9 1 0 3.476917 -0.625001 1.106823 10 1 0 2.176889 0.175657 -0.878746 11 1 0 1.151965 -1.248337 -0.778165 12 6 0 -0.311928 0.872586 0.151104 13 1 0 -0.337909 1.018177 -0.912385 14 1 0 -0.968564 1.485849 0.741612 15 1 0 0.445546 -0.522428 1.546325 16 1 0 1.401150 0.924354 1.359026 17 35 0 -2.041065 -0.865628 -0.062494 18 17 0 0.913024 3.165812 -0.171443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524934 0.000000 3 C 2.543681 1.527337 0.000000 4 C 3.907754 2.544470 1.527665 0.000000 5 H 4.234226 2.810579 2.174318 1.093485 0.000000 6 H 4.716541 3.496427 2.179115 1.092368 1.766241 7 H 4.220629 2.805042 2.173403 1.093515 1.765121 8 H 2.758580 2.150906 1.095505 2.157195 3.072688 9 H 2.774313 2.154148 1.095504 2.158622 2.520605 10 H 2.147276 1.094785 2.158806 2.783912 2.604722 11 H 2.146659 1.095034 2.154138 2.766522 3.126501 12 C 1.493903 2.530376 3.886521 5.073815 5.254731 13 H 2.242238 2.714980 4.222322 5.161254 5.180771 14 H 2.233753 3.522859 4.765825 6.050615 6.251183 15 H 1.092967 2.166099 2.759927 4.190083 4.753565 16 H 1.093264 2.163131 2.817086 4.235595 4.450340 17 Br 3.179390 3.807572 4.971459 5.954882 6.409309 18 Cl 3.147490 3.812578 4.944764 5.971887 5.721815 6 7 8 9 10 6 H 0.000000 7 H 1.766317 0.000000 8 H 2.499828 2.518926 0.000000 9 H 2.502853 3.073113 1.752576 0.000000 10 H 3.787419 3.141170 3.058142 2.504718 0.000000 11 H 3.770312 2.579570 2.503285 3.057308 1.757369 12 C 5.997940 5.216824 4.142130 4.184676 2.782177 13 H 6.178322 5.200257 4.644617 4.618457 2.652391 14 H 6.923822 6.237434 4.922257 4.934711 3.773067 15 H 4.860231 4.418313 2.523019 3.064783 3.060366 16 H 4.925709 4.782541 3.137665 2.602483 2.483936 17 Br 6.838001 5.673123 4.804686 5.645647 4.420596 18 Cl 6.840224 6.440191 5.594283 4.751608 3.322447 11 12 13 14 15 11 H 0.000000 12 C 2.739495 0.000000 13 H 2.715663 1.073723 0.000000 14 H 3.779172 1.075157 1.830888 0.000000 15 H 2.535592 2.113403 3.005416 2.584656 0.000000 16 H 3.057820 2.096758 2.862244 2.512374 1.743972 17 Br 3.294554 2.461082 2.678017 2.706711 2.981496 18 Cl 4.462053 2.619815 2.593486 2.682596 4.095409 16 17 18 16 H 0.000000 17 Br 4.132021 0.000000 18 Cl 2.757669 4.999101 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9383797 0.6389034 0.3966648 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 537.0370671679 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 537.0091881196 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.837611 0.172833 0.799683 2 C 2 1.9255 1.100 1.751819 -0.553338 -0.181297 3 C 3 1.9255 1.100 2.876159 -1.320939 0.511097 4 C 4 1.9255 1.100 3.777212 -2.065759 -0.472319 5 H 5 1.4430 1.100 4.251007 -1.372330 -1.172592 6 H 6 1.4430 1.100 4.569558 -2.610981 0.045552 7 H 7 1.4430 1.100 3.202631 -2.787837 -1.059033 8 H 8 1.4430 1.100 2.439713 -2.033174 1.219877 9 H 9 1.4430 1.100 3.476917 -0.625001 1.106823 10 H 10 1.4430 1.100 2.176889 0.175657 -0.878746 11 H 11 1.4430 1.100 1.151965 -1.248337 -0.778165 12 C 12 1.9255 1.100 -0.311928 0.872586 0.151104 13 H 13 1.4430 1.100 -0.337909 1.018177 -0.912385 14 H 14 1.4430 1.100 -0.968564 1.485849 0.741612 15 H 15 1.4430 1.100 0.445546 -0.522428 1.546325 16 H 16 1.4430 1.100 1.401150 0.924354 1.359026 17 Br 17 2.0945 1.100 -2.041065 -0.865628 -0.062494 18 Cl 18 1.9735 1.100 0.913024 3.165812 -0.171443 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.07D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000144 -0.000154 -0.000011 Rot= 1.000000 0.000001 -0.000001 -0.000012 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7785963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 938 200. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 912 184. Error on total polarization charges = 0.03227 SCF Done: E(RB3LYP) = -3231.79659508 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.71103490D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.03D-01 1.65D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.03D-03 1.40D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.16D-04 1.67D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 6.25D-07 9.84D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.54D-09 4.89D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.22D-12 1.45D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.36D-15 6.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002013770 -0.002319417 -0.000045489 2 6 -0.000572889 -0.000714766 0.000033575 3 6 0.000009663 0.000050178 -0.000007548 4 6 0.000102027 0.000126566 0.000002651 5 1 -0.000001202 0.000008981 -0.000008062 6 1 0.000016669 0.000021157 -0.000000531 7 1 0.000011625 0.000001088 0.000008452 8 1 0.000031111 -0.000001903 0.000011835 9 1 -0.000015042 0.000029741 -0.000014060 10 1 -0.000111528 0.000004461 0.000033067 11 1 0.000051648 -0.000112859 -0.000040629 12 6 -0.007105681 -0.009366120 0.000159845 13 1 -0.000032867 -0.000042270 0.000122317 14 1 -0.000117803 -0.000269506 -0.000000681 15 1 0.000286095 -0.000169013 0.000245957 16 1 -0.000384963 0.000207990 -0.000355349 17 35 0.007285679 0.006071356 0.000983575 18 17 0.002561227 0.006474336 -0.001128925 ------------------------------------------------------------------- Cartesian Forces: Max 0.009366120 RMS 0.002316747 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 0.92222 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835517 0.170437 0.799619 2 6 0 1.751220 -0.554079 -0.181262 3 6 0 2.876166 -1.320885 0.511089 4 6 0 3.777317 -2.065627 -0.472316 5 1 0 4.250990 -1.372219 -1.172693 6 1 0 4.569762 -2.610717 0.045546 7 1 0 3.202774 -2.787825 -1.058927 8 1 0 2.440097 -2.033196 1.220025 9 1 0 3.476729 -0.624630 1.106647 10 1 0 2.175511 0.175710 -0.878342 11 1 0 1.152594 -1.249733 -0.778667 12 6 0 -0.319242 0.862929 0.151286 13 1 0 -0.338361 1.017676 -0.911237 14 1 0 -0.970144 1.482619 0.741709 15 1 0 0.448988 -0.524569 1.549394 16 1 0 1.396476 0.926977 1.354732 17 35 0 -2.039915 -0.864671 -0.062338 18 17 0 0.913925 3.168091 -0.171841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524980 0.000000 3 C 2.543923 1.527366 0.000000 4 C 3.907939 2.544515 1.527677 0.000000 5 H 4.235004 2.810896 2.174373 1.093485 0.000000 6 H 4.716782 3.496481 2.179143 1.092371 1.766239 7 H 4.220120 2.804804 2.173369 1.093518 1.765118 8 H 2.758155 2.150801 1.095505 2.157133 3.072673 9 H 2.775320 2.154314 1.095507 2.158691 2.520666 10 H 2.147362 1.094775 2.158989 2.784642 2.605828 11 H 2.146720 1.095071 2.153888 2.765629 3.125750 12 C 1.494439 2.530873 3.887048 5.074162 5.256979 13 H 2.241167 2.714705 4.221974 5.161222 5.180935 14 H 2.232842 3.522192 4.765178 6.049983 6.251022 15 H 1.092978 2.166068 2.757424 4.188071 4.752208 16 H 1.093243 2.163019 2.820302 4.238182 4.452239 17 Br 3.175299 3.805696 4.970393 5.954037 6.408274 18 Cl 3.152112 3.815193 4.946483 5.973366 5.722947 6 7 8 9 10 6 H 0.000000 7 H 1.766320 0.000000 8 H 2.499681 2.518881 0.000000 9 H 2.503037 3.073137 1.752574 0.000000 10 H 3.788164 3.141722 3.058171 2.504774 0.000000 11 H 3.769435 2.578276 2.503247 3.057248 1.757322 12 C 5.998314 5.215095 4.140495 4.187475 2.784995 13 H 6.178215 5.200315 4.644343 4.617785 2.651327 14 H 6.923193 6.236363 4.921329 4.934406 3.771965 15 H 4.857402 4.416899 2.519713 3.061577 3.060257 16 H 4.929401 4.784163 3.141642 2.607007 2.481515 17 Br 6.837262 5.672521 4.804208 5.644246 4.417926 18 Cl 6.841566 6.441947 5.596416 4.752602 3.323415 11 12 13 14 15 11 H 0.000000 12 C 2.737600 0.000000 13 H 2.716922 1.073903 0.000000 14 H 3.779326 1.075308 1.829632 0.000000 15 H 2.537871 2.114246 3.008845 2.587489 0.000000 16 H 3.057603 2.096682 2.855259 2.507075 1.744309 17 Br 3.294467 2.447643 2.675659 2.701976 2.984626 18 Cl 4.465688 2.634176 2.595999 2.687956 4.100556 16 17 18 16 H 0.000000 17 Br 4.126364 0.000000 18 Cl 2.754246 5.000034 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9380366 0.6391954 0.3967142 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 537.1872792786 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 537.1594098675 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.835517 0.170437 0.799619 2 C 2 1.9255 1.100 1.751220 -0.554079 -0.181262 3 C 3 1.9255 1.100 2.876166 -1.320885 0.511089 4 C 4 1.9255 1.100 3.777317 -2.065627 -0.472316 5 H 5 1.4430 1.100 4.250990 -1.372219 -1.172693 6 H 6 1.4430 1.100 4.569762 -2.610717 0.045546 7 H 7 1.4430 1.100 3.202774 -2.787825 -1.058927 8 H 8 1.4430 1.100 2.440097 -2.033196 1.220025 9 H 9 1.4430 1.100 3.476729 -0.624630 1.106647 10 H 10 1.4430 1.100 2.175511 0.175710 -0.878342 11 H 11 1.4430 1.100 1.152594 -1.249733 -0.778667 12 C 12 1.9255 1.100 -0.319242 0.862929 0.151286 13 H 13 1.4430 1.100 -0.338361 1.017676 -0.911237 14 H 14 1.4430 1.100 -0.970144 1.482619 0.741709 15 H 15 1.4430 1.100 0.448988 -0.524569 1.549394 16 H 16 1.4430 1.100 1.396476 0.926977 1.354732 17 Br 17 2.0945 1.100 -2.039915 -0.864671 -0.062338 18 Cl 18 1.9735 1.100 0.913925 3.168091 -0.171841 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.07D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000149 -0.000158 -0.000011 Rot= 1.000000 0.000001 -0.000001 -0.000012 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7756992. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 949 333. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 984 352. Error on total polarization charges = 0.03225 SCF Done: E(RB3LYP) = -3231.79697382 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.71052514D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.03D-01 1.62D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.03D-03 1.37D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.15D-04 1.64D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 6.10D-07 9.59D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.51D-09 4.90D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.20D-12 1.52D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.32D-15 5.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002214383 -0.002517687 -0.000061111 2 6 -0.000638593 -0.000781701 0.000036271 3 6 0.000004971 0.000058741 -0.000009069 4 6 0.000108838 0.000140497 0.000003826 5 1 -0.000001754 0.000009886 -0.000008999 6 1 0.000018183 0.000023669 -0.000000394 7 1 0.000012687 0.000001016 0.000009554 8 1 0.000034088 -0.000001647 0.000013302 9 1 -0.000017016 0.000033272 -0.000015873 10 1 -0.000122392 0.000003921 0.000035471 11 1 0.000055739 -0.000123523 -0.000044356 12 6 -0.007679884 -0.010094975 0.000161396 13 1 -0.000044913 -0.000056265 0.000135041 14 1 -0.000131994 -0.000301149 0.000000356 15 1 0.000303081 -0.000181958 0.000261753 16 1 -0.000421008 0.000220645 -0.000384502 17 35 0.007992054 0.006632530 0.001081516 18 17 0.002742296 0.006934728 -0.001214181 ------------------------------------------------------------------- Cartesian Forces: Max 0.010094975 RMS 0.002509516 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 1.01445 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833385 0.168029 0.799545 2 6 0 1.750602 -0.554829 -0.181228 3 6 0 2.876168 -1.320827 0.511080 4 6 0 3.777420 -2.065491 -0.472312 5 1 0 4.250967 -1.372105 -1.172797 6 1 0 4.569969 -2.610443 0.045542 7 1 0 3.202919 -2.787814 -1.058816 8 1 0 2.440487 -2.033213 1.220179 9 1 0 3.476532 -0.624246 1.106463 10 1 0 2.174110 0.175752 -0.877940 11 1 0 1.153223 -1.251147 -0.779174 12 6 0 -0.326559 0.853299 0.151455 13 1 0 -0.338917 1.017047 -0.910013 14 1 0 -0.971764 1.479261 0.741806 15 1 0 0.452365 -0.526697 1.552408 16 1 0 1.391737 0.929543 1.350427 17 35 0 -2.038748 -0.863705 -0.062180 18 17 0 0.914819 3.170352 -0.172237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525033 0.000000 3 C 2.544183 1.527397 0.000000 4 C 3.908141 2.544567 1.527691 0.000000 5 H 4.235801 2.811223 2.174429 1.093485 0.000000 6 H 4.717042 3.496542 2.179173 1.092374 1.766237 7 H 4.219621 2.804569 2.173336 1.093521 1.765114 8 H 2.757748 2.150698 1.095505 2.157071 3.072659 9 H 2.776350 2.154483 1.095510 2.158761 2.520727 10 H 2.147454 1.094767 2.159169 2.785373 2.606940 11 H 2.146791 1.095108 2.153637 2.764729 3.124994 12 C 1.495021 2.531423 3.887624 5.074551 5.259260 13 H 2.240025 2.714409 4.221603 5.161188 5.181134 14 H 2.231867 3.521476 4.764484 6.049306 6.250833 15 H 1.092989 2.166035 2.754965 4.186093 4.750878 16 H 1.093221 2.162894 2.823509 4.240765 4.454149 17 Br 3.171150 3.803781 4.969304 5.953176 6.407219 18 Cl 3.156729 3.817798 4.948181 5.974829 5.724065 6 7 8 9 10 6 H 0.000000 7 H 1.766323 0.000000 8 H 2.499532 2.518838 0.000000 9 H 2.503225 3.073162 1.752571 0.000000 10 H 3.788910 3.142274 3.058199 2.504826 0.000000 11 H 3.768554 2.576974 2.503216 3.057187 1.757272 12 C 5.998726 5.213413 4.138921 4.190308 2.787844 13 H 6.178102 5.200357 4.644017 4.617106 2.650305 14 H 6.922519 6.235234 4.920342 4.934070 3.770841 15 H 4.854618 4.415506 2.516465 3.058426 3.060136 16 H 4.933091 4.785768 3.145594 2.611542 2.479099 17 Br 6.836508 5.671909 4.803721 5.642816 4.415213 18 Cl 6.842890 6.443691 5.598532 4.753569 3.324374 11 12 13 14 15 11 H 0.000000 12 C 2.735785 0.000000 13 H 2.718144 1.074095 0.000000 14 H 3.779429 1.075469 1.828289 0.000000 15 H 2.540139 2.115132 3.012107 2.590190 0.000000 16 H 3.057368 2.096638 2.848229 2.501748 1.744663 17 Br 3.294370 2.434200 2.673102 2.697098 2.987660 18 Cl 4.469324 2.648496 2.598631 2.693410 4.105659 16 17 18 16 H 0.000000 17 Br 4.120609 0.000000 18 Cl 2.750851 5.000928 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9376990 0.6394943 0.3967667 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 537.3440585262 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 537.3161984928 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.833385 0.168029 0.799545 2 C 2 1.9255 1.100 1.750602 -0.554829 -0.181228 3 C 3 1.9255 1.100 2.876168 -1.320827 0.511080 4 C 4 1.9255 1.100 3.777420 -2.065491 -0.472312 5 H 5 1.4430 1.100 4.250967 -1.372105 -1.172797 6 H 6 1.4430 1.100 4.569969 -2.610443 0.045542 7 H 7 1.4430 1.100 3.202919 -2.787814 -1.058816 8 H 8 1.4430 1.100 2.440487 -2.033213 1.220179 9 H 9 1.4430 1.100 3.476532 -0.624246 1.106463 10 H 10 1.4430 1.100 2.174110 0.175752 -0.877940 11 H 11 1.4430 1.100 1.153223 -1.251147 -0.779174 12 C 12 1.9255 1.100 -0.326559 0.853299 0.151455 13 H 13 1.4430 1.100 -0.338917 1.017047 -0.910013 14 H 14 1.4430 1.100 -0.971764 1.479261 0.741806 15 H 15 1.4430 1.100 0.452365 -0.526697 1.552408 16 H 16 1.4430 1.100 1.391737 0.929543 1.350427 17 Br 17 2.0945 1.100 -2.038748 -0.863705 -0.062180 18 Cl 18 1.9735 1.100 0.914819 3.170352 -0.172237 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.07D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000153 -0.000162 -0.000011 Rot= 1.000000 0.000001 -0.000000 -0.000012 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7747347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 982 205. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1130 756. Error on total polarization charges = 0.03223 SCF Done: E(RB3LYP) = -3231.79738099 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.70999902D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.02D-01 1.59D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.03D-03 1.34D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.14D-04 1.61D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.96D-07 9.26D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.48D-09 4.82D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.18D-12 1.53D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.28D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002411999 -0.002709251 -0.000077868 2 6 -0.000705300 -0.000847992 0.000038440 3 6 -0.000000905 0.000067602 -0.000010715 4 6 0.000115151 0.000154792 0.000005185 5 1 -0.000002363 0.000010833 -0.000009921 6 1 0.000019667 0.000026256 -0.000000211 7 1 0.000013761 0.000000935 0.000010667 8 1 0.000037011 -0.000001349 0.000014800 9 1 -0.000019115 0.000036882 -0.000017739 10 1 -0.000133116 0.000003186 0.000037712 11 1 0.000059563 -0.000133997 -0.000048014 12 6 -0.008218274 -0.010774178 0.000161043 13 1 -0.000058478 -0.000072112 0.000147902 14 1 -0.000146461 -0.000333315 0.000001416 15 1 0.000317577 -0.000194233 0.000275558 16 1 -0.000455848 0.000230810 -0.000411612 17 35 0.008680915 0.007172383 0.001177387 18 17 0.002908214 0.007362749 -0.001294030 ------------------------------------------------------------------- Cartesian Forces: Max 0.010774178 RMS 0.002692441 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 1.10667 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831216 0.165606 0.799461 2 6 0 1.749964 -0.555590 -0.181194 3 6 0 2.876164 -1.320765 0.511070 4 6 0 3.777522 -2.065351 -0.472307 5 1 0 4.250939 -1.371989 -1.172903 6 1 0 4.570179 -2.610159 0.045541 7 1 0 3.203066 -2.787805 -1.058701 8 1 0 2.440883 -2.033225 1.220339 9 1 0 3.476324 -0.623848 1.106270 10 1 0 2.172687 0.175782 -0.877541 11 1 0 1.153851 -1.252582 -0.779688 12 6 0 -0.333877 0.843695 0.151611 13 1 0 -0.339584 1.016286 -0.908716 14 1 0 -0.973428 1.475774 0.741905 15 1 0 0.455671 -0.528815 1.555367 16 1 0 1.386934 0.932042 1.346116 17 35 0 -2.037563 -0.862728 -0.062019 18 17 0 0.915704 3.172595 -0.172632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525092 0.000000 3 C 2.544461 1.527432 0.000000 4 C 3.908360 2.544625 1.527706 0.000000 5 H 4.236617 2.811560 2.174488 1.093486 0.000000 6 H 4.717320 3.496609 2.179206 1.092377 1.766235 7 H 4.219131 2.804337 2.173304 1.093525 1.765111 8 H 2.757358 2.150597 1.095505 2.157009 3.072645 9 H 2.777403 2.154656 1.095513 2.158833 2.520789 10 H 2.147553 1.094760 2.159346 2.786106 2.608058 11 H 2.146872 1.095145 2.153385 2.763824 3.124233 12 C 1.495646 2.532025 3.888247 5.074980 5.261571 13 H 2.238816 2.714092 4.221213 5.161153 5.181366 14 H 2.230828 3.520713 4.763746 6.048587 6.250621 15 H 1.092999 2.166000 2.752549 4.184148 4.749575 16 H 1.093197 2.162757 2.826703 4.243341 4.456068 17 Br 3.166940 3.801829 4.968193 5.952298 6.406143 18 Cl 3.161343 3.820396 4.949862 5.976277 5.725170 6 7 8 9 10 6 H 0.000000 7 H 1.766326 0.000000 8 H 2.499381 2.518797 0.000000 9 H 2.503417 3.073187 1.752568 0.000000 10 H 3.789659 3.142825 3.058226 2.504872 0.000000 11 H 3.767667 2.575663 2.503191 3.057127 1.757220 12 C 5.999177 5.211776 4.137408 4.193172 2.790721 13 H 6.177984 5.200382 4.643640 4.616423 2.649325 14 H 6.921803 6.234050 4.919298 4.933708 3.769698 15 H 4.851880 4.414132 2.513277 3.055334 3.060006 16 H 4.936773 4.787352 3.149514 2.616079 2.476689 17 Br 6.835740 5.671286 4.803226 5.641358 4.412458 18 Cl 6.844197 6.445425 5.600634 4.754508 3.325325 11 12 13 14 15 11 H 0.000000 12 C 2.734050 0.000000 13 H 2.719331 1.074296 0.000000 14 H 3.779482 1.075638 1.826865 0.000000 15 H 2.542396 2.116058 3.015206 2.592763 0.000000 16 H 3.057115 2.096625 2.841167 2.496403 1.745033 17 Br 3.294262 2.420757 2.670341 2.692075 2.990594 18 Cl 4.472965 2.662774 2.601391 2.698963 4.110723 16 17 18 16 H 0.000000 17 Br 4.114757 0.000000 18 Cl 2.747496 5.001785 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9373661 0.6397999 0.3968221 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 537.5073639141 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 537.4795129119 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.831216 0.165606 0.799461 2 C 2 1.9255 1.100 1.749964 -0.555590 -0.181194 3 C 3 1.9255 1.100 2.876164 -1.320765 0.511070 4 C 4 1.9255 1.100 3.777522 -2.065351 -0.472307 5 H 5 1.4430 1.100 4.250939 -1.371989 -1.172903 6 H 6 1.4430 1.100 4.570179 -2.610159 0.045541 7 H 7 1.4430 1.100 3.203066 -2.787805 -1.058701 8 H 8 1.4430 1.100 2.440883 -2.033225 1.220339 9 H 9 1.4430 1.100 3.476324 -0.623848 1.106270 10 H 10 1.4430 1.100 2.172687 0.175782 -0.877541 11 H 11 1.4430 1.100 1.153851 -1.252582 -0.779688 12 C 12 1.9255 1.100 -0.333877 0.843695 0.151611 13 H 13 1.4430 1.100 -0.339584 1.016286 -0.908716 14 H 14 1.4430 1.100 -0.973428 1.475774 0.741905 15 H 15 1.4430 1.100 0.455671 -0.528815 1.555367 16 H 16 1.4430 1.100 1.386934 0.932042 1.346116 17 Br 17 2.0945 1.100 -2.037563 -0.862728 -0.062019 18 Cl 18 1.9735 1.100 0.915704 3.172595 -0.172632 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.07D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000158 -0.000166 -0.000011 Rot= 1.000000 0.000001 -0.000000 -0.000013 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7747347. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 840 500. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 940 324. Error on total polarization charges = 0.03221 SCF Done: E(RB3LYP) = -3231.79781483 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.70944060D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.02D-01 1.55D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.02D-03 1.31D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.13D-04 1.57D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.82D-07 8.93D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.45D-09 4.71D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.17D-12 1.53D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.25D-15 7.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002605905 -0.002894011 -0.000095551 2 6 -0.000772900 -0.000913713 0.000040009 3 6 -0.000007983 0.000076705 -0.000012493 4 6 0.000120959 0.000169450 0.000006732 5 1 -0.000003032 0.000011822 -0.000010825 6 1 0.000021120 0.000028924 0.000000019 7 1 0.000014851 0.000000844 0.000011795 8 1 0.000039880 -0.000001009 0.000016331 9 1 -0.000021345 0.000040568 -0.000019664 10 1 -0.000143688 0.000002245 0.000039789 11 1 0.000063091 -0.000144269 -0.000051587 12 6 -0.008718692 -0.011401538 0.000159031 13 1 -0.000073420 -0.000089598 0.000160701 14 1 -0.000161159 -0.000365518 0.000002431 15 1 0.000329534 -0.000205883 0.000287373 16 1 -0.000489828 0.000238943 -0.000436947 17 35 0.009349058 0.007687755 0.001270753 18 17 0.003059460 0.007758284 -0.001367898 ------------------------------------------------------------------- Cartesian Forces: Max 0.011401538 RMS 0.002864904 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 1.19890 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829007 0.163166 0.799367 2 6 0 1.749305 -0.556363 -0.181161 3 6 0 2.876154 -1.320698 0.511059 4 6 0 3.777623 -2.065207 -0.472301 5 1 0 4.250906 -1.371869 -1.173013 6 1 0 4.570391 -2.609864 0.045543 7 1 0 3.203215 -2.787797 -1.058581 8 1 0 2.441284 -2.033234 1.220506 9 1 0 3.476106 -0.623435 1.106069 10 1 0 2.171238 0.175801 -0.877144 11 1 0 1.154478 -1.254037 -0.780208 12 6 0 -0.341193 0.834120 0.151755 13 1 0 -0.340364 1.015389 -0.907352 14 1 0 -0.975141 1.472159 0.742004 15 1 0 0.458904 -0.530926 1.558269 16 1 0 1.382065 0.934475 1.341800 17 35 0 -2.036361 -0.861742 -0.061856 18 17 0 0.916582 3.174824 -0.173026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525157 0.000000 3 C 2.544757 1.527471 0.000000 4 C 3.908595 2.544689 1.527722 0.000000 5 H 4.237453 2.811908 2.174548 1.093486 0.000000 6 H 4.717616 3.496682 2.179241 1.092380 1.766233 7 H 4.218651 2.804107 2.173273 1.093528 1.765107 8 H 2.756985 2.150500 1.095506 2.156946 3.072632 9 H 2.778478 2.154832 1.095516 2.158905 2.520850 10 H 2.147658 1.094753 2.159520 2.786841 2.609184 11 H 2.146964 1.095183 2.153134 2.762913 3.123467 12 C 1.496311 2.532678 3.888916 5.075449 5.263912 13 H 2.237544 2.713757 4.220804 5.161120 5.181635 14 H 2.229732 3.519906 4.762968 6.047830 6.250388 15 H 1.093010 2.165963 2.750180 4.182239 4.748301 16 H 1.093172 2.162607 2.829883 4.245909 4.457999 17 Br 3.162669 3.799836 4.967059 5.951403 6.405047 18 Cl 3.165960 3.822989 4.951526 5.977712 5.726264 6 7 8 9 10 6 H 0.000000 7 H 1.766329 0.000000 8 H 2.499227 2.518757 0.000000 9 H 2.503613 3.073213 1.752565 0.000000 10 H 3.790411 3.143375 3.058250 2.504914 0.000000 11 H 3.766774 2.574341 2.503173 3.057067 1.757166 12 C 5.999663 5.210185 4.135955 4.196063 2.793623 13 H 6.177862 5.200389 4.643215 4.615739 2.648389 14 H 6.921047 6.232815 4.918201 4.933320 3.768539 15 H 4.849190 4.412778 2.510148 3.052302 3.059867 16 H 4.940449 4.788916 3.153403 2.620622 2.474286 17 Br 6.834957 5.670653 4.802723 5.639869 4.409657 18 Cl 6.845488 6.447150 5.602723 4.755419 3.326271 11 12 13 14 15 11 H 0.000000 12 C 2.732396 0.000000 13 H 2.720481 1.074508 0.000000 14 H 3.779491 1.075814 1.825364 0.000000 15 H 2.544639 2.117023 3.018146 2.595211 0.000000 16 H 3.056844 2.096638 2.834076 2.491040 1.745418 17 Br 3.294144 2.407317 2.667375 2.686907 2.993424 18 Cl 4.476614 2.677008 2.604286 2.704619 4.115754 16 17 18 16 H 0.000000 17 Br 4.108805 0.000000 18 Cl 2.744182 5.002609 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9370372 0.6401122 0.3968802 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 537.6771702326 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 537.6493278559 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.829007 0.163166 0.799367 2 C 2 1.9255 1.100 1.749305 -0.556363 -0.181161 3 C 3 1.9255 1.100 2.876154 -1.320698 0.511059 4 C 4 1.9255 1.100 3.777623 -2.065207 -0.472301 5 H 5 1.4430 1.100 4.250906 -1.371869 -1.173013 6 H 6 1.4430 1.100 4.570391 -2.609864 0.045543 7 H 7 1.4430 1.100 3.203215 -2.787797 -1.058581 8 H 8 1.4430 1.100 2.441284 -2.033234 1.220506 9 H 9 1.4430 1.100 3.476106 -0.623435 1.106069 10 H 10 1.4430 1.100 2.171238 0.175801 -0.877144 11 H 11 1.4430 1.100 1.154478 -1.254037 -0.780208 12 C 12 1.9255 1.100 -0.341193 0.834120 0.151755 13 H 13 1.4430 1.100 -0.340364 1.015389 -0.907352 14 H 14 1.4430 1.100 -0.975141 1.472159 0.742004 15 H 15 1.4430 1.100 0.458904 -0.530926 1.558269 16 H 16 1.4430 1.100 1.382065 0.934475 1.341800 17 Br 17 2.0945 1.100 -2.036361 -0.861742 -0.061856 18 Cl 18 1.9735 1.100 0.916582 3.174824 -0.173026 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.08D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000163 -0.000170 -0.000012 Rot= 1.000000 0.000001 -0.000000 -0.000013 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7718448. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 979 206. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 998 205. Error on total polarization charges = 0.03219 SCF Done: E(RB3LYP) = -3231.79827348 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.70883588D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.01D-01 1.52D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.01D-03 1.28D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.11D-04 1.53D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.69D-07 8.74D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.42D-09 4.57D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.15D-12 1.56D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.22D-15 7.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002795798 -0.003071380 -0.000114311 2 6 -0.000841274 -0.000978819 0.000041007 3 6 -0.000016274 0.000086008 -0.000014379 4 6 0.000126245 0.000184475 0.000008466 5 1 -0.000003763 0.000012858 -0.000011711 6 1 0.000022543 0.000031677 0.000000301 7 1 0.000015958 0.000000740 0.000012936 8 1 0.000042692 -0.000000631 0.000017896 9 1 -0.000023706 0.000044328 -0.000021647 10 1 -0.000154095 0.000001080 0.000041689 11 1 0.000066285 -0.000154324 -0.000055041 12 6 -0.009179435 -0.011975044 0.000155431 13 1 -0.000089556 -0.000108545 0.000173236 14 1 -0.000175883 -0.000397581 0.000003412 15 1 0.000339021 -0.000216790 0.000297350 16 1 -0.000522544 0.000244906 -0.000460271 17 35 0.009993065 0.008175412 0.001361184 18 17 0.003196519 0.008121629 -0.001435548 ------------------------------------------------------------------- Cartesian Forces: Max 0.011975044 RMS 0.003026321 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 1.29113 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826757 0.160706 0.799262 2 6 0 1.748624 -0.557150 -0.181129 3 6 0 2.876138 -1.320628 0.511047 4 6 0 3.777723 -2.065057 -0.472294 5 1 0 4.250868 -1.371745 -1.173126 6 1 0 4.570606 -2.609557 0.045547 7 1 0 3.203368 -2.787791 -1.058455 8 1 0 2.441693 -2.033238 1.220679 9 1 0 3.475875 -0.623007 1.105859 10 1 0 2.169762 0.175807 -0.876750 11 1 0 1.155103 -1.255516 -0.780735 12 6 0 -0.348504 0.824576 0.151889 13 1 0 -0.341259 1.014353 -0.905926 14 1 0 -0.976903 1.468418 0.742104 15 1 0 0.462061 -0.533033 1.561115 16 1 0 1.377129 0.936836 1.337480 17 35 0 -2.035141 -0.860747 -0.061689 18 17 0 0.917453 3.177039 -0.173418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525229 0.000000 3 C 2.545070 1.527512 0.000000 4 C 3.908846 2.544760 1.527740 0.000000 5 H 4.238308 2.812267 2.174611 1.093487 0.000000 6 H 4.717929 3.496761 2.179278 1.092384 1.766232 7 H 4.218179 2.803880 2.173243 1.093532 1.765103 8 H 2.756629 2.150406 1.095506 2.156883 3.072619 9 H 2.779574 2.155011 1.095519 2.158979 2.520912 10 H 2.147768 1.094748 2.159691 2.787578 2.610317 11 H 2.147066 1.095221 2.152882 2.761997 3.122697 12 C 1.497015 2.533379 3.889628 5.075956 5.266280 13 H 2.236211 2.713405 4.220379 5.161087 5.181939 14 H 2.228579 3.519060 4.762152 6.047039 6.250137 15 H 1.093022 2.165927 2.747857 4.180367 4.747059 16 H 1.093144 2.162446 2.833048 4.248469 4.459939 17 Br 3.158333 3.797804 4.965902 5.950491 6.403930 18 Cl 3.170583 3.825581 4.953175 5.979134 5.727347 6 7 8 9 10 6 H 0.000000 7 H 1.766331 0.000000 8 H 2.499070 2.518721 0.000000 9 H 2.503814 3.073241 1.752561 0.000000 10 H 3.791165 3.143926 3.058273 2.504949 0.000000 11 H 3.765877 2.573010 2.503163 3.057006 1.757110 12 C 6.000185 5.208639 4.134563 4.198979 2.796545 13 H 6.177738 5.200380 4.642745 4.615056 2.647497 14 H 6.920255 6.231532 4.917055 4.932911 3.767364 15 H 4.846550 4.411445 2.507081 3.049332 3.059720 16 H 4.944116 4.790459 3.157258 2.625164 2.471891 17 Br 6.834159 5.670011 4.802213 5.638350 4.406811 18 Cl 6.846763 6.448868 5.604802 4.756303 3.327213 11 12 13 14 15 11 H 0.000000 12 C 2.730825 0.000000 13 H 2.721595 1.074728 0.000000 14 H 3.779458 1.075998 1.823792 0.000000 15 H 2.546872 2.118026 3.020930 2.597537 0.000000 16 H 3.056557 2.096673 2.826966 2.485663 1.745816 17 Br 3.294014 2.393882 2.664202 2.681596 2.996149 18 Cl 4.480274 2.691200 2.607323 2.710379 4.120755 16 17 18 16 H 0.000000 17 Br 4.102751 0.000000 18 Cl 2.740917 5.003400 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9367116 0.6404313 0.3969411 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 537.8534447405 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 537.8256105514 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.826757 0.160706 0.799262 2 C 2 1.9255 1.100 1.748624 -0.557150 -0.181129 3 C 3 1.9255 1.100 2.876138 -1.320628 0.511047 4 C 4 1.9255 1.100 3.777723 -2.065057 -0.472294 5 H 5 1.4430 1.100 4.250868 -1.371745 -1.173126 6 H 6 1.4430 1.100 4.570606 -2.609557 0.045547 7 H 7 1.4430 1.100 3.203368 -2.787791 -1.058455 8 H 8 1.4430 1.100 2.441693 -2.033238 1.220679 9 H 9 1.4430 1.100 3.475875 -0.623007 1.105859 10 H 10 1.4430 1.100 2.169762 0.175807 -0.876750 11 H 11 1.4430 1.100 1.155103 -1.255516 -0.780735 12 C 12 1.9255 1.100 -0.348504 0.824576 0.151889 13 H 13 1.4430 1.100 -0.341259 1.014353 -0.905926 14 H 14 1.4430 1.100 -0.976903 1.468418 0.742104 15 H 15 1.4430 1.100 0.462061 -0.533033 1.561115 16 H 16 1.4430 1.100 1.377129 0.936836 1.337480 17 Br 17 2.0945 1.100 -2.035141 -0.860747 -0.061689 18 Cl 18 1.9735 1.100 0.917453 3.177039 -0.173418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.08D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000168 -0.000174 -0.000012 Rot= 1.000000 0.000001 -0.000000 -0.000013 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7728075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 991 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 810 416. Error on total polarization charges = 0.03217 SCF Done: E(RB3LYP) = -3231.79875502 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.70817021D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.01D-01 1.48D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.99D-03 1.25D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.10D-04 1.50D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.57D-07 8.55D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.39D-09 4.42D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.14D-12 1.57D-07. 11 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.20D-15 6.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002980842 -0.003240998 -0.000133961 2 6 -0.000910382 -0.001043362 0.000041399 3 6 -0.000025811 0.000095472 -0.000016354 4 6 0.000130987 0.000199873 0.000010390 5 1 -0.000004563 0.000013944 -0.000012578 6 1 0.000023933 0.000034522 0.000000636 7 1 0.000017085 0.000000622 0.000014093 8 1 0.000045446 -0.000000218 0.000019497 9 1 -0.000026198 0.000048159 -0.000023690 10 1 -0.000164332 -0.000000294 0.000043405 11 1 0.000069121 -0.000164156 -0.000058359 12 6 -0.009598481 -0.012492158 0.000151306 13 1 -0.000106717 -0.000128699 0.000185336 14 1 -0.000190484 -0.000428785 0.000004477 15 1 0.000345995 -0.000226970 0.000305501 16 1 -0.000553765 0.000248589 -0.000481452 17 35 0.010609501 0.008631989 0.001448358 18 17 0.003319507 0.008452470 -0.001498005 ------------------------------------------------------------------- Cartesian Forces: Max 0.012492158 RMS 0.003176008 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 1.38335 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824465 0.158226 0.799148 2 6 0 1.747919 -0.557952 -0.181098 3 6 0 2.876115 -1.320553 0.511034 4 6 0 3.777822 -2.064902 -0.472285 5 1 0 4.250823 -1.371616 -1.173241 6 1 0 4.570824 -2.609237 0.045554 7 1 0 3.203525 -2.787786 -1.058325 8 1 0 2.442109 -2.033239 1.220860 9 1 0 3.475631 -0.622561 1.105640 10 1 0 2.168258 0.175799 -0.876357 11 1 0 1.155726 -1.257020 -0.781269 12 6 0 -0.355809 0.815063 0.152013 13 1 0 -0.342272 1.013177 -0.904442 14 1 0 -0.978716 1.464555 0.742206 15 1 0 0.465139 -0.535138 1.563906 16 1 0 1.372128 0.939120 1.333161 17 35 0 -2.033904 -0.859743 -0.061520 18 17 0 0.918318 3.179243 -0.173809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525307 0.000000 3 C 2.545401 1.527558 0.000000 4 C 3.909113 2.544837 1.527759 0.000000 5 H 4.239182 2.812637 2.174676 1.093488 0.000000 6 H 4.718259 3.496847 2.179316 1.092388 1.766230 7 H 4.217715 2.803654 2.173214 1.093536 1.765099 8 H 2.756289 2.150315 1.095507 2.156820 3.072607 9 H 2.780692 2.155193 1.095522 2.159054 2.520973 10 H 2.147884 1.094743 2.159858 2.788318 2.611458 11 H 2.147178 1.095260 2.152632 2.761075 3.121923 12 C 1.497753 2.534128 3.890384 5.076501 5.268674 13 H 2.234823 2.713038 4.219939 5.161057 5.182279 14 H 2.227375 3.518177 4.761302 6.046215 6.249871 15 H 1.093034 2.165891 2.745583 4.178532 4.745849 16 H 1.093115 2.162273 2.836193 4.251018 4.461887 17 Br 3.153931 3.795729 4.964720 5.949563 6.402791 18 Cl 3.175216 3.828174 4.954810 5.980544 5.728418 6 7 8 9 10 6 H 0.000000 7 H 1.766334 0.000000 8 H 2.498910 2.518686 0.000000 9 H 2.504019 3.073269 1.752556 0.000000 10 H 3.791922 3.144476 3.058294 2.504978 0.000000 11 H 3.764974 2.571670 2.503161 3.056947 1.757053 12 C 6.000741 5.207139 4.133231 4.201916 2.799485 13 H 6.177612 5.200353 4.642233 4.614375 2.646649 14 H 6.919430 6.230205 4.915864 4.932479 3.766177 15 H 4.843959 4.410134 2.504076 3.046427 3.059564 16 H 4.947771 4.791978 3.161074 2.629704 2.469504 17 Br 6.833347 5.669359 4.801695 5.636798 4.403915 18 Cl 6.848024 6.450579 5.606871 4.757159 3.328152 11 12 13 14 15 11 H 0.000000 12 C 2.729338 0.000000 13 H 2.722676 1.074955 0.000000 14 H 3.779391 1.076188 1.822156 0.000000 15 H 2.549093 2.119066 3.023563 2.599746 0.000000 16 H 3.056252 2.096727 2.819843 2.480278 1.746227 17 Br 3.293874 2.380457 2.660820 2.676146 2.998765 18 Cl 4.483949 2.705347 2.610508 2.716243 4.125730 16 17 18 16 H 0.000000 17 Br 4.096595 0.000000 18 Cl 2.737709 5.004161 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9363887 0.6407571 0.3970046 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 538.0361485471 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 538.0083220987 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.824465 0.158226 0.799148 2 C 2 1.9255 1.100 1.747919 -0.557952 -0.181098 3 C 3 1.9255 1.100 2.876115 -1.320553 0.511034 4 C 4 1.9255 1.100 3.777822 -2.064902 -0.472285 5 H 5 1.4430 1.100 4.250823 -1.371616 -1.173241 6 H 6 1.4430 1.100 4.570824 -2.609237 0.045554 7 H 7 1.4430 1.100 3.203525 -2.787786 -1.058325 8 H 8 1.4430 1.100 2.442109 -2.033239 1.220860 9 H 9 1.4430 1.100 3.475631 -0.622561 1.105640 10 H 10 1.4430 1.100 2.168258 0.175799 -0.876357 11 H 11 1.4430 1.100 1.155726 -1.257020 -0.781269 12 C 12 1.9255 1.100 -0.355809 0.815063 0.152013 13 H 13 1.4430 1.100 -0.342272 1.013177 -0.904442 14 H 14 1.4430 1.100 -0.978716 1.464555 0.742206 15 H 15 1.4430 1.100 0.465139 -0.535138 1.563906 16 H 16 1.4430 1.100 1.372128 0.939120 1.333161 17 Br 17 2.0945 1.100 -2.033904 -0.859743 -0.061520 18 Cl 18 1.9735 1.100 0.918318 3.179243 -0.173809 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.08D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000173 -0.000178 -0.000012 Rot= 1.000000 0.000001 -0.000000 -0.000013 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7747347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 938 729. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 1.18D-15 for 806 526. Error on total polarization charges = 0.03216 SCF Done: E(RB3LYP) = -3231.79925743 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.70742951D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.00D-01 1.47D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.97D-03 1.23D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.09D-04 1.46D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.45D-07 8.42D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.35D-09 4.26D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.12D-12 1.58D-07. 11 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.18D-15 6.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003160195 -0.003402514 -0.000154212 2 6 -0.000980198 -0.001107361 0.000041123 3 6 -0.000036631 0.000105062 -0.000018405 4 6 0.000135159 0.000215657 0.000012509 5 1 -0.000005434 0.000015081 -0.000013423 6 1 0.000025290 0.000037462 0.000001029 7 1 0.000018232 0.000000486 0.000015265 8 1 0.000048139 0.000000230 0.000021137 9 1 -0.000028823 0.000052057 -0.000025795 10 1 -0.000174403 -0.000001890 0.000044938 11 1 0.000071569 -0.000173754 -0.000061523 12 6 -0.009974220 -0.012950744 0.000147006 13 1 -0.000124729 -0.000149793 0.000196908 14 1 -0.000204687 -0.000459032 0.000005572 15 1 0.000350446 -0.000236446 0.000311852 16 1 -0.000583251 0.000249939 -0.000500340 17 35 0.011194952 0.009054144 0.001531909 18 17 0.003428784 0.008751414 -0.001555549 ------------------------------------------------------------------- Cartesian Forces: Max 0.012950744 RMS 0.003313377 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 1.47558 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822128 0.155721 0.799023 2 6 0 1.747189 -0.558772 -0.181068 3 6 0 2.876084 -1.320474 0.511020 4 6 0 3.777921 -2.064741 -0.472276 5 1 0 4.250773 -1.371482 -1.173360 6 1 0 4.571046 -2.608904 0.045565 7 1 0 3.203686 -2.787782 -1.058189 8 1 0 2.442532 -2.033235 1.221048 9 1 0 3.475373 -0.622099 1.105410 10 1 0 2.166722 0.175777 -0.875967 11 1 0 1.156345 -1.258551 -0.781811 12 6 0 -0.363106 0.805586 0.152129 13 1 0 -0.343405 1.011859 -0.902905 14 1 0 -0.980581 1.460575 0.742311 15 1 0 0.468134 -0.537244 1.566642 16 1 0 1.367060 0.941324 1.328844 17 35 0 -2.032649 -0.858731 -0.061348 18 17 0 0.919177 3.181437 -0.174200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525391 0.000000 3 C 2.545748 1.527607 0.000000 4 C 3.909394 2.544920 1.527781 0.000000 5 H 4.240076 2.813018 2.174743 1.093489 0.000000 6 H 4.718606 3.496938 2.179357 1.092392 1.766229 7 H 4.217259 2.803429 2.173185 1.093539 1.765095 8 H 2.755965 2.150227 1.095507 2.156757 3.072595 9 H 2.781831 2.155378 1.095524 2.159130 2.521033 10 H 2.148005 1.094739 2.160022 2.789059 2.612608 11 H 2.147301 1.095299 2.152382 2.760147 3.121145 12 C 1.498524 2.534923 3.891180 5.077082 5.271093 13 H 2.233382 2.712657 4.219487 5.161030 5.182656 14 H 2.226122 3.517260 4.760420 6.045363 6.249592 15 H 1.093047 2.165857 2.743358 4.176736 4.744673 16 H 1.093084 2.162087 2.839317 4.253552 4.463842 17 Br 3.149460 3.793611 4.963514 5.948617 6.401630 18 Cl 3.179865 3.830772 4.956432 5.981944 5.729479 6 7 8 9 10 6 H 0.000000 7 H 1.766336 0.000000 8 H 2.498746 2.518655 0.000000 9 H 2.504229 3.073298 1.752552 0.000000 10 H 3.792683 3.145026 3.058313 2.505000 0.000000 11 H 3.764065 2.570319 2.503169 3.056887 1.756993 12 C 6.001329 5.205686 4.131960 4.204872 2.802440 13 H 6.177487 5.200311 4.641682 4.613698 2.645845 14 H 6.918575 6.228839 4.914631 4.932027 3.764976 15 H 4.841420 4.408844 2.501135 3.043587 3.059402 16 H 4.951408 4.793470 3.164847 2.634235 2.467126 17 Br 6.832520 5.668698 4.801171 5.635212 4.400969 18 Cl 6.849270 6.452287 5.608934 4.757986 3.329090 11 12 13 14 15 11 H 0.000000 12 C 2.727936 0.000000 13 H 2.723724 1.075189 0.000000 14 H 3.779292 1.076384 1.820460 0.000000 15 H 2.551303 2.120140 3.026049 2.601841 0.000000 16 H 3.055931 2.096797 2.812715 2.474886 1.746648 17 Br 3.293722 2.367043 2.657229 2.670561 3.001269 18 Cl 4.487643 2.719450 2.613847 2.722212 4.130685 16 17 18 16 H 0.000000 17 Br 4.090336 0.000000 18 Cl 2.734566 5.004894 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9360678 0.6410897 0.3970705 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 538.2252396547 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 538.1974205086 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.822128 0.155721 0.799023 2 C 2 1.9255 1.100 1.747189 -0.558772 -0.181068 3 C 3 1.9255 1.100 2.876084 -1.320474 0.511020 4 C 4 1.9255 1.100 3.777921 -2.064741 -0.472276 5 H 5 1.4430 1.100 4.250773 -1.371482 -1.173360 6 H 6 1.4430 1.100 4.571046 -2.608904 0.045565 7 H 7 1.4430 1.100 3.203686 -2.787782 -1.058189 8 H 8 1.4430 1.100 2.442532 -2.033235 1.221048 9 H 9 1.4430 1.100 3.475373 -0.622099 1.105410 10 H 10 1.4430 1.100 2.166722 0.175777 -0.875967 11 H 11 1.4430 1.100 1.156345 -1.258551 -0.781811 12 C 12 1.9255 1.100 -0.363106 0.805586 0.152129 13 H 13 1.4430 1.100 -0.343405 1.011859 -0.902905 14 H 14 1.4430 1.100 -0.980581 1.460575 0.742311 15 H 15 1.4430 1.100 0.468134 -0.537244 1.566642 16 H 16 1.4430 1.100 1.367060 0.941324 1.328844 17 Br 17 2.0945 1.100 -2.032649 -0.858731 -0.061348 18 Cl 18 1.9735 1.100 0.919177 3.181437 -0.174200 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.08D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000178 -0.000182 -0.000013 Rot= 1.000000 0.000001 -0.000000 -0.000013 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7737708. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 841 503. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 1.15D-15 for 514 486. Error on total polarization charges = 0.03214 SCF Done: E(RB3LYP) = -3231.79977861 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.70660180D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.98D-02 1.48D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.94D-03 1.21D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.08D-04 1.43D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.34D-07 8.44D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.32D-09 4.09D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.10D-12 1.58D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.17D-15 6.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003333039 -0.003555645 -0.000174904 2 6 -0.001050655 -0.001170849 0.000040151 3 6 -0.000048772 0.000114735 -0.000020535 4 6 0.000138732 0.000231834 0.000014828 5 1 -0.000006383 0.000016275 -0.000014244 6 1 0.000026613 0.000040506 0.000001480 7 1 0.000019403 0.000000331 0.000016453 8 1 0.000050768 0.000000711 0.000022815 9 1 -0.000031586 0.000056020 -0.000027963 10 1 -0.000184304 -0.000003714 0.000046280 11 1 0.000073592 -0.000183106 -0.000064512 12 6 -0.010304732 -0.013349046 0.000142640 13 1 -0.000143376 -0.000171489 0.000207749 14 1 -0.000218417 -0.000487972 0.000006817 15 1 0.000352350 -0.000245238 0.000316418 16 1 -0.000610774 0.000249010 -0.000516829 17 35 0.011745912 0.009438510 0.001611415 18 17 0.003524668 0.009019129 -0.001608060 ------------------------------------------------------------------- Cartesian Forces: Max 0.013349046 RMS 0.003437838 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 1.56780 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819746 0.153190 0.798888 2 6 0 1.746432 -0.559609 -0.181041 3 6 0 2.876046 -1.320391 0.511005 4 6 0 3.778018 -2.064574 -0.472264 5 1 0 4.250715 -1.371341 -1.173481 6 1 0 4.571272 -2.608554 0.045579 7 1 0 3.203852 -2.787780 -1.058048 8 1 0 2.442964 -2.033228 1.221245 9 1 0 3.475099 -0.621617 1.105168 10 1 0 2.165152 0.175740 -0.875578 11 1 0 1.156961 -1.260111 -0.782359 12 6 0 -0.370392 0.796144 0.152238 13 1 0 -0.344658 1.010399 -0.901318 14 1 0 -0.982496 1.456482 0.742422 15 1 0 0.471042 -0.539354 1.569322 16 1 0 1.361929 0.943441 1.324532 17 35 0 -2.031376 -0.857711 -0.061173 18 17 0 0.920030 3.183624 -0.174591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525481 0.000000 3 C 2.546112 1.527659 0.000000 4 C 3.909691 2.545009 1.527803 0.000000 5 H 4.240989 2.813411 2.174812 1.093489 0.000000 6 H 4.718968 3.497035 2.179399 1.092396 1.766228 7 H 4.216809 2.803205 2.173158 1.093543 1.765091 8 H 2.755657 2.150142 1.095507 2.156694 3.072584 9 H 2.782991 2.155567 1.095527 2.159208 2.521093 10 H 2.148130 1.094736 2.160183 2.789804 2.613768 11 H 2.147435 1.095338 2.152134 2.759214 3.120363 12 C 1.499324 2.535762 3.892017 5.077698 5.273534 13 H 2.231892 2.712266 4.219025 5.161009 5.183070 14 H 2.224821 3.516313 4.759508 6.044484 6.249301 15 H 1.093060 2.165826 2.741185 4.174981 4.743533 16 H 1.093051 2.161887 2.842413 4.256069 4.465801 17 Br 3.144920 3.791447 4.962282 5.947653 6.400447 18 Cl 3.184532 3.833377 4.958043 5.983335 5.730529 6 7 8 9 10 6 H 0.000000 7 H 1.766339 0.000000 8 H 2.498577 2.518626 0.000000 9 H 2.504445 3.073328 1.752547 0.000000 10 H 3.793447 3.145576 3.058330 2.505014 0.000000 11 H 3.763151 2.568957 2.503187 3.056829 1.756932 12 C 6.001949 5.204280 4.130750 4.207841 2.805404 13 H 6.177363 5.200255 4.641096 4.613026 2.645084 14 H 6.917691 6.227436 4.913361 4.931555 3.763763 15 H 4.838933 4.407578 2.498258 3.040817 3.059233 16 H 4.955026 4.794933 3.168574 2.638753 2.464755 17 Br 6.831677 5.668028 4.800641 5.633592 4.397968 18 Cl 6.850502 6.453992 5.610992 4.758784 3.330027 11 12 13 14 15 11 H 0.000000 12 C 2.726621 0.000000 13 H 2.724744 1.075429 0.000000 14 H 3.779168 1.076585 1.818711 0.000000 15 H 2.553504 2.121248 3.028393 2.603823 0.000000 16 H 3.055593 2.096880 2.805590 2.469491 1.747078 17 Br 3.293558 2.353646 2.653431 2.664846 3.003658 18 Cl 4.491359 2.733509 2.617342 2.728285 4.135624 16 17 18 16 H 0.000000 17 Br 4.083974 0.000000 18 Cl 2.731495 5.005602 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9357479 0.6414291 0.3971387 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 538.4206695073 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 538.3928572477 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.819746 0.153190 0.798888 2 C 2 1.9255 1.100 1.746432 -0.559609 -0.181041 3 C 3 1.9255 1.100 2.876046 -1.320391 0.511005 4 C 4 1.9255 1.100 3.778018 -2.064574 -0.472264 5 H 5 1.4430 1.100 4.250715 -1.371341 -1.173481 6 H 6 1.4430 1.100 4.571272 -2.608554 0.045579 7 H 7 1.4430 1.100 3.203852 -2.787780 -1.058048 8 H 8 1.4430 1.100 2.442964 -2.033228 1.221245 9 H 9 1.4430 1.100 3.475099 -0.621617 1.105168 10 H 10 1.4430 1.100 2.165152 0.175740 -0.875578 11 H 11 1.4430 1.100 1.156961 -1.260111 -0.782359 12 C 12 1.9255 1.100 -0.370392 0.796144 0.152238 13 H 13 1.4430 1.100 -0.344658 1.010399 -0.901318 14 H 14 1.4430 1.100 -0.982496 1.456482 0.742422 15 H 15 1.4430 1.100 0.471042 -0.539354 1.569322 16 H 16 1.4430 1.100 1.361929 0.943441 1.324532 17 Br 17 2.0945 1.100 -2.031376 -0.857711 -0.061173 18 Cl 18 1.9735 1.100 0.920030 3.183624 -0.174591 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.09D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000184 -0.000187 -0.000013 Rot= 1.000000 0.000001 -0.000000 -0.000013 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7737708. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 771 263. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 794 479. Error on total polarization charges = 0.03212 SCF Done: E(RB3LYP) = -3231.80031640 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.70567653D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.93D-02 1.49D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.92D-03 1.22D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.06D-04 1.39D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.25D-07 8.42D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.28D-09 3.91D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.09D-12 1.57D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.16D-15 6.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003498439 -0.003699966 -0.000195840 2 6 -0.001121663 -0.001233867 0.000038454 3 6 -0.000062273 0.000124442 -0.000022748 4 6 0.000141681 0.000248410 0.000017353 5 1 -0.000007416 0.000017528 -0.000015041 6 1 0.000027902 0.000043657 0.000001992 7 1 0.000020599 0.000000154 0.000017658 8 1 0.000053328 0.000001222 0.000024535 9 1 -0.000034488 0.000060046 -0.000030197 10 1 -0.000194028 -0.000005771 0.000047419 11 1 0.000075156 -0.000192205 -0.000067299 12 6 -0.010588202 -0.013685389 0.000138468 13 1 -0.000162416 -0.000193443 0.000217719 14 1 -0.000231511 -0.000515317 0.000008249 15 1 0.000351705 -0.000253347 0.000319238 16 1 -0.000636159 0.000245834 -0.000530879 17 35 0.012258771 0.009781672 0.001686425 18 17 0.003607454 0.009256341 -0.001655507 ------------------------------------------------------------------- Cartesian Forces: Max 0.013685389 RMS 0.003548799 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 1.66003 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817316 0.150630 0.798742 2 6 0 1.745647 -0.560468 -0.181015 3 6 0 2.875999 -1.320303 0.510989 4 6 0 3.778115 -2.064400 -0.472252 5 1 0 4.250651 -1.371194 -1.173606 6 1 0 4.571503 -2.608188 0.045597 7 1 0 3.204023 -2.787780 -1.057900 8 1 0 2.443405 -2.033216 1.221451 9 1 0 3.474809 -0.621115 1.104915 10 1 0 2.163546 0.175686 -0.875191 11 1 0 1.157570 -1.261704 -0.782916 12 6 0 -0.377666 0.786741 0.152340 13 1 0 -0.346033 1.008800 -0.899688 14 1 0 -0.984461 1.452278 0.742540 15 1 0 0.473860 -0.541471 1.571947 16 1 0 1.356733 0.945468 1.320228 17 35 0 -2.030085 -0.856685 -0.060995 18 17 0 0.920879 3.185806 -0.174981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525577 0.000000 3 C 2.546492 1.527715 0.000000 4 C 3.910002 2.545104 1.527828 0.000000 5 H 4.241921 2.813816 2.174884 1.093490 0.000000 6 H 4.719346 3.497138 2.179443 1.092400 1.766227 7 H 4.216367 2.802982 2.173132 1.093547 1.765087 8 H 2.755365 2.150061 1.095508 2.156630 3.072573 9 H 2.784170 2.155759 1.095530 2.159287 2.521152 10 H 2.148258 1.094734 2.160340 2.790552 2.614938 11 H 2.147580 1.095376 2.151887 2.758277 3.119579 12 C 1.500151 2.536643 3.892890 5.078350 5.275996 13 H 2.230358 2.711866 4.218556 5.160993 5.183522 14 H 2.223476 3.515337 4.758568 6.043581 6.249001 15 H 1.093075 2.165798 2.739066 4.173268 4.742431 16 H 1.093017 2.161673 2.845480 4.258566 4.467762 17 Br 3.140306 3.789235 4.961025 5.946671 6.399240 18 Cl 3.189225 3.835994 4.959644 5.984717 5.731569 6 7 8 9 10 6 H 0.000000 7 H 1.766341 0.000000 8 H 2.498404 2.518600 0.000000 9 H 2.504666 3.073358 1.752542 0.000000 10 H 3.794215 3.146126 3.058345 2.505020 0.000000 11 H 3.762232 2.567585 2.503215 3.056772 1.756870 12 C 6.002600 5.202920 4.129600 4.210822 2.808374 13 H 6.177242 5.200187 4.640479 4.612362 2.644364 14 H 6.916780 6.226000 4.912055 4.931061 3.762537 15 H 4.836501 4.406336 2.495448 3.038117 3.059058 16 H 4.958619 4.796365 3.172250 2.643253 2.462392 17 Br 6.830819 5.667349 4.800105 5.631936 4.394911 18 Cl 6.851721 6.455697 5.613047 4.759553 3.330966 11 12 13 14 15 11 H 0.000000 12 C 2.725395 0.000000 13 H 2.725737 1.075673 0.000000 14 H 3.779023 1.076790 1.816914 0.000000 15 H 2.555695 2.122387 3.030601 2.605696 0.000000 16 H 3.055239 2.096973 2.798472 2.464096 1.747516 17 Br 3.293381 2.340268 2.649428 2.659006 3.005928 18 Cl 4.495103 2.747521 2.620997 2.734463 4.140553 16 17 18 16 H 0.000000 17 Br 4.077508 0.000000 18 Cl 2.728504 5.006288 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9354283 0.6417752 0.3972091 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 538.6223825778 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 538.5945768215 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.817316 0.150630 0.798742 2 C 2 1.9255 1.100 1.745647 -0.560468 -0.181015 3 C 3 1.9255 1.100 2.875999 -1.320303 0.510989 4 C 4 1.9255 1.100 3.778115 -2.064400 -0.472252 5 H 5 1.4430 1.100 4.250651 -1.371194 -1.173606 6 H 6 1.4430 1.100 4.571503 -2.608188 0.045597 7 H 7 1.4430 1.100 3.204023 -2.787780 -1.057900 8 H 8 1.4430 1.100 2.443405 -2.033216 1.221451 9 H 9 1.4430 1.100 3.474809 -0.621115 1.104915 10 H 10 1.4430 1.100 2.163546 0.175686 -0.875191 11 H 11 1.4430 1.100 1.157570 -1.261704 -0.782916 12 C 12 1.9255 1.100 -0.377666 0.786741 0.152340 13 H 13 1.4430 1.100 -0.346033 1.008800 -0.899688 14 H 14 1.4430 1.100 -0.984461 1.452278 0.742540 15 H 15 1.4430 1.100 0.473860 -0.541471 1.571947 16 H 16 1.4430 1.100 1.356733 0.945468 1.320228 17 Br 17 2.0945 1.100 -2.030085 -0.856685 -0.060995 18 Cl 18 1.9735 1.100 0.920879 3.185806 -0.174981 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.09D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000189 -0.000191 -0.000013 Rot= 1.000000 0.000001 -0.000000 -0.000014 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7718448. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 47. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 517 47. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 920. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 936 324. Error on total polarization charges = 0.03211 SCF Done: E(RB3LYP) = -3231.80086854 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.70464653D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.88D-02 1.50D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.89D-03 1.23D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.05D-04 1.35D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.16D-07 8.36D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.25D-09 3.73D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.07D-12 1.54D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.16D-15 6.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003655471 -0.003835100 -0.000216849 2 6 -0.001193107 -0.001296447 0.000036007 3 6 -0.000077163 0.000134129 -0.000025051 4 6 0.000143978 0.000265392 0.000020090 5 1 -0.000008537 0.000018845 -0.000015811 6 1 0.000029156 0.000046923 0.000002566 7 1 0.000021823 -0.000000049 0.000018880 8 1 0.000055815 0.000001762 0.000026295 9 1 -0.000037534 0.000064130 -0.000032499 10 1 -0.000203571 -0.000008076 0.000048344 11 1 0.000076227 -0.000201043 -0.000069857 12 6 -0.010822872 -0.013958308 0.000134820 13 1 -0.000181579 -0.000215310 0.000226706 14 1 -0.000243792 -0.000540773 0.000009909 15 1 0.000348524 -0.000260774 0.000320349 16 1 -0.000659274 0.000240401 -0.000542389 17 35 0.012729805 0.010080237 0.001756445 18 17 0.003677573 0.009464061 -0.001697955 ------------------------------------------------------------------- Cartesian Forces: Max 0.013958308 RMS 0.003645692 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 1.75226 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814836 0.148038 0.798585 2 6 0 1.744831 -0.561350 -0.180992 3 6 0 2.875942 -1.320211 0.510972 4 6 0 3.778212 -2.064218 -0.472238 5 1 0 4.250579 -1.371040 -1.173734 6 1 0 4.571738 -2.607804 0.045620 7 1 0 3.204201 -2.787781 -1.057746 8 1 0 2.443856 -2.033200 1.221666 9 1 0 3.474500 -0.620592 1.104649 10 1 0 2.161898 0.175614 -0.874806 11 1 0 1.158173 -1.263331 -0.783479 12 6 0 -0.384923 0.777380 0.152438 13 1 0 -0.347528 1.007062 -0.898016 14 1 0 -0.986475 1.447969 0.742667 15 1 0 0.476584 -0.543597 1.574517 16 1 0 1.351474 0.947399 1.315935 17 35 0 -2.028777 -0.855653 -0.060815 18 17 0 0.921725 3.187986 -0.175373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525678 0.000000 3 C 2.546887 1.527775 0.000000 4 C 3.910327 2.545206 1.527854 0.000000 5 H 4.242873 2.814233 2.174958 1.093491 0.000000 6 H 4.719739 3.497246 2.179489 1.092404 1.766225 7 H 4.215930 2.802758 2.173106 1.093550 1.765082 8 H 2.755087 2.149984 1.095508 2.156566 3.072563 9 H 2.785368 2.155954 1.095533 2.159368 2.521210 10 H 2.148389 1.094733 2.160493 2.791304 2.616120 11 H 2.147737 1.095415 2.151643 2.757334 3.118793 12 C 1.501000 2.537563 3.893800 5.079034 5.278477 13 H 2.228782 2.711458 4.218081 5.160986 5.184011 14 H 2.222087 3.514334 4.757601 6.042656 6.248691 15 H 1.093090 2.165775 2.737002 4.171599 4.741370 16 H 1.092981 2.161445 2.848512 4.261039 4.469722 17 Br 3.135618 3.786974 4.959740 5.945672 6.398009 18 Cl 3.193947 3.838627 4.961237 5.986091 5.732600 6 7 8 9 10 6 H 0.000000 7 H 1.766343 0.000000 8 H 2.498227 2.518578 0.000000 9 H 2.504893 3.073390 1.752536 0.000000 10 H 3.794987 3.146677 3.058359 2.505017 0.000000 11 H 3.761308 2.566203 2.503255 3.056716 1.756807 12 C 6.003280 5.201608 4.128511 4.213808 2.811343 13 H 6.177126 5.200108 4.639835 4.611705 2.643684 14 H 6.915844 6.224535 4.910718 4.930544 3.761298 15 H 4.834125 4.405118 2.492706 3.035491 3.058878 16 H 4.962184 4.797763 3.175871 2.647730 2.460037 17 Br 6.829946 5.666661 4.799564 5.630241 4.391794 18 Cl 6.852927 6.457404 5.615103 4.760291 3.331909 11 12 13 14 15 11 H 0.000000 12 C 2.724259 0.000000 13 H 2.726709 1.075921 0.000000 14 H 3.778861 1.076998 1.815074 0.000000 15 H 2.557876 2.123555 3.032676 2.607461 0.000000 16 H 3.054870 2.097071 2.791370 2.458701 1.747961 17 Br 3.293190 2.326913 2.645224 2.653046 3.008076 18 Cl 4.498880 2.761487 2.624814 2.740745 4.145477 16 17 18 16 H 0.000000 17 Br 4.070937 0.000000 18 Cl 2.725603 5.006955 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9351079 0.6421282 0.3972815 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 538.8303130354 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 538.8025134380 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.814836 0.148038 0.798585 2 C 2 1.9255 1.100 1.744831 -0.561350 -0.180992 3 C 3 1.9255 1.100 2.875942 -1.320211 0.510972 4 C 4 1.9255 1.100 3.778212 -2.064218 -0.472238 5 H 5 1.4430 1.100 4.250579 -1.371040 -1.173734 6 H 6 1.4430 1.100 4.571738 -2.607804 0.045620 7 H 7 1.4430 1.100 3.204201 -2.787781 -1.057746 8 H 8 1.4430 1.100 2.443856 -2.033200 1.221666 9 H 9 1.4430 1.100 3.474500 -0.620592 1.104649 10 H 10 1.4430 1.100 2.161898 0.175614 -0.874806 11 H 11 1.4430 1.100 1.158173 -1.263331 -0.783479 12 C 12 1.9255 1.100 -0.384923 0.777380 0.152438 13 H 13 1.4430 1.100 -0.347528 1.007062 -0.898016 14 H 14 1.4430 1.100 -0.986475 1.447969 0.742667 15 H 15 1.4430 1.100 0.476584 -0.543597 1.574517 16 H 16 1.4430 1.100 1.351474 0.947399 1.315935 17 Br 17 2.0945 1.100 -2.028777 -0.855653 -0.060815 18 Cl 18 1.9735 1.100 0.921725 3.187986 -0.175373 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.09D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000194 -0.000195 -0.000014 Rot= 1.000000 0.000001 0.000000 -0.000014 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7747347. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 927 338. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 854 549. Error on total polarization charges = 0.03210 SCF Done: E(RB3LYP) = -3231.80143273 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.70350646D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.83D-02 1.50D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.86D-03 1.23D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.04D-04 1.32D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.09D-07 8.26D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.22D-09 3.73D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.06D-12 1.51D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.17D-15 6.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003803204 -0.003960722 -0.000237736 2 6 -0.001264842 -0.001358610 0.000032791 3 6 -0.000093470 0.000143734 -0.000027451 4 6 0.000145597 0.000282781 0.000023044 5 1 -0.000009755 0.000020230 -0.000016553 6 1 0.000030376 0.000050310 0.000003205 7 1 0.000023077 -0.000000279 0.000020120 8 1 0.000058225 0.000002329 0.000028095 9 1 -0.000040728 0.000068270 -0.000034872 10 1 -0.000212926 -0.000010643 0.000049037 11 1 0.000076769 -0.000209610 -0.000072155 12 6 -0.011007151 -0.014166532 0.000132058 13 1 -0.000200575 -0.000236734 0.000234613 14 1 -0.000255104 -0.000564065 0.000011865 15 1 0.000342818 -0.000267546 0.000319780 16 1 -0.000679926 0.000232765 -0.000551223 17 35 0.013155261 0.010330880 0.001820947 18 17 0.003735559 0.009643441 -0.001735565 ------------------------------------------------------------------- Cartesian Forces: Max 0.014166532 RMS 0.003727984 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 1.84449 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812306 0.145411 0.798418 2 6 0 1.743982 -0.562258 -0.180972 3 6 0 2.875875 -1.320114 0.510953 4 6 0 3.778307 -2.064027 -0.472222 5 1 0 4.250498 -1.370877 -1.173866 6 1 0 4.571979 -2.607399 0.045648 7 1 0 3.204385 -2.787784 -1.057585 8 1 0 2.444318 -2.033181 1.221892 9 1 0 3.474170 -0.620044 1.104369 10 1 0 2.160207 0.175523 -0.874423 11 1 0 1.158768 -1.264997 -0.784050 12 6 0 -0.392163 0.768062 0.152531 13 1 0 -0.349144 1.005189 -0.896308 14 1 0 -0.988536 1.443559 0.742807 15 1 0 0.479208 -0.545737 1.577032 16 1 0 1.346152 0.949229 1.311654 17 35 0 -2.027451 -0.854616 -0.060631 18 17 0 0.922568 3.190165 -0.175766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525785 0.000000 3 C 2.547296 1.527838 0.000000 4 C 3.910666 2.545313 1.527882 0.000000 5 H 4.243842 2.814663 2.175035 1.093493 0.000000 6 H 4.720145 3.497360 2.179537 1.092409 1.766225 7 H 4.215498 2.802534 2.173082 1.093554 1.765078 8 H 2.754824 2.149910 1.095509 2.156502 3.072554 9 H 2.786584 2.156152 1.095535 2.159450 2.521266 10 H 2.148521 1.094732 2.160642 2.792060 2.617314 11 H 2.147904 1.095454 2.151401 2.756387 3.118005 12 C 1.501868 2.538521 3.894742 5.079750 5.280974 13 H 2.227169 2.711046 4.217602 5.160987 5.184538 14 H 2.220655 3.513306 4.756608 6.041709 6.248372 15 H 1.093106 2.165757 2.734995 4.169976 4.740351 16 H 1.092944 2.161202 2.851507 4.263485 4.471680 17 Br 3.130852 3.784661 4.958427 5.944654 6.396753 18 Cl 3.198706 3.841279 4.962823 5.987460 5.733623 6 7 8 9 10 6 H 0.000000 7 H 1.766345 0.000000 8 H 2.498043 2.518560 0.000000 9 H 2.505125 3.073422 1.752530 0.000000 10 H 3.795764 3.147228 3.058370 2.505003 0.000000 11 H 3.760379 2.564810 2.503307 3.056661 1.756742 12 C 6.003987 5.200344 4.127482 4.216796 2.814308 13 H 6.177016 5.200022 4.639169 4.611055 2.643042 14 H 6.914884 6.223043 4.909350 4.930003 3.760044 15 H 4.831808 4.403927 2.490034 3.032942 3.058694 16 H 4.965716 4.799124 3.179432 2.652178 2.457690 17 Br 6.829057 5.665965 4.799020 5.628506 4.388613 18 Cl 6.854121 6.459116 5.617162 4.760999 3.332858 11 12 13 14 15 11 H 0.000000 12 C 2.723215 0.000000 13 H 2.727663 1.076171 0.000000 14 H 3.778688 1.077210 1.813198 0.000000 15 H 2.560048 2.124749 3.034625 2.609119 0.000000 16 H 3.054486 2.097171 2.784288 2.453308 1.748411 17 Br 3.292983 2.313587 2.640822 2.646972 3.010097 18 Cl 4.502696 2.775407 2.628794 2.747131 4.150402 16 17 18 16 H 0.000000 17 Br 4.064261 0.000000 18 Cl 2.722800 5.007607 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9347858 0.6424879 0.3973557 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 539.0443791820 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 539.0165854416 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.812306 0.145411 0.798418 2 C 2 1.9255 1.100 1.743982 -0.562258 -0.180972 3 C 3 1.9255 1.100 2.875875 -1.320114 0.510953 4 C 4 1.9255 1.100 3.778307 -2.064027 -0.472222 5 H 5 1.4430 1.100 4.250498 -1.370877 -1.173866 6 H 6 1.4430 1.100 4.571979 -2.607399 0.045648 7 H 7 1.4430 1.100 3.204385 -2.787784 -1.057585 8 H 8 1.4430 1.100 2.444318 -2.033181 1.221892 9 H 9 1.4430 1.100 3.474170 -0.620044 1.104369 10 H 10 1.4430 1.100 2.160207 0.175523 -0.874423 11 H 11 1.4430 1.100 1.158768 -1.264997 -0.784050 12 C 12 1.9255 1.100 -0.392163 0.768062 0.152531 13 H 13 1.4430 1.100 -0.349144 1.005189 -0.896308 14 H 14 1.4430 1.100 -0.988536 1.443559 0.742807 15 H 15 1.4430 1.100 0.479208 -0.545737 1.577032 16 H 16 1.4430 1.100 1.346152 0.949229 1.311654 17 Br 17 2.0945 1.100 -2.027451 -0.854616 -0.060631 18 Cl 18 1.9735 1.100 0.922568 3.190165 -0.175766 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.10D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000200 -0.000199 -0.000014 Rot= 1.000000 0.000001 0.000000 -0.000014 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7737708. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 63. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 990 380. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 807 526. Error on total polarization charges = 0.03208 SCF Done: E(RB3LYP) = -3231.80200661 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.70225382D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.78D-02 1.50D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.82D-03 1.24D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.03D-04 1.28D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.03D-07 8.11D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.19D-09 3.92D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.04D-12 1.46D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.18D-15 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003940653 -0.004076477 -0.000258238 2 6 -0.001336703 -0.001420368 0.000028798 3 6 -0.000111217 0.000153191 -0.000029959 4 6 0.000146514 0.000300578 0.000026220 5 1 -0.000011076 0.000021686 -0.000017266 6 1 0.000031563 0.000053822 0.000003908 7 1 0.000024364 -0.000000541 0.000021379 8 1 0.000060551 0.000002920 0.000029936 9 1 -0.000044073 0.000072460 -0.000037317 10 1 -0.000222083 -0.000013488 0.000049480 11 1 0.000076746 -0.000217897 -0.000074159 12 6 -0.011139765 -0.014308979 0.000130563 13 1 -0.000219113 -0.000257336 0.000241378 14 1 -0.000265292 -0.000584972 0.000014181 15 1 0.000334604 -0.000273697 0.000317554 16 1 -0.000697948 0.000222962 -0.000557261 17 35 0.013531515 0.010530412 0.001879387 18 17 0.003782065 0.009795724 -0.001768584 ------------------------------------------------------------------- Cartesian Forces: Max 0.014308979 RMS 0.003795191 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 1.93671 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809722 0.142746 0.798240 2 6 0 1.743097 -0.563193 -0.180955 3 6 0 2.875797 -1.320012 0.510933 4 6 0 3.778402 -2.063828 -0.472204 5 1 0 4.250407 -1.370705 -1.174001 6 1 0 4.572226 -2.606972 0.045681 7 1 0 3.204577 -2.787790 -1.057416 8 1 0 2.444791 -2.033156 1.222129 9 1 0 3.473819 -0.619471 1.104073 10 1 0 2.158467 0.175409 -0.874043 11 1 0 1.159353 -1.266704 -0.784628 12 6 0 -0.399381 0.758790 0.152623 13 1 0 -0.350880 1.003184 -0.894566 14 1 0 -0.990643 1.439050 0.742962 15 1 0 0.481727 -0.547895 1.579491 16 1 0 1.340768 0.950951 1.307392 17 35 0 -2.026107 -0.853575 -0.060444 18 17 0 0.923410 3.192348 -0.176160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525897 0.000000 3 C 2.547719 1.527905 0.000000 4 C 3.911017 2.545426 1.527911 0.000000 5 H 4.244830 2.815106 2.175114 1.093494 0.000000 6 H 4.720564 3.497480 2.179586 1.092413 1.766224 7 H 4.215072 2.802310 2.173059 1.093558 1.765073 8 H 2.754575 2.149840 1.095510 2.156437 3.072545 9 H 2.787817 2.156354 1.095538 2.159533 2.521321 10 H 2.148653 1.094732 2.160788 2.792820 2.618521 11 H 2.148084 1.095493 2.151162 2.755436 3.117217 12 C 1.502751 2.539512 3.895715 5.080496 5.283484 13 H 2.225521 2.710630 4.217121 5.160999 5.185101 14 H 2.219183 3.512255 4.755588 6.040742 6.248046 15 H 1.093123 2.165746 2.733049 4.168401 4.739376 16 H 1.092905 2.160943 2.854459 4.265900 4.473633 17 Br 3.126006 3.782293 4.957086 5.943616 6.395472 18 Cl 3.203507 3.843957 4.964405 5.988824 5.734636 6 7 8 9 10 6 H 0.000000 7 H 1.766346 0.000000 8 H 2.497854 2.518546 0.000000 9 H 2.505364 3.073455 1.752524 0.000000 10 H 3.796546 3.147780 3.058378 2.504980 0.000000 11 H 3.759445 2.563407 2.503373 3.056608 1.756677 12 C 6.004720 5.199128 4.126514 4.219779 2.817262 13 H 6.176913 5.199930 4.638484 4.610411 2.642434 14 H 6.913899 6.221528 4.907955 4.929435 3.758775 15 H 4.829550 4.402763 2.487435 3.030472 3.058505 16 H 4.969210 4.800446 3.182929 2.656590 2.455352 17 Br 6.828152 5.665262 4.798472 5.626730 4.385363 18 Cl 6.855304 6.460835 5.619227 4.761676 3.333816 11 12 13 14 15 11 H 0.000000 12 C 2.722263 0.000000 13 H 2.728604 1.076423 0.000000 14 H 3.778508 1.077425 1.811291 0.000000 15 H 2.562211 2.125965 3.036452 2.610671 0.000000 16 H 3.054088 2.097268 2.777232 2.447917 1.748865 17 Br 3.292761 2.300295 2.636229 2.640791 3.011985 18 Cl 4.506557 2.789280 2.632938 2.753622 4.155336 16 17 18 16 H 0.000000 17 Br 4.057479 0.000000 18 Cl 2.720106 5.008247 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9344606 0.6428543 0.3974316 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 539.2644825378 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 539.2366943969 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.809722 0.142746 0.798240 2 C 2 1.9255 1.100 1.743097 -0.563193 -0.180955 3 C 3 1.9255 1.100 2.875797 -1.320012 0.510933 4 C 4 1.9255 1.100 3.778402 -2.063828 -0.472204 5 H 5 1.4430 1.100 4.250407 -1.370705 -1.174001 6 H 6 1.4430 1.100 4.572226 -2.606972 0.045681 7 H 7 1.4430 1.100 3.204577 -2.787790 -1.057416 8 H 8 1.4430 1.100 2.444791 -2.033156 1.222129 9 H 9 1.4430 1.100 3.473819 -0.619471 1.104073 10 H 10 1.4430 1.100 2.158467 0.175409 -0.874043 11 H 11 1.4430 1.100 1.159353 -1.266704 -0.784628 12 C 12 1.9255 1.100 -0.399381 0.758790 0.152623 13 H 13 1.4430 1.100 -0.350880 1.003184 -0.894566 14 H 14 1.4430 1.100 -0.990643 1.439050 0.742962 15 H 15 1.4430 1.100 0.481727 -0.547895 1.579491 16 H 16 1.4430 1.100 1.340768 0.950951 1.307392 17 Br 17 2.0945 1.100 -2.026107 -0.853575 -0.060444 18 Cl 18 1.9735 1.100 0.923410 3.192348 -0.176160 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.10D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000205 -0.000203 -0.000014 Rot= 1.000000 0.000000 0.000000 -0.000014 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7756992. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 948 333. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 808 527. Error on total polarization charges = 0.03207 SCF Done: E(RB3LYP) = -3231.80258777 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.70088798D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.73D-02 1.50D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.78D-03 1.24D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.02D-04 1.25D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.98D-07 8.11D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.16D-09 4.12D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.04D-12 1.49D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.19D-15 6.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004066822 -0.004182015 -0.000278062 2 6 -0.001408499 -0.001481715 0.000024029 3 6 -0.000130415 0.000162425 -0.000032587 4 6 0.000146707 0.000318778 0.000029622 5 1 -0.000012506 0.000023217 -0.000017947 6 1 0.000032719 0.000057465 0.000004677 7 1 0.000025687 -0.000000838 0.000022656 8 1 0.000062787 0.000003533 0.000031814 9 1 -0.000047569 0.000076693 -0.000039834 10 1 -0.000231033 -0.000016630 0.000049651 11 1 0.000076124 -0.000225895 -0.000075833 12 6 -0.011219871 -0.014384963 0.000130645 13 1 -0.000236918 -0.000276776 0.000246981 14 1 -0.000274141 -0.000603240 0.000016849 15 1 0.000323917 -0.000279272 0.000313694 16 1 -0.000713174 0.000211035 -0.000560377 17 35 0.013855284 0.010676033 0.001931231 18 17 0.003817724 0.009922165 -0.001797209 ------------------------------------------------------------------- Cartesian Forces: Max 0.014384963 RMS 0.003846922 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 2.02894 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807082 0.140038 0.798051 2 6 0 1.742173 -0.564161 -0.180941 3 6 0 2.875707 -1.319906 0.510911 4 6 0 3.778495 -2.063618 -0.472183 5 1 0 4.250306 -1.370522 -1.174140 6 1 0 4.572479 -2.606520 0.045719 7 1 0 3.204778 -2.787797 -1.057239 8 1 0 2.445277 -2.033128 1.222379 9 1 0 3.473443 -0.618871 1.103760 10 1 0 2.156675 0.175271 -0.873665 11 1 0 1.159926 -1.268457 -0.785213 12 6 0 -0.406574 0.749567 0.152714 13 1 0 -0.352732 1.001053 -0.892794 14 1 0 -0.992792 1.434449 0.743136 15 1 0 0.484135 -0.550074 1.581893 16 1 0 1.335323 0.952560 1.303150 17 35 0 -2.024745 -0.852531 -0.060254 18 17 0 0.924251 3.194539 -0.176557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526013 0.000000 3 C 2.548155 1.527976 0.000000 4 C 3.911380 2.545546 1.527943 0.000000 5 H 4.245836 2.815563 2.175197 1.093495 0.000000 6 H 4.720995 3.497605 2.179636 1.092418 1.766223 7 H 4.214649 2.802083 2.173036 1.093562 1.765068 8 H 2.754339 2.149774 1.095510 2.156372 3.072536 9 H 2.789065 2.156559 1.095540 2.159618 2.521373 10 H 2.148785 1.094732 2.160929 2.793584 2.619743 11 H 2.148274 1.095532 2.150927 2.754482 3.116429 12 C 1.503645 2.540535 3.896716 5.081271 5.286005 13 H 2.223843 2.710213 4.216640 5.161023 5.185700 14 H 2.217671 3.511181 4.754544 6.039756 6.247710 15 H 1.093141 2.165743 2.731165 4.166876 4.738449 16 H 1.092866 2.160670 2.857363 4.268282 4.475578 17 Br 3.121078 3.779867 4.955714 5.942560 6.394163 18 Cl 3.208359 3.846665 4.965984 5.990185 5.735642 6 7 8 9 10 6 H 0.000000 7 H 1.766348 0.000000 8 H 2.497658 2.518536 0.000000 9 H 2.505609 3.073489 1.752518 0.000000 10 H 3.797333 3.148332 3.058385 2.504945 0.000000 11 H 3.758507 2.561993 2.503452 3.056557 1.756612 12 C 6.005476 5.197961 4.125607 4.222753 2.820198 13 H 6.176819 5.199837 4.637787 4.609772 2.641856 14 H 6.912891 6.219992 4.906535 4.928837 3.757488 15 H 4.827355 4.401627 2.484910 3.028087 3.058314 16 H 4.972661 4.801726 3.186354 2.660960 2.453023 17 Br 6.827230 5.664552 4.797922 5.624909 4.382042 18 Cl 6.856476 6.462565 5.621302 4.762319 3.334787 11 12 13 14 15 11 H 0.000000 12 C 2.721407 0.000000 13 H 2.729539 1.076676 0.000000 14 H 3.778326 1.077642 1.809358 0.000000 15 H 2.564363 2.127201 3.038160 2.612118 0.000000 16 H 3.053677 2.097359 2.770209 2.442530 1.749322 17 Br 3.292521 2.287040 2.631449 2.634510 3.013736 18 Cl 4.510470 2.803105 2.637245 2.760218 4.160285 16 17 18 16 H 0.000000 17 Br 4.050591 0.000000 18 Cl 2.717533 5.008880 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9341312 0.6432276 0.3975088 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 539.4905076999 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 539.4627249451 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.807082 0.140038 0.798051 2 C 2 1.9255 1.100 1.742173 -0.564161 -0.180941 3 C 3 1.9255 1.100 2.875707 -1.319906 0.510911 4 C 4 1.9255 1.100 3.778495 -2.063618 -0.472183 5 H 5 1.4430 1.100 4.250306 -1.370522 -1.174140 6 H 6 1.4430 1.100 4.572479 -2.606520 0.045719 7 H 7 1.4430 1.100 3.204778 -2.787797 -1.057239 8 H 8 1.4430 1.100 2.445277 -2.033128 1.222379 9 H 9 1.4430 1.100 3.473443 -0.618871 1.103760 10 H 10 1.4430 1.100 2.156675 0.175271 -0.873665 11 H 11 1.4430 1.100 1.159926 -1.268457 -0.785213 12 C 12 1.9255 1.100 -0.406574 0.749567 0.152714 13 H 13 1.4430 1.100 -0.352732 1.001053 -0.892794 14 H 14 1.4430 1.100 -0.992792 1.434449 0.743136 15 H 15 1.4430 1.100 0.484135 -0.550074 1.581893 16 H 16 1.4430 1.100 1.335323 0.952560 1.303150 17 Br 17 2.0945 1.100 -2.024745 -0.852531 -0.060254 18 Cl 18 1.9735 1.100 0.924251 3.194539 -0.176557 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.10D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000211 -0.000207 -0.000014 Rot= 1.000000 0.000000 0.000000 -0.000014 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7805307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 844 502. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 809 528. Error on total polarization charges = 0.03205 SCF Done: E(RB3LYP) = -3231.80317377 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.69941106D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.67D-02 1.49D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.74D-03 1.24D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.01D-04 1.27D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.94D-07 8.32D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.14D-09 4.32D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.04D-12 1.56D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.21D-15 6.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004180724 -0.004276992 -0.000296890 2 6 -0.001480016 -0.001542633 0.000018492 3 6 -0.000151071 0.000171357 -0.000035349 4 6 0.000146157 0.000337372 0.000033253 5 1 -0.000014054 0.000024827 -0.000018596 6 1 0.000033844 0.000061245 0.000005509 7 1 0.000027049 -0.000001174 0.000023953 8 1 0.000064926 0.000004165 0.000033729 9 1 -0.000051219 0.000080961 -0.000042425 10 1 -0.000239763 -0.000020087 0.000049523 11 1 0.000074868 -0.000233597 -0.000077137 12 6 -0.011247147 -0.014394324 0.000132560 13 1 -0.000253745 -0.000294749 0.000251339 14 1 -0.000281506 -0.000618601 0.000019900 15 1 0.000310806 -0.000284328 0.000308227 16 1 -0.000725440 0.000197028 -0.000560448 17 35 0.014123819 0.010765534 0.001976011 18 17 0.003843216 0.010023997 -0.001821652 ------------------------------------------------------------------- Cartesian Forces: Max 0.014394324 RMS 0.003882924 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 2.12117 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804385 0.137284 0.797852 2 6 0 1.741208 -0.565163 -0.180931 3 6 0 2.875604 -1.319794 0.510888 4 6 0 3.778588 -2.063397 -0.472161 5 1 0 4.250193 -1.370327 -1.174283 6 1 0 4.572740 -2.606041 0.045764 7 1 0 3.204988 -2.787808 -1.057052 8 1 0 2.445777 -2.033094 1.222643 9 1 0 3.473041 -0.618240 1.103428 10 1 0 2.154824 0.175107 -0.873291 11 1 0 1.160485 -1.270261 -0.785804 12 6 0 -0.413738 0.740398 0.152806 13 1 0 -0.354700 0.998799 -0.890995 14 1 0 -0.994981 1.429760 0.743332 15 1 0 0.486425 -0.552280 1.584237 16 1 0 1.329818 0.954047 1.298937 17 35 0 -2.023366 -0.851485 -0.060061 18 17 0 0.925093 3.196739 -0.176958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526134 0.000000 3 C 2.548602 1.528050 0.000000 4 C 3.911753 2.545671 1.527976 0.000000 5 H 4.246858 2.816034 2.175282 1.093496 0.000000 6 H 4.721437 3.497735 2.179688 1.092422 1.766222 7 H 4.214229 2.801855 2.173015 1.093565 1.765063 8 H 2.754116 2.149712 1.095511 2.156308 3.072529 9 H 2.790326 2.156766 1.095542 2.159703 2.521422 10 H 2.148916 1.094733 2.161065 2.794354 2.620979 11 H 2.148477 1.095570 2.150697 2.753525 3.115643 12 C 1.504545 2.541586 3.897741 5.082071 5.288533 13 H 2.222136 2.709796 4.216161 5.161060 5.186334 14 H 2.216119 3.510086 4.753473 6.038752 6.247366 15 H 1.093160 2.165747 2.729346 4.165403 4.737572 16 H 1.092826 2.160381 2.860215 4.270624 4.477513 17 Br 3.116064 3.777380 4.954311 5.941483 6.392827 18 Cl 3.213268 3.849411 4.967564 5.991545 5.736640 6 7 8 9 10 6 H 0.000000 7 H 1.766349 0.000000 8 H 2.497455 2.518531 0.000000 9 H 2.505861 3.073524 1.752511 0.000000 10 H 3.798126 3.148885 3.058389 2.504898 0.000000 11 H 3.757566 2.560570 2.503547 3.056508 1.756546 12 C 6.006253 5.196843 4.124759 4.225711 2.823109 13 H 6.176735 5.199745 4.637080 4.609137 2.641306 14 H 6.911860 6.218440 4.905091 4.928204 3.756181 15 H 4.825225 4.400520 2.482463 3.025789 3.058119 16 H 4.976064 4.802960 3.189702 2.665280 2.450706 17 Br 6.826293 5.663834 4.797371 5.623041 4.378642 18 Cl 6.857637 6.464309 5.623391 4.762929 3.335773 11 12 13 14 15 11 H 0.000000 12 C 2.720646 0.000000 13 H 2.730473 1.076929 0.000000 14 H 3.778147 1.077860 1.807404 0.000000 15 H 2.566505 2.128451 3.039755 2.613459 0.000000 16 H 3.053254 2.097439 2.763224 2.437148 1.749780 17 Br 3.292261 2.273831 2.626490 2.628135 3.015342 18 Cl 4.514443 2.816882 2.641716 2.766917 4.165259 16 17 18 16 H 0.000000 17 Br 4.043595 0.000000 18 Cl 2.715094 5.009511 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9337962 0.6436076 0.3975872 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 539.7223196730 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 539.6945421337 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.804385 0.137284 0.797852 2 C 2 1.9255 1.100 1.741208 -0.565163 -0.180931 3 C 3 1.9255 1.100 2.875604 -1.319794 0.510888 4 C 4 1.9255 1.100 3.778588 -2.063397 -0.472161 5 H 5 1.4430 1.100 4.250193 -1.370327 -1.174283 6 H 6 1.4430 1.100 4.572740 -2.606041 0.045764 7 H 7 1.4430 1.100 3.204988 -2.787808 -1.057052 8 H 8 1.4430 1.100 2.445777 -2.033094 1.222643 9 H 9 1.4430 1.100 3.473041 -0.618240 1.103428 10 H 10 1.4430 1.100 2.154824 0.175107 -0.873291 11 H 11 1.4430 1.100 1.160485 -1.270261 -0.785804 12 C 12 1.9255 1.100 -0.413738 0.740398 0.152806 13 H 13 1.4430 1.100 -0.354700 0.998799 -0.890995 14 H 14 1.4430 1.100 -0.994981 1.429760 0.743332 15 H 15 1.4430 1.100 0.486425 -0.552280 1.584237 16 H 16 1.4430 1.100 1.329818 0.954047 1.298937 17 Br 17 2.0945 1.100 -2.023366 -0.851485 -0.060061 18 Cl 18 1.9735 1.100 0.925093 3.196739 -0.176958 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000217 -0.000211 -0.000014 Rot= 1.000000 0.000000 0.000000 -0.000014 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7805307. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1284. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 926 740. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1284. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 857 549. Error on total polarization charges = 0.03204 SCF Done: E(RB3LYP) = -3231.80376217 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.69782657D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.62D-02 1.48D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.70D-03 1.24D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.00D-04 1.32D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.92D-07 8.52D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.13D-09 4.52D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.04D-12 1.62D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.23D-15 6.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004281416 -0.004361070 -0.000314394 2 6 -0.001551019 -0.001603076 0.000012205 3 6 -0.000173178 0.000179899 -0.000038260 4 6 0.000144848 0.000356345 0.000037116 5 1 -0.000015726 0.000026518 -0.000019212 6 1 0.000034943 0.000065166 0.000006405 7 1 0.000028453 -0.000001553 0.000025270 8 1 0.000066960 0.000004813 0.000035675 9 1 -0.000055016 0.000085252 -0.000045087 10 1 -0.000248259 -0.000023880 0.000049071 11 1 0.000072951 -0.000240991 -0.000078032 12 6 -0.011221839 -0.014337414 0.000136416 13 1 -0.000269321 -0.000310936 0.000254429 14 1 -0.000287263 -0.000630845 0.000023326 15 1 0.000295344 -0.000288934 0.000301181 16 1 -0.000734600 0.000180997 -0.000557361 17 35 0.014334982 0.010797340 0.002013346 18 17 0.003859155 0.010102369 -0.001842093 ------------------------------------------------------------------- Cartesian Forces: Max 0.014337414 RMS 0.003903082 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 2.21339 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801628 0.134480 0.797642 2 6 0 1.740198 -0.566203 -0.180925 3 6 0 2.875486 -1.319677 0.510862 4 6 0 3.778680 -2.063164 -0.472136 5 1 0 4.250067 -1.370119 -1.174431 6 1 0 4.573009 -2.605531 0.045817 7 1 0 3.205209 -2.787821 -1.056855 8 1 0 2.446292 -2.033056 1.222921 9 1 0 3.472609 -0.617577 1.103076 10 1 0 2.152910 0.174912 -0.872923 11 1 0 1.161026 -1.272119 -0.786400 12 6 0 -0.420871 0.731286 0.152901 13 1 0 -0.356781 0.996429 -0.889170 14 1 0 -0.997206 1.424988 0.743553 15 1 0 0.488591 -0.554519 1.586521 16 1 0 1.324254 0.955405 1.294757 17 35 0 -2.021968 -0.850440 -0.059864 18 17 0 0.925938 3.198955 -0.177362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526258 0.000000 3 C 2.549059 1.528127 0.000000 4 C 3.912136 2.545802 1.528011 0.000000 5 H 4.247897 2.816520 2.175369 1.093497 0.000000 6 H 4.721887 3.497870 2.179741 1.092427 1.766222 7 H 4.213812 2.801625 2.172994 1.093569 1.765059 8 H 2.753905 2.149654 1.095512 2.156242 3.072521 9 H 2.791598 2.156977 1.095544 2.159791 2.521468 10 H 2.149043 1.094735 2.161197 2.795128 2.622231 11 H 2.148692 1.095608 2.150471 2.752567 3.114859 12 C 1.505447 2.542662 3.898789 5.082897 5.291066 13 H 2.220406 2.709381 4.215683 5.161110 5.187001 14 H 2.214529 3.508971 4.752376 6.037730 6.247012 15 H 1.093179 2.165761 2.727596 4.163984 4.736746 16 H 1.092785 2.160078 2.863007 4.272923 4.479435 17 Br 3.110961 3.774830 4.952875 5.940386 6.391460 18 Cl 3.218244 3.852200 4.969147 5.992906 5.737632 6 7 8 9 10 6 H 0.000000 7 H 1.766350 0.000000 8 H 2.497244 2.518533 0.000000 9 H 2.506121 3.073559 1.752504 0.000000 10 H 3.798924 3.149437 3.058392 2.504839 0.000000 11 H 3.756621 2.559137 2.503658 3.056462 1.756480 12 C 6.007050 5.195775 4.123973 4.228646 2.825989 13 H 6.176661 5.199658 4.636370 4.608502 2.640777 14 H 6.910804 6.216874 4.903625 4.927532 3.754852 15 H 4.823162 4.399442 2.480095 3.023584 3.057923 16 H 4.979410 4.804145 3.192965 2.669539 2.448403 17 Br 6.825338 5.663111 4.796819 5.621124 4.375160 18 Cl 6.858790 6.466071 5.625496 4.763504 3.336780 11 12 13 14 15 11 H 0.000000 12 C 2.719984 0.000000 13 H 2.731412 1.077182 0.000000 14 H 3.777977 1.078080 1.805434 0.000000 15 H 2.568632 2.129713 3.041239 2.614696 0.000000 16 H 3.052822 2.097505 2.756284 2.431771 1.750237 17 Br 3.291978 2.260672 2.621359 2.621677 3.016796 18 Cl 4.518484 2.830611 2.646348 2.773720 4.170266 16 17 18 16 H 0.000000 17 Br 4.036493 0.000000 18 Cl 2.712805 5.010145 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9334539 0.6439943 0.3976665 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 539.9597635123 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 539.9319910584 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.801628 0.134480 0.797642 2 C 2 1.9255 1.100 1.740198 -0.566203 -0.180925 3 C 3 1.9255 1.100 2.875486 -1.319677 0.510862 4 C 4 1.9255 1.100 3.778680 -2.063164 -0.472136 5 H 5 1.4430 1.100 4.250067 -1.370119 -1.174431 6 H 6 1.4430 1.100 4.573009 -2.605531 0.045817 7 H 7 1.4430 1.100 3.205209 -2.787821 -1.056855 8 H 8 1.4430 1.100 2.446292 -2.033056 1.222921 9 H 9 1.4430 1.100 3.472609 -0.617577 1.103076 10 H 10 1.4430 1.100 2.152910 0.174912 -0.872923 11 H 11 1.4430 1.100 1.161026 -1.272119 -0.786400 12 C 12 1.9255 1.100 -0.420871 0.731286 0.152901 13 H 13 1.4430 1.100 -0.356781 0.996429 -0.889170 14 H 14 1.4430 1.100 -0.997206 1.424988 0.743553 15 H 15 1.4430 1.100 0.488591 -0.554519 1.586521 16 H 16 1.4430 1.100 1.324254 0.955405 1.294757 17 Br 17 2.0945 1.100 -2.021968 -0.850440 -0.059864 18 Cl 18 1.9735 1.100 0.925938 3.198955 -0.177362 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000223 -0.000215 -0.000015 Rot= 1.000000 0.000000 0.000000 -0.000015 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7814988. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 945. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 945 369. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 808 749. Error on total polarization charges = 0.03203 SCF Done: E(RB3LYP) = -3231.80435054 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.69613879D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.57D-02 1.46D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.66D-03 1.23D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 9.91D-05 1.37D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.92D-07 8.71D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.12D-09 4.71D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.05D-12 1.68D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.25D-15 6.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004368017 -0.004433950 -0.000330220 2 6 -0.001621243 -0.001662970 0.000005201 3 6 -0.000196712 0.000187965 -0.000041337 4 6 0.000142769 0.000375673 0.000041208 5 1 -0.000017531 0.000028293 -0.000019795 6 1 0.000036019 0.000069232 0.000007360 7 1 0.000029902 -0.000001981 0.000026606 8 1 0.000068879 0.000005473 0.000037649 9 1 -0.000058958 0.000089553 -0.000047821 10 1 -0.000256507 -0.000028026 0.000048264 11 1 0.000070348 -0.000248072 -0.000078477 12 6 -0.011144564 -0.014215012 0.000142276 13 1 -0.000283319 -0.000325004 0.000256266 14 1 -0.000291324 -0.000639805 0.000027108 15 1 0.000277629 -0.000293169 0.000292590 16 1 -0.000740511 0.000163010 -0.000551030 17 35 0.014487158 0.010770409 0.002042910 18 17 0.003865981 0.010158381 -0.001858757 ------------------------------------------------------------------- Cartesian Forces: Max 0.014487158 RMS 0.003907401 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 2.30562 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798809 0.131621 0.797422 2 6 0 1.739138 -0.567286 -0.180924 3 6 0 2.875353 -1.319554 0.510835 4 6 0 3.778770 -2.062917 -0.472108 5 1 0 4.249927 -1.369896 -1.174584 6 1 0 4.573287 -2.604988 0.045877 7 1 0 3.205443 -2.787838 -1.056648 8 1 0 2.446823 -2.033013 1.223216 9 1 0 3.472145 -0.616878 1.102702 10 1 0 2.150927 0.174684 -0.872560 11 1 0 1.161547 -1.274038 -0.787000 12 6 0 -0.427967 0.722234 0.153000 13 1 0 -0.358970 0.993950 -0.887323 14 1 0 -0.999462 1.420140 0.743805 15 1 0 0.490622 -0.556797 1.588742 16 1 0 1.318634 0.956622 1.290620 17 35 0 -2.020554 -0.849395 -0.059664 18 17 0 0.926787 3.201190 -0.177771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526385 0.000000 3 C 2.549525 1.528208 0.000000 4 C 3.912528 2.545938 1.528047 0.000000 5 H 4.248950 2.817020 2.175460 1.093498 0.000000 6 H 4.722345 3.498010 2.179796 1.092432 1.766221 7 H 4.213396 2.801392 2.172975 1.093572 1.765054 8 H 2.753705 2.149600 1.095512 2.156177 3.072515 9 H 2.792879 2.157189 1.095546 2.159879 2.521510 10 H 2.149167 1.094737 2.161324 2.795907 2.623499 11 H 2.148919 1.095646 2.150250 2.751607 3.114081 12 C 1.506348 2.543760 3.899855 5.083746 5.293598 13 H 2.218655 2.708969 4.215209 5.161176 5.187699 14 H 2.212902 3.507837 4.751251 6.036691 6.246647 15 H 1.093200 2.165784 2.725916 4.162621 4.735976 16 H 1.092744 2.159759 2.865732 4.275173 4.481339 17 Br 3.105768 3.772211 4.951405 5.939268 6.390062 18 Cl 3.223295 3.855040 4.970735 5.994269 5.738616 6 7 8 9 10 6 H 0.000000 7 H 1.766350 0.000000 8 H 2.497025 2.518540 0.000000 9 H 2.506387 3.073595 1.752497 0.000000 10 H 3.799728 3.149989 3.058391 2.504765 0.000000 11 H 3.755674 2.557696 2.503786 3.056419 1.756413 12 C 6.007864 5.194759 4.123248 4.231552 2.828830 13 H 6.176599 5.199580 4.635661 4.607864 2.640264 14 H 6.909725 6.215299 4.902141 4.926817 3.753498 15 H 4.821169 4.398395 2.477810 3.021477 3.057725 16 H 4.982692 4.805278 3.196134 2.673729 2.446117 17 Br 6.824367 5.662382 4.796268 5.619154 4.371588 18 Cl 6.859933 6.467855 5.627624 4.764042 3.337811 11 12 13 14 15 11 H 0.000000 12 C 2.719423 0.000000 13 H 2.732363 1.077433 0.000000 14 H 3.777820 1.078299 1.803454 0.000000 15 H 2.570744 2.130982 3.042617 2.615827 0.000000 16 H 3.052381 2.097554 2.749397 2.426402 1.750691 17 Br 3.291672 2.247571 2.616065 2.615144 3.018089 18 Cl 4.522603 2.844290 2.651140 2.780625 4.175317 16 17 18 16 H 0.000000 17 Br 4.029285 0.000000 18 Cl 2.710683 5.010788 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9331027 0.6443877 0.3977463 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 540.2026616147 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 540.1748941544 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.798809 0.131621 0.797422 2 C 2 1.9255 1.100 1.739138 -0.567286 -0.180924 3 C 3 1.9255 1.100 2.875353 -1.319554 0.510835 4 C 4 1.9255 1.100 3.778770 -2.062917 -0.472108 5 H 5 1.4430 1.100 4.249927 -1.369896 -1.174584 6 H 6 1.4430 1.100 4.573287 -2.604988 0.045877 7 H 7 1.4430 1.100 3.205443 -2.787838 -1.056648 8 H 8 1.4430 1.100 2.446823 -2.033013 1.223216 9 H 9 1.4430 1.100 3.472145 -0.616878 1.102702 10 H 10 1.4430 1.100 2.150927 0.174684 -0.872560 11 H 11 1.4430 1.100 1.161547 -1.274038 -0.787000 12 C 12 1.9255 1.100 -0.427967 0.722234 0.153000 13 H 13 1.4430 1.100 -0.358970 0.993950 -0.887323 14 H 14 1.4430 1.100 -0.999462 1.420140 0.743805 15 H 15 1.4430 1.100 0.490622 -0.556797 1.588742 16 H 16 1.4430 1.100 1.318634 0.956622 1.290620 17 Br 17 2.0945 1.100 -2.020554 -0.849395 -0.059664 18 Cl 18 1.9735 1.100 0.926787 3.201190 -0.177771 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000229 -0.000219 -0.000015 Rot= 1.000000 0.000000 0.000000 -0.000015 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7824675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 984 205. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1491 782. Error on total polarization charges = 0.03201 SCF Done: E(RB3LYP) = -3231.80493647 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.69435340D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.52D-02 1.44D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.62D-03 1.22D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 9.82D-05 1.42D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.92D-07 8.90D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.11D-09 4.88D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.06D-12 1.73D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.27D-15 5.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004439687 -0.004495379 -0.000343979 2 6 -0.001690410 -0.001722226 -0.000002489 3 6 -0.000221642 0.000195463 -0.000044599 4 6 0.000139912 0.000395327 0.000045526 5 1 -0.000019474 0.000030155 -0.000020345 6 1 0.000037077 0.000073444 0.000008372 7 1 0.000031400 -0.000002463 0.000027962 8 1 0.000070676 0.000006143 0.000039644 9 1 -0.000063044 0.000093850 -0.000050620 10 1 -0.000264487 -0.000032544 0.000047075 11 1 0.000067028 -0.000254836 -0.000078436 12 6 -0.011016059 -0.014028057 0.000150210 13 1 -0.000295435 -0.000336679 0.000256858 14 1 -0.000293655 -0.000645171 0.000031135 15 1 0.000257787 -0.000297114 0.000282500 16 1 -0.000743037 0.000143158 -0.000541393 17 35 0.014578990 0.010683975 0.002064405 18 17 0.003864062 0.010192954 -0.001871824 ------------------------------------------------------------------- Cartesian Forces: Max 0.014578990 RMS 0.003895936 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 2.39785 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795925 0.128703 0.797193 2 6 0 1.738026 -0.568415 -0.180928 3 6 0 2.875201 -1.319426 0.510805 4 6 0 3.778859 -2.062656 -0.472077 5 1 0 4.249769 -1.369657 -1.174742 6 1 0 4.573576 -2.604408 0.045945 7 1 0 3.205690 -2.787859 -1.056428 8 1 0 2.447372 -2.032964 1.223529 9 1 0 3.471645 -0.616141 1.102303 10 1 0 2.148866 0.174418 -0.872205 11 1 0 1.162044 -1.276024 -0.787603 12 6 0 -0.435024 0.713250 0.153106 13 1 0 -0.361262 0.991369 -0.885455 14 1 0 -1.001748 1.415223 0.744089 15 1 0 0.492511 -0.559123 1.590897 16 1 0 1.312960 0.957690 1.286534 17 35 0 -2.019121 -0.848353 -0.059461 18 17 0 0.927642 3.203448 -0.178186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526515 0.000000 3 C 2.549997 1.528292 0.000000 4 C 3.912927 2.546080 1.528086 0.000000 5 H 4.250017 2.817536 2.175553 1.093500 0.000000 6 H 4.722808 3.498154 2.179851 1.092436 1.766221 7 H 4.212981 2.801155 2.172956 1.093576 1.765049 8 H 2.753515 2.149551 1.095513 2.156112 3.072509 9 H 2.794165 2.157404 1.095548 2.159968 2.521547 10 H 2.149285 1.094739 2.161446 2.796690 2.624784 11 H 2.149158 1.095683 2.150036 2.750649 3.113309 12 C 1.507242 2.544875 3.900937 5.084615 5.296127 13 H 2.216885 2.708560 4.214738 5.161255 5.188424 14 H 2.211240 3.506684 4.750101 6.035636 6.246271 15 H 1.093221 2.165816 2.724311 4.161317 4.735263 16 H 1.092703 2.159426 2.868381 4.277366 4.483221 17 Br 3.100480 3.769519 4.949899 5.938127 6.388630 18 Cl 3.228432 3.857938 4.972332 5.995637 5.739595 6 7 8 9 10 6 H 0.000000 7 H 1.766351 0.000000 8 H 2.496797 2.518554 0.000000 9 H 2.506661 3.073632 1.752489 0.000000 10 H 3.800538 3.150539 3.058388 2.504677 0.000000 11 H 3.754725 2.556247 2.503933 3.056378 1.756348 12 C 6.008694 5.193797 4.122584 4.234420 2.831623 13 H 6.176548 5.199514 4.634958 4.607217 2.639760 14 H 6.908623 6.213718 4.900641 4.926053 3.752115 15 H 4.819249 4.397378 2.475611 3.019472 3.057526 16 H 4.985902 4.806354 3.199198 2.677836 2.443851 17 Br 6.823379 5.661649 4.795720 5.617128 4.367920 18 Cl 6.861069 6.469666 5.629778 4.764542 3.338874 11 12 13 14 15 11 H 0.000000 12 C 2.718965 0.000000 13 H 2.733333 1.077682 0.000000 14 H 3.777682 1.078519 1.801468 0.000000 15 H 2.572836 2.132252 3.043892 2.616856 0.000000 16 H 3.051934 2.097584 2.742570 2.421044 1.751141 17 Br 3.291338 2.234536 2.610620 2.608546 3.019211 18 Cl 4.526810 2.857919 2.656086 2.787631 4.180423 16 17 18 16 H 0.000000 17 Br 4.021972 0.000000 18 Cl 2.708747 5.011446 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9327409 0.6447879 0.3978263 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 540.4508069351 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 540.4230444113 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.795925 0.128703 0.797193 2 C 2 1.9255 1.100 1.738026 -0.568415 -0.180928 3 C 3 1.9255 1.100 2.875201 -1.319426 0.510805 4 C 4 1.9255 1.100 3.778859 -2.062656 -0.472077 5 H 5 1.4430 1.100 4.249769 -1.369657 -1.174742 6 H 6 1.4430 1.100 4.573576 -2.604408 0.045945 7 H 7 1.4430 1.100 3.205690 -2.787859 -1.056428 8 H 8 1.4430 1.100 2.447372 -2.032964 1.223529 9 H 9 1.4430 1.100 3.471645 -0.616141 1.102303 10 H 10 1.4430 1.100 2.148866 0.174418 -0.872205 11 H 11 1.4430 1.100 1.162044 -1.276024 -0.787603 12 C 12 1.9255 1.100 -0.435024 0.713250 0.153106 13 H 13 1.4430 1.100 -0.361262 0.991369 -0.885455 14 H 14 1.4430 1.100 -1.001748 1.415223 0.744089 15 H 15 1.4430 1.100 0.492511 -0.559123 1.590897 16 H 16 1.4430 1.100 1.312960 0.957690 1.286534 17 Br 17 2.0945 1.100 -2.019121 -0.848353 -0.059461 18 Cl 18 1.9735 1.100 0.927642 3.203448 -0.178186 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.12D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000235 -0.000223 -0.000014 Rot= 1.000000 0.000000 0.000000 -0.000015 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7824675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1290. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1029 57. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-14 for 1607 1330. Error on total polarization charges = 0.03200 SCF Done: E(RB3LYP) = -3231.80551758 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.69247597D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.46D-02 1.41D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.57D-03 1.20D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 9.73D-05 1.46D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.94D-07 9.08D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.12D-09 5.03D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.08D-12 1.78D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.27D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004495628 -0.004545048 -0.000355200 2 6 -0.001758247 -0.001780736 -0.000010834 3 6 -0.000247929 0.000202298 -0.000048067 4 6 0.000136276 0.000415269 0.000050059 5 1 -0.000021565 0.000032104 -0.000020863 6 1 0.000038121 0.000077807 0.000009436 7 1 0.000032948 -0.000003004 0.000029337 8 1 0.000072338 0.000006817 0.000041651 9 1 -0.000067270 0.000098126 -0.000053480 10 1 -0.000272184 -0.000037449 0.000045474 11 1 0.000062970 -0.000261271 -0.000077866 12 6 -0.010837237 -0.013776642 0.000160006 13 1 -0.000305350 -0.000345753 0.000256211 14 1 -0.000294164 -0.000646741 0.000035202 15 1 0.000235959 -0.000300850 0.000270973 16 1 -0.000742048 0.000121543 -0.000528410 17 35 0.014609029 0.010537283 0.002077537 18 17 0.003853981 0.010206249 -0.001881165 ------------------------------------------------------------------- Cartesian Forces: Max 0.014609029 RMS 0.003868668 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 2.49008 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792974 0.125720 0.796954 2 6 0 1.736857 -0.569597 -0.180937 3 6 0 2.875030 -1.319292 0.510772 4 6 0 3.778947 -2.062378 -0.472043 5 1 0 4.249593 -1.369399 -1.174906 6 1 0 4.573877 -2.603785 0.046023 7 1 0 3.205952 -2.787885 -1.056195 8 1 0 2.447940 -2.032909 1.223861 9 1 0 3.471105 -0.615360 1.101876 10 1 0 2.146721 0.174108 -0.871860 11 1 0 1.162512 -1.278084 -0.788207 12 6 0 -0.442035 0.704338 0.153219 13 1 0 -0.363652 0.988695 -0.883568 14 1 0 -1.004057 1.410245 0.744407 15 1 0 0.494247 -0.561505 1.592984 16 1 0 1.307236 0.958595 1.282510 17 35 0 -2.017670 -0.847315 -0.059255 18 17 0 0.928504 3.205736 -0.178608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526647 0.000000 3 C 2.550474 1.528380 0.000000 4 C 3.913331 2.546227 1.528126 0.000000 5 H 4.251097 2.818067 2.175648 1.093501 0.000000 6 H 4.723274 3.498302 2.179907 1.092441 1.766221 7 H 4.212566 2.800914 2.172938 1.093579 1.765044 8 H 2.753333 2.149507 1.095514 2.156046 3.072504 9 H 2.795454 2.157620 1.095550 2.160058 2.521578 10 H 2.149398 1.094742 2.161562 2.797478 2.626085 11 H 2.149409 1.095720 2.149829 2.749692 3.112546 12 C 1.508126 2.546005 3.902031 5.085505 5.298649 13 H 2.215099 2.708154 4.214268 5.161349 5.189173 14 H 2.209545 3.505516 4.748924 6.034566 6.245880 15 H 1.093242 2.165857 2.722783 4.160073 4.734610 16 H 1.092662 2.159079 2.870945 4.279496 4.485077 17 Br 3.095095 3.766750 4.948354 5.936964 6.387162 18 Cl 3.233665 3.860904 4.973941 5.997012 5.740566 6 7 8 9 10 6 H 0.000000 7 H 1.766351 0.000000 8 H 2.496559 2.518575 0.000000 9 H 2.506943 3.073669 1.752482 0.000000 10 H 3.801353 3.151088 3.058383 2.504574 0.000000 11 H 3.753776 2.554792 2.504098 3.056341 1.756282 12 C 6.009538 5.192890 4.121984 4.237243 2.834359 13 H 6.176507 5.199464 4.634264 4.606555 2.639254 14 H 6.907498 6.212136 4.899130 4.925235 3.750701 15 H 4.817403 4.396391 2.473499 3.017577 3.057327 16 H 4.989028 4.807367 3.202147 2.681846 2.441611 17 Br 6.822372 5.660912 4.795175 5.615041 4.364148 18 Cl 6.862196 6.471508 5.631963 4.765002 3.339972 11 12 13 14 15 11 H 0.000000 12 C 2.718612 0.000000 13 H 2.734330 1.077929 0.000000 14 H 3.777571 1.078739 1.799479 0.000000 15 H 2.574905 2.133520 3.045065 2.617785 0.000000 16 H 3.051483 2.097593 2.735812 2.415702 1.751585 17 Br 3.290972 2.221575 2.605035 2.601896 3.020151 18 Cl 4.531116 2.871494 2.661184 2.794733 4.185597 16 17 18 16 H 0.000000 17 Br 4.014554 0.000000 18 Cl 2.707018 5.012126 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9323665 0.6451949 0.3979063 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 540.7039583466 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 540.6762007344 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.792974 0.125720 0.796954 2 C 2 1.9255 1.100 1.736857 -0.569597 -0.180937 3 C 3 1.9255 1.100 2.875030 -1.319292 0.510772 4 C 4 1.9255 1.100 3.778947 -2.062378 -0.472043 5 H 5 1.4430 1.100 4.249593 -1.369399 -1.174906 6 H 6 1.4430 1.100 4.573877 -2.603785 0.046023 7 H 7 1.4430 1.100 3.205952 -2.787885 -1.056195 8 H 8 1.4430 1.100 2.447940 -2.032909 1.223861 9 H 9 1.4430 1.100 3.471105 -0.615360 1.101876 10 H 10 1.4430 1.100 2.146721 0.174108 -0.871860 11 H 11 1.4430 1.100 1.162512 -1.278084 -0.788207 12 C 12 1.9255 1.100 -0.442035 0.704338 0.153219 13 H 13 1.4430 1.100 -0.363652 0.988695 -0.883568 14 H 14 1.4430 1.100 -1.004057 1.410245 0.744407 15 H 15 1.4430 1.100 0.494247 -0.561505 1.592984 16 H 16 1.4430 1.100 1.307236 0.958595 1.282510 17 Br 17 2.0945 1.100 -2.017670 -0.847315 -0.059255 18 Cl 18 1.9735 1.100 0.928504 3.205736 -0.178608 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.12D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000241 -0.000227 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000015 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7805307. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 981 205. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 476 16. Error on total polarization charges = 0.03198 SCF Done: E(RB3LYP) = -3231.80609150 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.69051205D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.41D-02 1.38D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.53D-03 1.18D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 9.64D-05 1.51D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.97D-07 9.25D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.13D-09 5.16D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.11D-12 1.81D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.28D-15 5.47D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004535066 -0.004582552 -0.000363436 2 6 -0.001824477 -0.001838360 -0.000019786 3 6 -0.000275531 0.000208371 -0.000051762 4 6 0.000131863 0.000435458 0.000054797 5 1 -0.000023809 0.000034140 -0.000021351 6 1 0.000039158 0.000082320 0.000010546 7 1 0.000034552 -0.000003612 0.000030731 8 1 0.000073856 0.000007489 0.000043660 9 1 -0.000071634 0.000102364 -0.000056392 10 1 -0.000279579 -0.000042755 0.000043432 11 1 0.000058149 -0.000267370 -0.000076726 12 6 -0.010608381 -0.013461324 0.000171613 13 1 -0.000312791 -0.000351972 0.000254312 14 1 -0.000292862 -0.000644475 0.000039308 15 1 0.000212275 -0.000304433 0.000258062 16 1 -0.000737404 0.000098278 -0.000512060 17 35 0.014575491 0.010329382 0.002081935 18 17 0.003836192 0.010199050 -0.001886884 ------------------------------------------------------------------- Cartesian Forces: Max 0.014575491 RMS 0.003825590 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 2.58230 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789953 0.122665 0.796707 2 6 0 1.735624 -0.570837 -0.180953 3 6 0 2.874838 -1.319152 0.510737 4 6 0 3.779033 -2.062082 -0.472005 5 1 0 4.249395 -1.369121 -1.175077 6 1 0 4.574191 -2.603116 0.046111 7 1 0 3.206232 -2.787916 -1.055946 8 1 0 2.448529 -2.032849 1.224215 9 1 0 3.470522 -0.614534 1.101419 10 1 0 2.144483 0.173750 -0.871527 11 1 0 1.162947 -1.280225 -0.788811 12 6 0 -0.448998 0.695506 0.153342 13 1 0 -0.366130 0.985938 -0.881665 14 1 0 -1.006387 1.405215 0.744762 15 1 0 0.495819 -0.563955 1.594997 16 1 0 1.301465 0.959324 1.278559 17 35 0 -2.016202 -0.846284 -0.059045 18 17 0 0.929376 3.208058 -0.179038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526780 0.000000 3 C 2.550953 1.528470 0.000000 4 C 3.913738 2.546379 1.528167 0.000000 5 H 4.252188 2.818615 2.175746 1.093502 0.000000 6 H 4.723741 3.498454 2.179964 1.092446 1.766221 7 H 4.212150 2.800668 2.172921 1.093583 1.765039 8 H 2.753158 2.149467 1.095515 2.155981 3.072499 9 H 2.796741 2.157837 1.095551 2.160148 2.521603 10 H 2.149504 1.094746 2.161672 2.798270 2.627404 11 H 2.149673 1.095756 2.149629 2.748739 3.111795 12 C 1.508994 2.547145 3.903134 5.086412 5.301158 13 H 2.213300 2.707750 4.213798 5.161455 5.189939 14 H 2.207820 3.504333 4.747720 6.033483 6.245476 15 H 1.093265 2.165909 2.721337 4.158891 4.734019 16 H 1.092622 2.158717 2.873413 4.281555 4.486900 17 Br 3.089608 3.763898 4.946769 5.935777 6.385655 18 Cl 3.239007 3.863947 4.975564 5.998396 5.741532 6 7 8 9 10 6 H 0.000000 7 H 1.766350 0.000000 8 H 2.496311 2.518605 0.000000 9 H 2.507234 3.073706 1.752474 0.000000 10 H 3.802174 3.151633 3.058375 2.504454 0.000000 11 H 3.752828 2.553332 2.504283 3.056307 1.756217 12 C 6.010393 5.192042 4.121450 4.240010 2.837028 13 H 6.176475 5.199434 4.633585 4.605869 2.638736 14 H 6.906351 6.210560 4.897612 4.924358 3.749250 15 H 4.815635 4.395434 2.471479 3.015797 3.057130 16 H 4.992058 4.808311 3.204966 2.685743 2.439400 17 Br 6.821348 5.660173 4.794634 5.612889 4.360263 18 Cl 6.863316 6.473388 5.634186 4.765417 3.341115 11 12 13 14 15 11 H 0.000000 12 C 2.718369 0.000000 13 H 2.735360 1.078173 0.000000 14 H 3.777492 1.078957 1.797494 0.000000 15 H 2.576944 2.134780 3.046141 2.618616 0.000000 16 H 3.051030 2.097578 2.729129 2.410381 1.752020 17 Br 3.290570 2.208700 2.599323 2.595204 3.020896 18 Cl 4.535534 2.885014 2.666427 2.801932 4.190853 16 17 18 16 H 0.000000 17 Br 4.007033 0.000000 18 Cl 2.705521 5.012835 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9319772 0.6456087 0.3979859 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 540.9618232883 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 540.9340705924 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.789953 0.122665 0.796707 2 C 2 1.9255 1.100 1.735624 -0.570837 -0.180953 3 C 3 1.9255 1.100 2.874838 -1.319152 0.510737 4 C 4 1.9255 1.100 3.779033 -2.062082 -0.472005 5 H 5 1.4430 1.100 4.249395 -1.369121 -1.175077 6 H 6 1.4430 1.100 4.574191 -2.603116 0.046111 7 H 7 1.4430 1.100 3.206232 -2.787916 -1.055946 8 H 8 1.4430 1.100 2.448529 -2.032849 1.224215 9 H 9 1.4430 1.100 3.470522 -0.614534 1.101419 10 H 10 1.4430 1.100 2.144483 0.173750 -0.871527 11 H 11 1.4430 1.100 1.162947 -1.280225 -0.788811 12 C 12 1.9255 1.100 -0.448998 0.695506 0.153342 13 H 13 1.4430 1.100 -0.366130 0.985938 -0.881665 14 H 14 1.4430 1.100 -1.006387 1.405215 0.744762 15 H 15 1.4430 1.100 0.495819 -0.563955 1.594997 16 H 16 1.4430 1.100 1.301465 0.959324 1.278559 17 Br 17 2.0945 1.100 -2.016202 -0.846284 -0.059045 18 Cl 18 1.9735 1.100 0.929376 3.208058 -0.179038 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.12D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000248 -0.000231 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000015 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7814988. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 422. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1330 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1162 269. Error on total polarization charges = 0.03197 SCF Done: E(RB3LYP) = -3231.80665587 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.68846688D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.36D-02 1.34D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.48D-03 1.16D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 9.56D-05 1.55D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.01D-07 9.41D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.14D-09 5.25D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.13D-12 1.83D-07. 11 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.28D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004557022 -0.004607516 -0.000368182 2 6 -0.001888804 -0.001894912 -0.000029293 3 6 -0.000304420 0.000213600 -0.000055710 4 6 0.000126687 0.000455836 0.000059717 5 1 -0.000026211 0.000036270 -0.000021820 6 1 0.000040204 0.000086979 0.000011704 7 1 0.000036210 -0.000004299 0.000032138 8 1 0.000075220 0.000008146 0.000045667 9 1 -0.000076126 0.000106545 -0.000059345 10 1 -0.000286658 -0.000048487 0.000040937 11 1 0.000052543 -0.000273120 -0.000074966 12 6 -0.010329651 -0.013082677 0.000185008 13 1 -0.000317513 -0.000355096 0.000251231 14 1 -0.000289865 -0.000638372 0.000043460 15 1 0.000186889 -0.000307901 0.000243839 16 1 -0.000728980 0.000073503 -0.000492413 17 35 0.014476261 0.010059122 0.002077120 18 17 0.003811236 0.010172379 -0.001889092 ------------------------------------------------------------------- Cartesian Forces: Max 0.014476261 RMS 0.003766689 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 2.67453 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786858 0.119532 0.796453 2 6 0 1.734321 -0.572141 -0.180976 3 6 0 2.874621 -1.319006 0.510697 4 6 0 3.779117 -2.061766 -0.471963 5 1 0 4.249173 -1.368819 -1.175255 6 1 0 4.574520 -2.602394 0.046210 7 1 0 3.206531 -2.787954 -1.055681 8 1 0 2.449141 -2.032782 1.224592 9 1 0 3.469889 -0.613656 1.100929 10 1 0 2.142141 0.173337 -0.871209 11 1 0 1.163343 -1.282458 -0.789410 12 6 0 -0.455903 0.686762 0.153477 13 1 0 -0.368688 0.983109 -0.879745 14 1 0 -1.008734 1.400141 0.745158 15 1 0 0.497213 -0.566483 1.596932 16 1 0 1.295653 0.959861 1.274694 17 35 0 -2.014716 -0.845262 -0.058831 18 17 0 0.930260 3.210421 -0.179477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526914 0.000000 3 C 2.551432 1.528562 0.000000 4 C 3.914148 2.546536 1.528210 0.000000 5 H 4.253287 2.819179 2.175847 1.093503 0.000000 6 H 4.724207 3.498610 2.180021 1.092451 1.766221 7 H 4.211733 2.800417 2.172905 1.093586 1.765035 8 H 2.752988 2.149432 1.095516 2.155916 3.072495 9 H 2.798022 2.158054 1.095553 2.160239 2.521620 10 H 2.149601 1.094749 2.161777 2.799066 2.628740 11 H 2.149949 1.095791 2.149439 2.747793 3.111058 12 C 1.509842 2.548290 3.904242 5.087335 5.303649 13 H 2.211490 2.707347 4.213326 5.161573 5.190716 14 H 2.206069 3.503137 4.746491 6.032387 6.245055 15 H 1.093288 2.165970 2.719975 4.157774 4.733494 16 H 1.092583 2.158341 2.875772 4.283530 4.488684 17 Br 3.084016 3.760956 4.945140 5.934564 6.384107 18 Cl 3.244472 3.867079 4.977207 5.999791 5.742491 6 7 8 9 10 6 H 0.000000 7 H 1.766350 0.000000 8 H 2.496052 2.518645 0.000000 9 H 2.507533 3.073743 1.752466 0.000000 10 H 3.803000 3.152174 3.058364 2.504316 0.000000 11 H 3.751882 2.551869 2.504489 3.056277 1.756154 12 C 6.011257 5.191256 4.120982 4.242711 2.839616 13 H 6.176450 5.199429 4.632925 4.605149 2.638194 14 H 6.905182 6.208995 4.896092 4.923415 3.747760 15 H 4.813949 4.394507 2.469553 3.014141 3.056933 16 H 4.994978 4.809181 3.207640 2.689508 2.437224 17 Br 6.820306 5.659433 4.794100 5.610666 4.356255 18 Cl 6.864430 6.475311 5.636452 4.765787 3.342310 11 12 13 14 15 11 H 0.000000 12 C 2.718239 0.000000 13 H 2.736434 1.078413 0.000000 14 H 3.777453 1.079174 1.795517 0.000000 15 H 2.578949 2.136029 3.047121 2.619353 0.000000 16 H 3.050578 2.097536 2.722531 2.405089 1.752447 17 Br 3.290128 2.195921 2.593501 2.588481 3.021433 18 Cl 4.540079 2.898476 2.671809 2.809228 4.196209 16 17 18 16 H 0.000000 17 Br 3.999412 0.000000 18 Cl 2.704283 5.013582 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9315706 0.6460293 0.3980645 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.2240379753 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 541.1962902287 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.786858 0.119532 0.796453 2 C 2 1.9255 1.100 1.734321 -0.572141 -0.180976 3 C 3 1.9255 1.100 2.874621 -1.319006 0.510697 4 C 4 1.9255 1.100 3.779117 -2.061766 -0.471963 5 H 5 1.4430 1.100 4.249173 -1.368819 -1.175255 6 H 6 1.4430 1.100 4.574520 -2.602394 0.046210 7 H 7 1.4430 1.100 3.206531 -2.787954 -1.055681 8 H 8 1.4430 1.100 2.449141 -2.032782 1.224592 9 H 9 1.4430 1.100 3.469889 -0.613656 1.100929 10 H 10 1.4430 1.100 2.142141 0.173337 -0.871209 11 H 11 1.4430 1.100 1.163343 -1.282458 -0.789410 12 C 12 1.9255 1.100 -0.455903 0.686762 0.153477 13 H 13 1.4430 1.100 -0.368688 0.983109 -0.879745 14 H 14 1.4430 1.100 -1.008734 1.400141 0.745158 15 H 15 1.4430 1.100 0.497213 -0.566483 1.596932 16 H 16 1.4430 1.100 1.295653 0.959861 1.274694 17 Br 17 2.0945 1.100 -2.014716 -0.845262 -0.058831 18 Cl 18 1.9735 1.100 0.930260 3.210421 -0.179477 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.12D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000254 -0.000234 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000015 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7824675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 982 206. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-12 for 1016 1007. Error on total polarization charges = 0.03195 SCF Done: E(RB3LYP) = -3231.80720837 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.68634544D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.31D-02 1.29D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.44D-03 1.12D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 9.48D-05 1.58D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.06D-07 9.56D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.16D-09 5.32D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.15D-12 1.84D-07. 11 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.29D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004560561 -0.004619367 -0.000368997 2 6 -0.001950837 -0.001950329 -0.000039242 3 6 -0.000334454 0.000217816 -0.000059953 4 6 0.000120748 0.000476354 0.000064804 5 1 -0.000028790 0.000038470 -0.000022249 6 1 0.000041235 0.000091806 0.000012882 7 1 0.000037943 -0.000005053 0.000033577 8 1 0.000076410 0.000008807 0.000047636 9 1 -0.000080757 0.000110642 -0.000062340 10 1 -0.000293379 -0.000054614 0.000037920 11 1 0.000046116 -0.000278510 -0.000072553 12 6 -0.010001462 -0.012641389 0.000200285 13 1 -0.000319294 -0.000354830 0.000246982 14 1 -0.000285361 -0.000628528 0.000047688 15 1 0.000159980 -0.000311272 0.000228421 16 1 -0.000716585 0.000047453 -0.000469519 17 35 0.014309080 0.009725299 0.002062478 18 17 0.003779967 0.010127245 -0.001887820 ------------------------------------------------------------------- Cartesian Forces: Max 0.014309080 RMS 0.003691998 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 2.76676 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783686 0.116314 0.796194 2 6 0 1.732942 -0.573518 -0.181006 3 6 0 2.874377 -1.318853 0.510654 4 6 0 3.779198 -2.061427 -0.471916 5 1 0 4.248924 -1.368490 -1.175441 6 1 0 4.574866 -2.601613 0.046322 7 1 0 3.206853 -2.788000 -1.055397 8 1 0 2.449778 -2.032707 1.224996 9 1 0 3.469200 -0.612721 1.100400 10 1 0 2.139683 0.172860 -0.870910 11 1 0 1.163692 -1.284793 -0.790002 12 6 0 -0.462745 0.678118 0.153627 13 1 0 -0.371316 0.980220 -0.877809 14 1 0 -1.011098 1.395029 0.745598 15 1 0 0.498416 -0.569104 1.598784 16 1 0 1.289806 0.960189 1.270929 17 35 0 -2.013212 -0.844252 -0.058615 18 17 0 0.931159 3.212834 -0.179927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527048 0.000000 3 C 2.551907 1.528657 0.000000 4 C 3.914556 2.546697 1.528254 0.000000 5 H 4.254393 2.819759 2.175950 1.093504 0.000000 6 H 4.724667 3.498768 2.180078 1.092455 1.766221 7 H 4.211314 2.800161 2.172889 1.093589 1.765030 8 H 2.752822 2.149402 1.095517 2.155851 3.072492 9 H 2.799289 2.158271 1.095554 2.160330 2.521628 10 H 2.149689 1.094753 2.161875 2.799865 2.630094 11 H 2.150238 1.095826 2.149258 2.746855 3.110341 12 C 1.510665 2.549434 3.905349 5.088271 5.306114 13 H 2.209672 2.706943 4.212849 5.161699 5.191497 14 H 2.204296 3.501932 4.745237 6.031282 6.244618 15 H 1.093311 2.166040 2.718702 4.156724 4.733038 16 H 1.092545 2.157949 2.878006 4.285411 4.490417 17 Br 3.078315 3.757918 4.943464 5.933325 6.382513 18 Cl 3.250077 3.870313 4.978875 6.001202 5.743444 6 7 8 9 10 6 H 0.000000 7 H 1.766349 0.000000 8 H 2.495781 2.518694 0.000000 9 H 2.507842 3.073781 1.752457 0.000000 10 H 3.803831 3.152709 3.058351 2.504160 0.000000 11 H 3.750942 2.550406 2.504718 3.056251 1.756091 12 C 6.012128 5.190536 4.120583 4.245332 2.842111 13 H 6.176429 5.199453 4.632289 4.604383 2.637612 14 H 6.903994 6.207448 4.894575 4.922400 3.746227 15 H 4.812346 4.393609 2.467725 3.012615 3.056740 16 H 4.997771 4.809967 3.210152 2.693119 2.435088 17 Br 6.819245 5.658693 4.793575 5.608366 4.352112 18 Cl 6.865537 6.477286 5.638770 4.766106 3.343566 11 12 13 14 15 11 H 0.000000 12 C 2.718226 0.000000 13 H 2.737562 1.078650 0.000000 14 H 3.777462 1.079389 1.793554 0.000000 15 H 2.580911 2.137259 3.048009 2.619996 0.000000 16 H 3.050129 2.097466 2.716027 2.399837 1.752862 17 Br 3.289639 2.183256 2.587586 2.581738 3.021747 18 Cl 4.544768 2.911874 2.677321 2.816625 4.201683 16 17 18 16 H 0.000000 17 Br 3.991694 0.000000 18 Cl 2.703335 5.014378 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9311435 0.6464566 0.3981416 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.4901444414 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 541.4624017043 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.783686 0.116314 0.796194 2 C 2 1.9255 1.100 1.732942 -0.573518 -0.181006 3 C 3 1.9255 1.100 2.874377 -1.318853 0.510654 4 C 4 1.9255 1.100 3.779198 -2.061427 -0.471916 5 H 5 1.4430 1.100 4.248924 -1.368490 -1.175441 6 H 6 1.4430 1.100 4.574866 -2.601613 0.046322 7 H 7 1.4430 1.100 3.206853 -2.788000 -1.055397 8 H 8 1.4430 1.100 2.449778 -2.032707 1.224996 9 H 9 1.4430 1.100 3.469200 -0.612721 1.100400 10 H 10 1.4430 1.100 2.139683 0.172860 -0.870910 11 H 11 1.4430 1.100 1.163692 -1.284793 -0.790002 12 C 12 1.9255 1.100 -0.462745 0.678118 0.153627 13 H 13 1.4430 1.100 -0.371316 0.980220 -0.877809 14 H 14 1.4430 1.100 -1.011098 1.395029 0.745598 15 H 15 1.4430 1.100 0.498416 -0.569104 1.598784 16 H 16 1.4430 1.100 1.289806 0.960189 1.270929 17 Br 17 2.0945 1.100 -2.013212 -0.844252 -0.058615 18 Cl 18 1.9735 1.100 0.931159 3.212834 -0.179927 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.13D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000261 -0.000238 -0.000013 Rot= 1.000000 -0.000000 0.000001 -0.000015 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7814988. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 962 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 1.00D-12 for 1016 1007. Error on total polarization charges = 0.03193 SCF Done: E(RB3LYP) = -3231.80774673 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.68415138D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.26D-02 1.24D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.40D-03 1.08D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 9.41D-05 1.61D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.12D-07 9.70D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.18D-09 5.35D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.18D-12 1.83D-07. 11 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.27D-15 5.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 308 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004544450 -0.004617481 -0.000365315 2 6 -0.002010206 -0.002004340 -0.000049600 3 6 -0.000365593 0.000220937 -0.000064534 4 6 0.000114071 0.000496933 0.000070027 5 1 -0.000031540 0.000040761 -0.000022665 6 1 0.000042290 0.000096778 0.000014091 7 1 0.000039737 -0.000005903 0.000035028 8 1 0.000077406 0.000009452 0.000049570 9 1 -0.000085503 0.000114634 -0.000065356 10 1 -0.000299731 -0.000061189 0.000034392 11 1 0.000038853 -0.000283523 -0.000069423 12 6 -0.009624367 -0.012138247 0.000217429 13 1 -0.000317990 -0.000350930 0.000241694 14 1 -0.000279187 -0.000614983 0.000051961 15 1 0.000131763 -0.000314532 0.000211901 16 1 -0.000700124 0.000020244 -0.000443414 17 35 0.014071580 0.009326754 0.002037270 18 17 0.003742991 0.010064637 -0.001883055 ------------------------------------------------------------------- Cartesian Forces: Max 0.014071580 RMS 0.003601581 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 2.85898 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780434 0.113001 0.795931 2 6 0 1.731479 -0.574976 -0.181045 3 6 0 2.874103 -1.318694 0.510606 4 6 0 3.779278 -2.061063 -0.471864 5 1 0 4.248642 -1.368131 -1.175637 6 1 0 4.575233 -2.600764 0.046448 7 1 0 3.207200 -2.788054 -1.055092 8 1 0 2.450443 -2.032626 1.225429 9 1 0 3.468450 -0.611723 1.099830 10 1 0 2.137096 0.172310 -0.870635 11 1 0 1.163986 -1.287242 -0.790583 12 6 0 -0.469514 0.669586 0.153793 13 1 0 -0.374003 0.977290 -0.875858 14 1 0 -1.013475 1.389887 0.746088 15 1 0 0.499411 -0.571833 1.600547 16 1 0 1.283932 0.960289 1.267281 17 35 0 -2.011691 -0.843257 -0.058394 18 17 0 0.932076 3.215305 -0.180390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527181 0.000000 3 C 2.552374 1.528754 0.000000 4 C 3.914961 2.546863 1.528299 0.000000 5 H 4.255502 2.820357 2.176054 1.093505 0.000000 6 H 4.725119 3.498930 2.180135 1.092460 1.766221 7 H 4.210891 2.799898 2.172874 1.093593 1.765025 8 H 2.752656 2.149377 1.095517 2.155786 3.072489 9 H 2.800537 2.158486 1.095555 2.160421 2.521626 10 H 2.149765 1.094758 2.161966 2.800666 2.631465 11 H 2.150540 1.095859 2.149089 2.745930 3.109648 12 C 1.511455 2.550572 3.906450 5.089216 5.308547 13 H 2.207849 2.706537 4.212365 5.161834 5.192274 14 H 2.202505 3.500719 4.743957 6.030169 6.244162 15 H 1.093335 2.166119 2.717524 4.155745 4.732654 16 H 1.092510 2.157541 2.880098 4.287183 4.492091 17 Br 3.072501 3.754775 4.941739 5.932059 6.380869 18 Cl 3.255839 3.873664 4.980572 6.002631 5.744389 6 7 8 9 10 6 H 0.000000 7 H 1.766347 0.000000 8 H 2.495498 2.518755 0.000000 9 H 2.508160 3.073818 1.752449 0.000000 10 H 3.804667 3.153237 3.058334 2.503985 0.000000 11 H 3.750009 2.548946 2.504970 3.056230 1.756031 12 C 6.013001 5.189885 4.120255 4.247858 2.844495 13 H 6.176411 5.199515 4.631683 4.603558 2.636975 14 H 6.902785 6.205928 4.893065 4.921303 3.744647 15 H 4.810832 4.392741 2.466000 3.011229 3.056551 16 H 5.000419 4.810660 3.212481 2.696549 2.432998 17 Br 6.818166 5.657956 4.793061 5.605982 4.347821 18 Cl 6.866637 6.479323 5.641147 4.766372 3.344897 11 12 13 14 15 11 H 0.000000 12 C 2.718335 0.000000 13 H 2.738756 1.078882 0.000000 14 H 3.777528 1.079602 1.791611 0.000000 15 H 2.582823 2.138466 3.048806 2.620548 0.000000 16 H 3.049686 2.097364 2.709628 2.394635 1.753265 17 Br 3.289095 2.170721 2.581600 2.574988 3.021819 18 Cl 4.549621 2.925204 2.682952 2.824124 4.207298 16 17 18 16 H 0.000000 17 Br 3.983883 0.000000 18 Cl 2.702712 5.015234 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9306926 0.6468906 0.3982167 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.7595642101 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 541.7318265699 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.780434 0.113001 0.795931 2 C 2 1.9255 1.100 1.731479 -0.574976 -0.181045 3 C 3 1.9255 1.100 2.874103 -1.318694 0.510606 4 C 4 1.9255 1.100 3.779278 -2.061063 -0.471864 5 H 5 1.4430 1.100 4.248642 -1.368131 -1.175637 6 H 6 1.4430 1.100 4.575233 -2.600764 0.046448 7 H 7 1.4430 1.100 3.207200 -2.788054 -1.055092 8 H 8 1.4430 1.100 2.450443 -2.032626 1.225429 9 H 9 1.4430 1.100 3.468450 -0.611723 1.099830 10 H 10 1.4430 1.100 2.137096 0.172310 -0.870635 11 H 11 1.4430 1.100 1.163986 -1.287242 -0.790583 12 C 12 1.9255 1.100 -0.469514 0.669586 0.153793 13 H 13 1.4430 1.100 -0.374003 0.977290 -0.875858 14 H 14 1.4430 1.100 -1.013475 1.389887 0.746088 15 H 15 1.4430 1.100 0.499411 -0.571833 1.600547 16 H 16 1.4430 1.100 1.283932 0.960289 1.267281 17 Br 17 2.0945 1.100 -2.011691 -0.843257 -0.058394 18 Cl 18 1.9735 1.100 0.932076 3.215305 -0.180390 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.13D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000268 -0.000242 -0.000012 Rot= 1.000000 -0.000001 0.000001 -0.000015 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7814988. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 924 740. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-13 for 1032 1006. Error on total polarization charges = 0.03192 SCF Done: E(RB3LYP) = -3231.80826870 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.68188794D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.21D-02 1.18D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.38D-03 1.03D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 9.34D-05 1.63D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.19D-07 9.82D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.21D-09 5.35D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.20D-12 1.81D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.26D-15 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004507430 -0.004601148 -0.000356626 2 6 -0.002066447 -0.002056726 -0.000060237 3 6 -0.000397711 0.000222819 -0.000069499 4 6 0.000106696 0.000517472 0.000075343 5 1 -0.000034475 0.000043129 -0.000023068 6 1 0.000043369 0.000101900 0.000015314 7 1 0.000041603 -0.000006852 0.000036498 8 1 0.000078200 0.000010066 0.000051447 9 1 -0.000090357 0.000118486 -0.000068382 10 1 -0.000305669 -0.000068214 0.000030307 11 1 0.000030722 -0.000288141 -0.000065522 12 6 -0.009199029 -0.011574413 0.000236420 13 1 -0.000313491 -0.000343187 0.000235435 14 1 -0.000271366 -0.000597709 0.000056370 15 1 0.000102446 -0.000317656 0.000194383 16 1 -0.000679464 -0.000007912 -0.000414160 17 35 0.013761454 0.008862611 0.002000675 18 17 0.003700950 0.009985477 -0.001874696 ------------------------------------------------------------------- Cartesian Forces: Max 0.013761454 RMS 0.003495603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 2.95121 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777098 0.109585 0.795667 2 6 0 1.729920 -0.576526 -0.181094 3 6 0 2.873795 -1.318528 0.510552 4 6 0 3.779354 -2.060670 -0.471806 5 1 0 4.248322 -1.367737 -1.175843 6 1 0 4.575623 -2.599838 0.046589 7 1 0 3.207577 -2.788120 -1.054762 8 1 0 2.451138 -2.032536 1.225894 9 1 0 3.467628 -0.610655 1.099211 10 1 0 2.134363 0.171675 -0.870388 11 1 0 1.164214 -1.289821 -0.791148 12 6 0 -0.476198 0.661182 0.153981 13 1 0 -0.376734 0.974336 -0.873890 14 1 0 -1.015861 1.384725 0.746635 15 1 0 0.500179 -0.574688 1.602214 16 1 0 1.278043 0.960136 1.263770 17 35 0 -2.010153 -0.842282 -0.058170 18 17 0 0.933016 3.217845 -0.180867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527311 0.000000 3 C 2.552829 1.528852 0.000000 4 C 3.915359 2.547033 1.528345 0.000000 5 H 4.256610 2.820973 2.176161 1.093506 0.000000 6 H 4.725556 3.499093 2.180191 1.092465 1.766221 7 H 4.210464 2.799628 2.172860 1.093596 1.765021 8 H 2.752488 2.149357 1.095518 2.155721 3.072486 9 H 2.801756 2.158697 1.095556 2.160512 2.521612 10 H 2.149829 1.094763 2.162050 2.801469 2.632853 11 H 2.150855 1.095892 2.148932 2.745021 3.108984 12 C 1.512207 2.551696 3.907537 5.090168 5.310936 13 H 2.206024 2.706129 4.211869 5.161977 5.193037 14 H 2.200702 3.499500 4.742650 6.029049 6.243684 15 H 1.093358 2.166207 2.716445 4.154839 4.732347 16 H 1.092476 2.157117 2.882026 4.288828 4.493692 17 Br 3.066570 3.751517 4.939959 5.930763 6.379170 18 Cl 3.261780 3.877152 4.982305 6.004082 5.745328 6 7 8 9 10 6 H 0.000000 7 H 1.766345 0.000000 8 H 2.495201 2.518829 0.000000 9 H 2.508489 3.073855 1.752440 0.000000 10 H 3.805507 3.153755 3.058315 2.503789 0.000000 11 H 3.749087 2.547493 2.505246 3.056213 1.755973 12 C 6.013874 5.189310 4.120001 4.250269 2.846748 13 H 6.176394 5.199623 4.631116 4.602656 2.636264 14 H 6.901557 6.204442 4.891569 4.920114 3.743015 15 H 4.809412 4.391903 2.464382 3.009993 3.056367 16 H 5.002897 4.811249 3.214603 2.699768 2.430964 17 Br 6.817068 5.657224 4.792561 5.603505 4.343365 18 Cl 6.867733 6.481430 5.643596 4.766578 3.346315 11 12 13 14 15 11 H 0.000000 12 C 2.718572 0.000000 13 H 2.740032 1.079109 0.000000 14 H 3.777658 1.079810 1.789694 0.000000 15 H 2.584674 2.139642 3.049516 2.621010 0.000000 16 H 3.049254 2.097228 2.703346 2.389497 1.753654 17 Br 3.288488 2.158340 2.575569 2.568247 3.021630 18 Cl 4.554663 2.938457 2.688691 2.831732 4.213079 16 17 18 16 H 0.000000 17 Br 3.975987 0.000000 18 Cl 2.702456 5.016167 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9302136 0.6473310 0.3982888 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 542.0315590557 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 542.0038266271 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.777098 0.109585 0.795667 2 C 2 1.9255 1.100 1.729920 -0.576526 -0.181094 3 C 3 1.9255 1.100 2.873795 -1.318528 0.510552 4 C 4 1.9255 1.100 3.779354 -2.060670 -0.471806 5 H 5 1.4430 1.100 4.248322 -1.367737 -1.175843 6 H 6 1.4430 1.100 4.575623 -2.599838 0.046589 7 H 7 1.4430 1.100 3.207577 -2.788120 -1.054762 8 H 8 1.4430 1.100 2.451138 -2.032536 1.225894 9 H 9 1.4430 1.100 3.467628 -0.610655 1.099211 10 H 10 1.4430 1.100 2.134363 0.171675 -0.870388 11 H 11 1.4430 1.100 1.164214 -1.289821 -0.791148 12 C 12 1.9255 1.100 -0.476198 0.661182 0.153981 13 H 13 1.4430 1.100 -0.376734 0.974336 -0.873890 14 H 14 1.4430 1.100 -1.015861 1.384725 0.746635 15 H 15 1.4430 1.100 0.500179 -0.574688 1.602214 16 H 16 1.4430 1.100 1.278043 0.960136 1.263770 17 Br 17 2.0945 1.100 -2.010153 -0.842282 -0.058170 18 Cl 18 1.9735 1.100 0.933016 3.217845 -0.180867 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.13D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000275 -0.000245 -0.000011 Rot= 1.000000 -0.000001 0.000001 -0.000015 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7747347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1002 857. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 9.58D-14 for 1472 1002. Error on total polarization charges = 0.03190 SCF Done: E(RB3LYP) = -3231.80877211 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.67955713D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.17D-02 1.13D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.36D-03 9.77D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 9.27D-05 1.64D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.27D-07 9.93D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.24D-09 5.32D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.22D-12 1.78D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.25D-15 5.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004448154 -0.004569496 -0.000342426 2 6 -0.002119012 -0.002107212 -0.000071008 3 6 -0.000430642 0.000223282 -0.000074895 4 6 0.000098674 0.000537854 0.000080695 5 1 -0.000037599 0.000045569 -0.000023465 6 1 0.000044483 0.000107167 0.000016535 7 1 0.000043547 -0.000007911 0.000037984 8 1 0.000078778 0.000010638 0.000053243 9 1 -0.000095303 0.000122161 -0.000071405 10 1 -0.000311144 -0.000075705 0.000025628 11 1 0.000021695 -0.000292342 -0.000060783 12 6 -0.008726582 -0.010951460 0.000257353 13 1 -0.000305751 -0.000331441 0.000228291 14 1 -0.000261905 -0.000576757 0.000060968 15 1 0.000072276 -0.000320592 0.000175994 16 1 -0.000654495 -0.000036779 -0.000381872 17 35 0.013376600 0.008332417 0.001951741 18 17 0.003654532 0.009890610 -0.001862577 ------------------------------------------------------------------- Cartesian Forces: Max 0.013376600 RMS 0.003374380 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 3.04344 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773674 0.106053 0.795405 2 6 0 1.728256 -0.578181 -0.181153 3 6 0 2.873447 -1.318355 0.510491 4 6 0 3.779427 -2.060244 -0.471741 5 1 0 4.247960 -1.367304 -1.176062 6 1 0 4.576040 -2.598822 0.046748 7 1 0 3.207988 -2.788199 -1.054405 8 1 0 2.451867 -2.032437 1.226396 9 1 0 3.466725 -0.609507 1.098539 10 1 0 2.131465 0.170942 -0.870177 11 1 0 1.164365 -1.292548 -0.791688 12 6 0 -0.482783 0.652925 0.154193 13 1 0 -0.379497 0.971382 -0.871903 14 1 0 -1.018252 1.379553 0.747249 15 1 0 0.500699 -0.577689 1.603777 16 1 0 1.272151 0.959705 1.260419 17 35 0 -2.008599 -0.841332 -0.057944 18 17 0 0.933983 3.220466 -0.181360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527438 0.000000 3 C 2.553265 1.528951 0.000000 4 C 3.915745 2.547206 1.528391 0.000000 5 H 4.257713 2.821607 2.176268 1.093507 0.000000 6 H 4.725973 3.499258 2.180247 1.092469 1.766222 7 H 4.210033 2.799349 2.172846 1.093599 1.765017 8 H 2.752313 2.149341 1.095519 2.155657 3.072483 9 H 2.802934 2.158904 1.095556 2.160602 2.521585 10 H 2.149877 1.094768 2.162126 2.802271 2.634258 11 H 2.151183 1.095923 2.148791 2.744135 3.108358 12 C 1.512913 2.552797 3.908603 5.091122 5.313269 13 H 2.204204 2.705717 4.211360 5.162125 5.193776 14 H 2.198891 3.498279 4.741317 6.027924 6.243183 15 H 1.093381 2.166304 2.715474 4.154011 4.732120 16 H 1.092446 2.156676 2.883765 4.290327 4.495202 17 Br 3.060520 3.748135 4.938122 5.929437 6.377410 18 Cl 3.267926 3.880797 4.984083 6.005562 5.746260 6 7 8 9 10 6 H 0.000000 7 H 1.766343 0.000000 8 H 2.494889 2.518918 0.000000 9 H 2.508828 3.073891 1.752431 0.000000 10 H 3.806349 3.154260 3.058293 2.503570 0.000000 11 H 3.748181 2.546054 2.505546 3.056201 1.755917 12 C 6.014740 5.188819 4.119825 4.252545 2.848848 13 H 6.176376 5.199789 4.630595 4.601660 2.635457 14 H 6.900310 6.203001 4.890091 4.918819 3.741326 15 H 4.808090 4.391094 2.462878 3.008918 3.056190 16 H 5.005177 4.811721 3.216489 2.702737 2.428993 17 Br 6.815952 5.656501 4.792079 5.600926 4.338727 18 Cl 6.868823 6.483623 5.646127 4.766720 3.347839 11 12 13 14 15 11 H 0.000000 12 C 2.718943 0.000000 13 H 2.741408 1.079332 0.000000 14 H 3.777865 1.080014 1.787810 0.000000 15 H 2.586451 2.140780 3.050141 2.621383 0.000000 16 H 3.048836 2.097055 2.697197 2.384441 1.754028 17 Br 3.287807 2.146141 2.569521 2.561533 3.021159 18 Cl 4.559920 2.951625 2.694524 2.839454 4.219056 16 17 18 16 H 0.000000 17 Br 3.968014 0.000000 18 Cl 2.702615 5.017193 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9297018 0.6477773 0.3983569 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 542.3051817707 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 542.2774546975 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.773674 0.106053 0.795405 2 C 2 1.9255 1.100 1.728256 -0.578181 -0.181153 3 C 3 1.9255 1.100 2.873447 -1.318355 0.510491 4 C 4 1.9255 1.100 3.779427 -2.060244 -0.471741 5 H 5 1.4430 1.100 4.247960 -1.367304 -1.176062 6 H 6 1.4430 1.100 4.576040 -2.598822 0.046748 7 H 7 1.4430 1.100 3.207988 -2.788199 -1.054405 8 H 8 1.4430 1.100 2.451867 -2.032437 1.226396 9 H 9 1.4430 1.100 3.466725 -0.609507 1.098539 10 H 10 1.4430 1.100 2.131465 0.170942 -0.870177 11 H 11 1.4430 1.100 1.164365 -1.292548 -0.791688 12 C 12 1.9255 1.100 -0.482783 0.652925 0.154193 13 H 13 1.4430 1.100 -0.379497 0.971382 -0.871903 14 H 14 1.4430 1.100 -1.018252 1.379553 0.747249 15 H 15 1.4430 1.100 0.500699 -0.577689 1.603777 16 H 16 1.4430 1.100 1.272151 0.959705 1.260419 17 Br 17 2.0945 1.100 -2.008599 -0.841332 -0.057944 18 Cl 18 1.9735 1.100 0.933983 3.220466 -0.181360 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.14D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000282 -0.000248 -0.000010 Rot= 1.000000 -0.000001 0.000001 -0.000014 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7766643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 944. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 922 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 12. Iteration 1 A^-1*A deviation from orthogonality is 5.56D-14 for 1029 1004. Error on total polarization charges = 0.03189 SCF Done: E(RB3LYP) = -3231.80925489 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.67715957D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.12D-02 1.07D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.35D-03 9.21D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 9.21D-05 1.65D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.34D-07 1.00D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.27D-09 5.25D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.23D-12 1.74D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.23D-15 5.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004365234 -0.004521503 -0.000322237 2 6 -0.002167257 -0.002155453 -0.000081749 3 6 -0.000464164 0.000222119 -0.000080771 4 6 0.000090080 0.000557927 0.000086005 5 1 -0.000040916 0.000048068 -0.000023866 6 1 0.000045646 0.000112571 0.000017738 7 1 0.000045575 -0.000009093 0.000039484 8 1 0.000079128 0.000011153 0.000054932 9 1 -0.000100318 0.000125609 -0.000074404 10 1 -0.000316096 -0.000083670 0.000020327 11 1 0.000011752 -0.000296097 -0.000055141 12 6 -0.008208915 -0.010271809 0.000280377 13 1 -0.000294791 -0.000315606 0.000220373 14 1 -0.000250840 -0.000552215 0.000065818 15 1 0.000041549 -0.000323253 0.000156883 16 1 -0.000625132 -0.000066078 -0.000346719 17 35 0.012915468 0.007736526 0.001889435 18 17 0.003604465 0.009780803 -0.001846486 ------------------------------------------------------------------- Cartesian Forces: Max 0.012915468 RMS 0.003238485 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 3.13566 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770160 0.102394 0.795150 2 6 0 1.726473 -0.579955 -0.181223 3 6 0 2.873056 -1.318176 0.510422 4 6 0 3.779497 -2.059782 -0.471669 5 1 0 4.247546 -1.366824 -1.176296 6 1 0 4.576490 -2.597704 0.046926 7 1 0 3.208440 -2.788294 -1.054015 8 1 0 2.452634 -2.032330 1.226938 9 1 0 3.465730 -0.608271 1.097805 10 1 0 2.128380 0.170093 -0.870011 11 1 0 1.164421 -1.295442 -0.792196 12 6 0 -0.489252 0.644839 0.154435 13 1 0 -0.382273 0.968455 -0.869895 14 1 0 -1.020644 1.374381 0.747940 15 1 0 0.500945 -0.580858 1.605226 16 1 0 1.266274 0.958964 1.257256 17 35 0 -2.007031 -0.840413 -0.057714 18 17 0 0.934983 3.223183 -0.181873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527560 0.000000 3 C 2.553675 1.529050 0.000000 4 C 3.916113 2.547382 1.528437 0.000000 5 H 4.258804 2.822258 2.176375 1.093508 0.000000 6 H 4.726364 3.499423 2.180301 1.092474 1.766222 7 H 4.209596 2.799063 2.172832 1.093601 1.765013 8 H 2.752127 2.149330 1.095520 2.155594 3.072481 9 H 2.804058 2.159103 1.095557 2.160690 2.521542 10 H 2.149908 1.094774 2.162194 2.803071 2.635677 11 H 2.151524 1.095953 2.148666 2.743278 3.107779 12 C 1.513566 2.553865 3.909637 5.092072 5.315533 13 H 2.202394 2.705301 4.210834 5.162280 5.194481 14 H 2.197079 3.497059 4.739955 6.026796 6.242653 15 H 1.093404 2.166407 2.714616 4.153265 4.731979 16 H 1.092420 2.156218 2.885285 4.291654 4.496604 17 Br 3.054350 3.744616 4.936221 5.928079 6.375584 18 Cl 3.274303 3.884625 4.985914 6.007075 5.747183 6 7 8 9 10 6 H 0.000000 7 H 1.766340 0.000000 8 H 2.494562 2.519022 0.000000 9 H 2.509179 3.073927 1.752422 0.000000 10 H 3.807193 3.154749 3.058268 2.503329 0.000000 11 H 3.747296 2.544635 2.505873 3.056195 1.755866 12 C 6.015595 5.188418 4.119732 4.254657 2.850766 13 H 6.176357 5.200027 4.630131 4.600547 2.634532 14 H 6.899042 6.201617 4.888637 4.917404 3.739575 15 H 4.806873 4.390315 2.461496 3.008018 3.056022 16 H 5.007226 4.812060 3.218106 2.705412 2.427098 17 Br 6.814819 5.655793 4.791619 5.598234 4.333886 18 Cl 6.869909 6.485915 5.648754 4.766791 3.349490 11 12 13 14 15 11 H 0.000000 12 C 2.719455 0.000000 13 H 2.742905 1.079548 0.000000 14 H 3.778159 1.080211 1.785968 0.000000 15 H 2.588139 2.141873 3.050684 2.621666 0.000000 16 H 3.048438 2.096844 2.691202 2.379489 1.754384 17 Br 3.287038 2.134159 2.563489 2.554868 3.020378 18 Cl 4.565425 2.964693 2.700433 2.847296 4.225262 16 17 18 16 H 0.000000 17 Br 3.959978 0.000000 18 Cl 2.703245 5.018333 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9291513 0.6482290 0.3984199 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 542.5792116849 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 542.5514901423 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.770160 0.102394 0.795150 2 C 2 1.9255 1.100 1.726473 -0.579955 -0.181223 3 C 3 1.9255 1.100 2.873056 -1.318176 0.510422 4 C 4 1.9255 1.100 3.779497 -2.059782 -0.471669 5 H 5 1.4430 1.100 4.247546 -1.366824 -1.176296 6 H 6 1.4430 1.100 4.576490 -2.597704 0.046926 7 H 7 1.4430 1.100 3.208440 -2.788294 -1.054015 8 H 8 1.4430 1.100 2.452634 -2.032330 1.226938 9 H 9 1.4430 1.100 3.465730 -0.608271 1.097805 10 H 10 1.4430 1.100 2.128380 0.170093 -0.870011 11 H 11 1.4430 1.100 1.164421 -1.295442 -0.792196 12 C 12 1.9255 1.100 -0.489252 0.644839 0.154435 13 H 13 1.4430 1.100 -0.382273 0.968455 -0.869895 14 H 14 1.4430 1.100 -1.020644 1.374381 0.747940 15 H 15 1.4430 1.100 0.500945 -0.580858 1.605226 16 H 16 1.4430 1.100 1.266274 0.958964 1.257256 17 Br 17 2.0945 1.100 -2.007031 -0.840413 -0.057714 18 Cl 18 1.9735 1.100 0.934983 3.223183 -0.181873 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.14D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000290 -0.000251 -0.000008 Rot= 1.000000 -0.000001 0.000001 -0.000014 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7766643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 921 738. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 114. Iteration 1 A^-1*A deviation from orthogonality is 1.02D-13 for 1012 1003. Error on total polarization charges = 0.03187 SCF Done: E(RB3LYP) = -3231.80971512 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.67469471D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.08D-02 1.01D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.34D-03 9.33D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 9.15D-05 1.65D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.41D-07 1.01D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.29D-09 5.16D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.24D-12 1.70D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.21D-15 5.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004257334 -0.004456005 -0.000295630 2 6 -0.002210430 -0.002201004 -0.000092260 3 6 -0.000497986 0.000219095 -0.000087176 4 6 0.000081023 0.000577495 0.000091166 5 1 -0.000044432 0.000050613 -0.000024284 6 1 0.000046871 0.000118098 0.000018900 7 1 0.000047694 -0.000010411 0.000040995 8 1 0.000079236 0.000011592 0.000056481 9 1 -0.000105367 0.000128772 -0.000077355 10 1 -0.000320444 -0.000092111 0.000014373 11 1 0.000000881 -0.000299371 -0.000048525 12 6 -0.007649103 -0.009539264 0.000305706 13 1 -0.000280711 -0.000295689 0.000211806 14 1 -0.000238217 -0.000524323 0.000071015 15 1 0.000010627 -0.000325505 0.000137235 16 1 -0.000591348 -0.000095472 -0.000308940 17 35 0.012377588 0.007076640 0.001812726 18 17 0.003551450 0.009656850 -0.001826233 ------------------------------------------------------------------- Cartesian Forces: Max 0.012377588 RMS 0.003088900 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 3.22789 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766555 0.098596 0.794907 2 6 0 1.724557 -0.581865 -0.181306 3 6 0 2.872613 -1.317989 0.510344 4 6 0 3.779563 -2.059277 -0.471588 5 1 0 4.247073 -1.366292 -1.176547 6 1 0 4.576977 -2.596467 0.047126 7 1 0 3.208939 -2.788409 -1.053589 8 1 0 2.453443 -2.032213 1.227526 9 1 0 3.464628 -0.606935 1.097000 10 1 0 2.125082 0.169108 -0.869900 11 1 0 1.164364 -1.298529 -0.792660 12 6 0 -0.495582 0.636955 0.154714 13 1 0 -0.385045 0.965588 -0.867862 14 1 0 -1.023030 1.369223 0.748724 15 1 0 0.500890 -0.584222 1.606550 16 1 0 1.260436 0.957877 1.254313 17 35 0 -2.005451 -0.839533 -0.057483 18 17 0 0.936023 3.226012 -0.182408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527674 0.000000 3 C 2.554050 1.529148 0.000000 4 C 3.916458 2.547559 1.528482 0.000000 5 H 4.259875 2.822927 2.176482 1.093508 0.000000 6 H 4.726718 3.499587 2.180352 1.092478 1.766223 7 H 4.209154 2.798768 2.172817 1.093604 1.765009 8 H 2.751926 2.149323 1.095522 2.155531 3.072478 9 H 2.805108 2.159293 1.095557 2.160775 2.521480 10 H 2.149919 1.094780 2.162253 2.803865 2.637107 11 H 2.151878 1.095981 2.148560 2.742460 3.107258 12 C 1.514156 2.554887 3.910629 5.093013 5.317709 13 H 2.200604 2.704882 4.210287 5.162441 5.195139 14 H 2.195277 3.495845 4.738562 6.025667 6.242090 15 H 1.093427 2.166517 2.713881 4.152606 4.731928 16 H 1.092398 2.155741 2.886550 4.292779 4.497871 17 Br 3.048061 3.740946 4.934253 5.926689 6.373682 18 Cl 3.280944 3.888665 4.987809 6.008629 5.748097 6 7 8 9 10 6 H 0.000000 7 H 1.766336 0.000000 8 H 2.494218 2.519145 0.000000 9 H 2.509541 3.073961 1.752412 0.000000 10 H 3.808036 3.155217 3.058240 2.503063 0.000000 11 H 3.746440 2.543248 2.506225 3.056195 1.755820 12 C 6.016432 5.188120 4.119725 4.256575 2.852472 13 H 6.176334 5.200356 4.629738 4.599293 2.633462 14 H 6.897754 6.200306 4.887216 4.915848 3.737757 15 H 4.805770 4.389568 2.460244 3.007307 3.055865 16 H 5.009003 4.812248 3.219413 2.707738 2.425294 17 Br 6.813671 5.655104 4.791187 5.595417 4.328820 18 Cl 6.870990 6.488325 5.651496 4.766782 3.351293 11 12 13 14 15 11 H 0.000000 12 C 2.720117 0.000000 13 H 2.744549 1.079759 0.000000 14 H 3.778552 1.080400 1.784179 0.000000 15 H 2.589718 2.142909 3.051148 2.621859 0.000000 16 H 3.048064 2.096595 2.685385 2.374667 1.754721 17 Br 3.286166 2.122439 2.557517 2.548279 3.019261 18 Cl 4.571216 2.977643 2.706397 2.855269 4.231736 16 17 18 16 H 0.000000 17 Br 3.951899 0.000000 18 Cl 2.704413 5.019614 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9285554 0.6486851 0.3984761 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 542.8520751306 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 542.8243593293 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.766555 0.098596 0.794907 2 C 2 1.9255 1.100 1.724557 -0.581865 -0.181306 3 C 3 1.9255 1.100 2.872613 -1.317989 0.510344 4 C 4 1.9255 1.100 3.779563 -2.059277 -0.471588 5 H 5 1.4430 1.100 4.247073 -1.366292 -1.176547 6 H 6 1.4430 1.100 4.576977 -2.596467 0.047126 7 H 7 1.4430 1.100 3.208939 -2.788409 -1.053589 8 H 8 1.4430 1.100 2.453443 -2.032213 1.227526 9 H 9 1.4430 1.100 3.464628 -0.606935 1.097000 10 H 10 1.4430 1.100 2.125082 0.169108 -0.869900 11 H 11 1.4430 1.100 1.164364 -1.298529 -0.792660 12 C 12 1.9255 1.100 -0.495582 0.636955 0.154714 13 H 13 1.4430 1.100 -0.385045 0.965588 -0.867862 14 H 14 1.4430 1.100 -1.023030 1.369223 0.748724 15 H 15 1.4430 1.100 0.500890 -0.584222 1.606550 16 H 16 1.4430 1.100 1.260436 0.957877 1.254313 17 Br 17 2.0945 1.100 -2.005451 -0.839533 -0.057483 18 Cl 18 1.9735 1.100 0.936023 3.226012 -0.182408 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.14D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000297 -0.000254 -0.000006 Rot= 1.000000 -0.000002 0.000001 -0.000014 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7747347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 641 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-14 for 1024 999. Error on total polarization charges = 0.03186 SCF Done: E(RB3LYP) = -3231.81015111 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.67216043D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.03D-02 9.62D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.32D-03 9.72D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 9.10D-05 1.64D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.47D-07 1.02D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.31D-09 5.05D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.25D-12 1.65D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.22D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004123274 -0.004371781 -0.000262302 2 6 -0.002247632 -0.002243286 -0.000102293 3 6 -0.000531721 0.000213940 -0.000094147 4 6 0.000071647 0.000596303 0.000096035 5 1 -0.000048145 0.000053183 -0.000024734 6 1 0.000048179 0.000123728 0.000019991 7 1 0.000049909 -0.000011883 0.000042510 8 1 0.000079088 0.000011931 0.000057852 9 1 -0.000110402 0.000131575 -0.000080226 10 1 -0.000324086 -0.000101023 0.000007748 11 1 -0.000010904 -0.000302120 -0.000040873 12 6 -0.007051631 -0.008759718 0.000333604 13 1 -0.000263725 -0.000271780 0.000202758 14 1 -0.000224105 -0.000493232 0.000076795 15 1 -0.000020043 -0.000327167 0.000117282 16 1 -0.000553207 -0.000124548 -0.000268885 17 35 0.011764262 0.006356465 0.001720663 18 17 0.003495792 0.009519412 -0.001801777 ------------------------------------------------------------------- Cartesian Forces: Max 0.011764262 RMS 0.002927155 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 = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 3.32011 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762860 0.094648 0.794683 2 6 0 1.722489 -0.583932 -0.181403 3 6 0 2.872112 -1.317798 0.510254 4 6 0 3.779624 -2.058724 -0.471499 5 1 0 4.246528 -1.365698 -1.176819 6 1 0 4.577511 -2.595091 0.047349 7 1 0 3.209493 -2.788548 -1.053119 8 1 0 2.454300 -2.032086 1.228165 9 1 0 3.463403 -0.605487 1.096115 10 1 0 2.121543 0.167962 -0.869858 11 1 0 1.164170 -1.301836 -0.793063 12 6 0 -0.501748 0.629309 0.155036 13 1 0 -0.387791 0.962821 -0.865797 14 1 0 -1.025400 1.364097 0.749621 15 1 0 0.500503 -0.587806 1.607736 16 1 0 1.254667 0.956404 1.251630 17 35 0 -2.003862 -0.838702 -0.057252 18 17 0 0.937109 3.228973 -0.182968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527777 0.000000 3 C 2.554378 1.529242 0.000000 4 C 3.916770 2.547738 1.528525 0.000000 5 H 4.260913 2.823612 2.176587 1.093509 0.000000 6 H 4.727025 3.499748 2.180400 1.092482 1.766224 7 H 4.208706 2.798464 2.172802 1.093607 1.765006 8 H 2.751703 2.149320 1.095523 2.155469 3.072475 9 H 2.806062 2.159468 1.095557 2.160858 2.521396 10 H 2.149906 1.094788 2.162301 2.804648 2.638541 11 H 2.152244 1.096007 2.148477 2.741693 3.106811 12 C 1.514677 2.555851 3.911564 5.093938 5.319776 13 H 2.198845 2.704464 4.209716 5.162611 5.195734 14 H 2.193492 3.494641 4.737136 6.024540 6.241489 15 H 1.093448 2.166630 2.713279 4.152041 4.731973 16 H 1.092383 2.155245 2.887518 4.293667 4.498973 17 Br 3.041658 3.737113 4.932212 5.925265 6.371698 18 Cl 3.287881 3.892951 4.989781 6.010230 5.748999 6 7 8 9 10 6 H 0.000000 7 H 1.766332 0.000000 8 H 2.493857 2.519287 0.000000 9 H 2.509915 3.073994 1.752402 0.000000 10 H 3.808873 3.155658 3.058209 2.502771 0.000000 11 H 3.745624 2.541907 2.506603 3.056202 1.755781 12 C 6.017244 5.187938 4.119811 4.258260 2.853928 13 H 6.176310 5.200800 4.629430 4.597868 2.632219 14 H 6.896446 6.199085 4.885834 4.914130 3.735867 15 H 4.804789 4.388855 2.459134 3.006800 3.055721 16 H 5.010459 4.812264 3.220364 2.709650 2.423598 17 Br 6.812511 5.654443 4.790790 5.592462 4.323503 18 Cl 6.872066 6.490874 5.654370 4.766686 3.353280 11 12 13 14 15 11 H 0.000000 12 C 2.720936 0.000000 13 H 2.746369 1.079962 0.000000 14 H 3.779059 1.080582 1.782455 0.000000 15 H 2.591164 2.143878 3.051537 2.621958 0.000000 16 H 3.047722 2.096308 2.679778 2.370007 1.755038 17 Br 3.285170 2.111035 2.551650 2.541802 3.017777 18 Cl 4.577335 2.990453 2.712390 2.863377 4.238519 16 17 18 16 H 0.000000 17 Br 3.943805 0.000000 18 Cl 2.706193 5.021065 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9279063 0.6491440 0.3985237 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 543.1217492314 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 543.0940394214 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.762860 0.094648 0.794683 2 C 2 1.9255 1.100 1.722489 -0.583932 -0.181403 3 C 3 1.9255 1.100 2.872112 -1.317798 0.510254 4 C 4 1.9255 1.100 3.779624 -2.058724 -0.471499 5 H 5 1.4430 1.100 4.246528 -1.365698 -1.176819 6 H 6 1.4430 1.100 4.577511 -2.595091 0.047349 7 H 7 1.4430 1.100 3.209493 -2.788548 -1.053119 8 H 8 1.4430 1.100 2.454300 -2.032086 1.228165 9 H 9 1.4430 1.100 3.463403 -0.605487 1.096115 10 H 10 1.4430 1.100 2.121543 0.167962 -0.869858 11 H 11 1.4430 1.100 1.164170 -1.301836 -0.793063 12 C 12 1.9255 1.100 -0.501748 0.629309 0.155036 13 H 13 1.4430 1.100 -0.387791 0.962821 -0.865797 14 H 14 1.4430 1.100 -1.025400 1.364097 0.749621 15 H 15 1.4430 1.100 0.500503 -0.587806 1.607736 16 H 16 1.4430 1.100 1.254667 0.956404 1.251630 17 Br 17 2.0945 1.100 -2.003862 -0.838702 -0.057252 18 Cl 18 1.9735 1.100 0.937109 3.228973 -0.182968 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000305 -0.000256 -0.000003 Rot= 1.000000 -0.000002 0.000001 -0.000014 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7708827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 931 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-14 for 1004 995. Error on total polarization charges = 0.03184 SCF Done: E(RB3LYP) = -3231.81056144 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.66955202D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.99D-02 9.14D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.31D-03 1.00D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 9.05D-05 1.63D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.53D-07 1.03D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.33D-09 4.92D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.25D-12 1.67D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.20D-15 5.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003962272 -0.004267647 -0.000222119 2 6 -0.002277818 -0.002281557 -0.000111554 3 6 -0.000564863 0.000206354 -0.000101706 4 6 0.000062150 0.000614024 0.000100419 5 1 -0.000052051 0.000055749 -0.000025238 6 1 0.000049588 0.000129428 0.000020974 7 1 0.000052227 -0.000013524 0.000044019 8 1 0.000078668 0.000012143 0.000059000 9 1 -0.000115357 0.000133926 -0.000082975 10 1 -0.000326902 -0.000110374 0.000000451 11 1 -0.000023558 -0.000304289 -0.000032136 12 6 -0.006423762 -0.007941273 0.000364667 13 1 -0.000244139 -0.000244187 0.000193416 14 1 -0.000208203 -0.000458267 0.000083262 15 1 -0.000049899 -0.000328005 0.000097315 16 1 -0.000510997 -0.000152960 -0.000227064 17 35 0.011079351 0.005582621 0.001612605 18 17 0.003437836 0.009367838 -0.001773337 ------------------------------------------------------------------- Cartesian Forces: Max 0.011079351 RMS 0.002755450 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 = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 3.41234 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759079 0.090537 0.794486 2 6 0 1.720252 -0.586178 -0.181516 3 6 0 2.871544 -1.317601 0.510150 4 6 0 3.779680 -2.058115 -0.471398 5 1 0 4.245899 -1.365034 -1.177117 6 1 0 4.578099 -2.593554 0.047600 7 1 0 3.210113 -2.788718 -1.052600 8 1 0 2.455209 -2.031950 1.228860 9 1 0 3.462038 -0.603912 1.095139 10 1 0 2.117732 0.166625 -0.869903 11 1 0 1.163811 -1.305394 -0.793387 12 6 0 -0.507717 0.621947 0.155413 13 1 0 -0.390487 0.960200 -0.863695 14 1 0 -1.027737 1.359035 0.750654 15 1 0 0.499750 -0.591639 1.608770 16 1 0 1.249009 0.954501 1.249253 17 35 0 -2.002270 -0.837932 -0.057021 18 17 0 0.938252 3.232086 -0.183557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527867 0.000000 3 C 2.554645 1.529332 0.000000 4 C 3.917040 2.547916 1.528564 0.000000 5 H 4.261904 2.824311 2.176688 1.093509 0.000000 6 H 4.727271 3.499905 2.180444 1.092486 1.766224 7 H 4.208254 2.798152 2.172787 1.093609 1.765003 8 H 2.751452 2.149321 1.095524 2.155409 3.072471 9 H 2.806891 2.159625 1.095557 2.160935 2.521288 10 H 2.149865 1.094796 2.162339 2.805414 2.639973 11 H 2.152620 1.096031 2.148421 2.740992 3.106457 12 C 1.515119 2.556743 3.912428 5.094841 5.321710 13 H 2.197130 2.704048 4.209119 5.162792 5.196251 14 H 2.191739 3.493456 4.735675 6.023420 6.240841 15 H 1.093468 2.166744 2.712820 4.151577 4.732118 16 H 1.092373 2.154730 2.888138 4.294274 4.499874 17 Br 3.035155 3.733102 4.930095 5.923808 6.369621 18 Cl 3.295149 3.897520 4.991843 6.011888 5.749887 6 7 8 9 10 6 H 0.000000 7 H 1.766327 0.000000 8 H 2.493479 2.519452 0.000000 9 H 2.510299 3.074024 1.752392 0.000000 10 H 3.809699 3.156062 3.058174 2.502454 0.000000 11 H 3.744860 2.540629 2.507005 3.056215 1.755751 12 C 6.018022 5.187889 4.119999 4.259668 2.855096 13 H 6.176283 5.201384 4.629226 4.596240 2.630772 14 H 6.895117 6.197980 4.884503 4.912220 3.733901 15 H 4.803940 4.388179 2.458180 3.006512 3.055593 16 H 5.011537 4.812083 3.220904 2.711070 2.422034 17 Br 6.811344 5.653820 4.790437 5.589356 4.317908 18 Cl 6.873136 6.493587 5.657398 4.766491 3.355487 11 12 13 14 15 11 H 0.000000 12 C 2.721924 0.000000 13 H 2.748400 1.080156 0.000000 14 H 3.779699 1.080755 1.780808 0.000000 15 H 2.592447 2.144768 3.051853 2.621966 0.000000 16 H 3.047419 2.095988 2.674421 2.365548 1.755332 17 Br 3.284025 2.100015 2.545947 2.535492 3.015895 18 Cl 4.583829 3.003090 2.718382 2.871616 4.245655 16 17 18 16 H 0.000000 17 Br 3.935731 0.000000 18 Cl 2.708672 5.022721 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9271952 0.6496039 0.3985604 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 543.3856611760 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 543.3579576497 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.759079 0.090537 0.794486 2 C 2 1.9255 1.100 1.720252 -0.586178 -0.181516 3 C 3 1.9255 1.100 2.871544 -1.317601 0.510150 4 C 4 1.9255 1.100 3.779680 -2.058115 -0.471398 5 H 5 1.4430 1.100 4.245899 -1.365034 -1.177117 6 H 6 1.4430 1.100 4.578099 -2.593554 0.047600 7 H 7 1.4430 1.100 3.210113 -2.788718 -1.052600 8 H 8 1.4430 1.100 2.455209 -2.031950 1.228860 9 H 9 1.4430 1.100 3.462038 -0.603912 1.095139 10 H 10 1.4430 1.100 2.117732 0.166625 -0.869903 11 H 11 1.4430 1.100 1.163811 -1.305394 -0.793387 12 C 12 1.9255 1.100 -0.507717 0.621947 0.155413 13 H 13 1.4430 1.100 -0.390487 0.960200 -0.863695 14 H 14 1.4430 1.100 -1.027737 1.359035 0.750654 15 H 15 1.4430 1.100 0.499750 -0.591639 1.608770 16 H 16 1.4430 1.100 1.249009 0.954501 1.249253 17 Br 17 2.0945 1.100 -2.002270 -0.837932 -0.057021 18 Cl 18 1.9735 1.100 0.938252 3.232086 -0.183557 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000313 -0.000257 0.000001 Rot= 1.000000 -0.000003 0.000001 -0.000013 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7670403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 917 335. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-14 for 1001 993. Error on total polarization charges = 0.03183 SCF Done: E(RB3LYP) = -3231.81094516 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.66686136D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.95D-02 8.70D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.30D-03 1.02D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 9.00D-05 1.62D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.57D-07 1.03D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.35D-09 4.78D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.25D-12 1.69D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.18D-15 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003774576 -0.004142823 -0.000175229 2 6 -0.002299857 -0.002314865 -0.000119710 3 6 -0.000596762 0.000196023 -0.000109836 4 6 0.000052794 0.000630243 0.000104067 5 1 -0.000056132 0.000058269 -0.000025821 6 1 0.000051121 0.000135153 0.000021802 7 1 0.000054651 -0.000015352 0.000045509 8 1 0.000077968 0.000012192 0.000059870 9 1 -0.000120141 0.000135710 -0.000085546 10 1 -0.000328747 -0.000120098 -0.000007481 11 1 -0.000036977 -0.000305807 -0.000022307 12 6 -0.005775233 -0.007094619 0.000399558 13 1 -0.000222365 -0.000213540 0.000183955 14 1 -0.000190616 -0.000420478 0.000089850 15 1 -0.000078281 -0.000327759 0.000077687 16 1 -0.000464996 -0.000179886 -0.000184052 17 35 0.010329983 0.004765559 0.001488542 18 17 0.003378166 0.009202078 -0.001740858 ------------------------------------------------------------------- Cartesian Forces: Max 0.010329983 RMS 0.002576881 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 = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 3.50456 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755221 0.086256 0.794328 2 6 0 1.717827 -0.588626 -0.181645 3 6 0 2.870901 -1.317402 0.510030 4 6 0 3.779730 -2.057445 -0.471287 5 1 0 4.245171 -1.364287 -1.177446 6 1 0 4.578752 -2.591828 0.047878 7 1 0 3.210811 -2.788925 -1.052023 8 1 0 2.456176 -2.031805 1.229619 9 1 0 3.460511 -0.602199 1.094058 10 1 0 2.113614 0.165063 -0.870055 11 1 0 1.163251 -1.309238 -0.793605 12 6 0 -0.513451 0.614927 0.155857 13 1 0 -0.393105 0.957776 -0.861546 14 1 0 -1.030020 1.354074 0.751846 15 1 0 0.498599 -0.595746 1.609637 16 1 0 1.243512 0.952122 1.247232 17 35 0 -2.000681 -0.837237 -0.056794 18 17 0 0.939459 3.235373 -0.184178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527939 0.000000 3 C 2.554835 1.529415 0.000000 4 C 3.917256 2.548091 1.528600 0.000000 5 H 4.262830 2.825020 2.176784 1.093509 0.000000 6 H 4.727442 3.500056 2.180481 1.092490 1.766225 7 H 4.207802 2.797834 2.172769 1.093611 1.765000 8 H 2.751165 2.149323 1.095526 2.155350 3.072465 9 H 2.807562 2.159757 1.095557 2.161006 2.521150 10 H 2.149794 1.094807 2.162364 2.806154 2.641388 11 H 2.153004 1.096053 2.148395 2.740377 3.106218 12 C 1.515476 2.557548 3.913205 5.095713 5.323483 13 H 2.195478 2.703639 4.208491 5.162986 5.196670 14 H 2.190035 3.492299 4.734178 6.022310 6.240136 15 H 1.093486 2.166855 2.712516 4.151221 4.732366 16 H 1.092370 2.154197 2.888356 4.294555 4.500529 17 Br 3.028572 3.728901 4.927897 5.922320 6.367442 18 Cl 3.302780 3.902413 4.994012 6.013609 5.750755 6 7 8 9 10 6 H 0.000000 7 H 1.766322 0.000000 8 H 2.493084 2.519641 0.000000 9 H 2.510693 3.074050 1.752381 0.000000 10 H 3.810505 3.156421 3.058137 2.502111 0.000000 11 H 3.744166 2.539440 2.507427 3.056236 1.755732 12 C 6.018760 5.187997 4.120296 4.260751 2.855932 13 H 6.176254 5.202141 4.629144 4.594374 2.629089 14 H 6.893768 6.197018 4.883237 4.910090 3.731856 15 H 4.803236 4.387546 2.457394 3.006458 3.055483 16 H 5.012170 4.811680 3.220975 2.711911 2.420629 17 Br 6.810175 5.653249 4.790138 5.586083 4.312009 18 Cl 6.874196 6.496488 5.660602 4.766188 3.357957 11 12 13 14 15 11 H 0.000000 12 C 2.723090 0.000000 13 H 2.750675 1.080342 0.000000 14 H 3.780488 1.080919 1.779255 0.000000 15 H 2.593532 2.145566 3.052101 2.621885 0.000000 16 H 3.047163 2.095643 2.669362 2.361339 1.755599 17 Br 3.282704 2.089462 2.540473 2.529413 3.013588 18 Cl 4.590748 3.015512 2.724335 2.879978 4.253188 16 17 18 16 H 0.000000 17 Br 3.927732 0.000000 18 Cl 2.711940 5.024620 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9264125 0.6500616 0.3985836 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 543.6406043193 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 543.6129074164 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.755221 0.086256 0.794328 2 C 2 1.9255 1.100 1.717827 -0.588626 -0.181645 3 C 3 1.9255 1.100 2.870901 -1.317402 0.510030 4 C 4 1.9255 1.100 3.779730 -2.057445 -0.471287 5 H 5 1.4430 1.100 4.245171 -1.364287 -1.177446 6 H 6 1.4430 1.100 4.578752 -2.591828 0.047878 7 H 7 1.4430 1.100 3.210811 -2.788925 -1.052023 8 H 8 1.4430 1.100 2.456176 -2.031805 1.229619 9 H 9 1.4430 1.100 3.460511 -0.602199 1.094058 10 H 10 1.4430 1.100 2.113614 0.165063 -0.870055 11 H 11 1.4430 1.100 1.163251 -1.309238 -0.793605 12 C 12 1.9255 1.100 -0.513451 0.614927 0.155857 13 H 13 1.4430 1.100 -0.393105 0.957776 -0.861546 14 H 14 1.4430 1.100 -1.030020 1.354074 0.751846 15 H 15 1.4430 1.100 0.498599 -0.595746 1.609637 16 H 16 1.4430 1.100 1.243512 0.952122 1.247232 17 Br 17 2.0945 1.100 -2.000681 -0.837237 -0.056794 18 Cl 18 1.9735 1.100 0.939459 3.235373 -0.184178 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000320 -0.000258 0.000005 Rot= 1.000000 -0.000003 0.000001 -0.000012 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7689603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 970 202. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.10D-14 for 1018 995. Error on total polarization charges = 0.03182 SCF Done: E(RB3LYP) = -3231.81130182 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.66407666D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.92D-02 9.15D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.29D-03 1.04D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.96D-05 1.61D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.61D-07 1.03D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.36D-09 4.64D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.24D-12 1.70D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.16D-15 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003561373 -0.003996449 -0.000121937 2 6 -0.002312543 -0.002341984 -0.000126323 3 6 -0.000626620 0.000182654 -0.000118473 4 6 0.000043901 0.000644455 0.000106651 5 1 -0.000060362 0.000060689 -0.000026515 6 1 0.000052794 0.000140836 0.000022419 7 1 0.000057179 -0.000017379 0.000046962 8 1 0.000076979 0.000012037 0.000060400 9 1 -0.000124636 0.000136794 -0.000087868 10 1 -0.000329469 -0.000130076 -0.000015956 11 1 -0.000050988 -0.000306582 -0.000011421 12 6 -0.005118162 -0.006234717 0.000438307 13 1 -0.000198968 -0.000180657 0.000174570 14 1 -0.000171539 -0.000379839 0.000096820 15 1 -0.000104400 -0.000326045 0.000058862 16 1 -0.000415933 -0.000204676 -0.000140801 17 35 0.009526956 0.003919535 0.001349052 18 17 0.003317185 0.009021404 -0.001704749 ------------------------------------------------------------------- Cartesian Forces: Max 0.009526956 RMS 0.002395366 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 = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 3.59678 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751305 0.081806 0.794221 2 6 0 1.715196 -0.591300 -0.181790 3 6 0 2.870173 -1.317204 0.509889 4 6 0 3.779776 -2.056705 -0.471165 5 1 0 4.244325 -1.363447 -1.177812 6 1 0 4.579484 -2.589886 0.048187 7 1 0 3.211600 -2.789179 -1.051380 8 1 0 2.457206 -2.031653 1.230444 9 1 0 3.458804 -0.600335 1.092861 10 1 0 2.109160 0.163236 -0.870337 11 1 0 1.162453 -1.313400 -0.793688 12 6 0 -0.518907 0.608313 0.156384 13 1 0 -0.395614 0.955608 -0.859343 14 1 0 -1.032221 1.349264 0.753226 15 1 0 0.497022 -0.600149 1.610324 16 1 0 1.238243 0.949224 1.245624 17 35 0 -1.999106 -0.836633 -0.056573 18 17 0 0.940741 3.238855 -0.184836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527991 0.000000 3 C 2.554932 1.529487 0.000000 4 C 3.917405 2.548262 1.528628 0.000000 5 H 4.263667 2.825733 2.176871 1.093509 0.000000 6 H 4.727521 3.500197 2.180511 1.092493 1.766226 7 H 4.207357 2.797514 2.172750 1.093614 1.764998 8 H 2.750836 2.149327 1.095527 2.155294 3.072457 9 H 2.808034 2.159859 1.095557 2.161068 2.520980 10 H 2.149688 1.094819 2.162376 2.806854 2.642770 11 H 2.153392 1.096071 2.148403 2.739872 3.106122 12 C 1.515746 2.558250 3.913879 5.096549 5.325063 13 H 2.193907 2.703242 4.207830 5.163196 5.196968 14 H 2.188400 3.491181 4.732647 6.021218 6.239363 15 H 1.093502 2.166957 2.712374 4.150979 4.732717 16 H 1.092376 2.153650 2.888113 4.294457 4.500891 17 Br 3.021943 3.724500 4.925617 5.920805 6.365150 18 Cl 3.310800 3.907668 4.996301 6.015401 5.751595 6 7 8 9 10 6 H 0.000000 7 H 1.766316 0.000000 8 H 2.492673 2.519857 0.000000 9 H 2.511091 3.074072 1.752370 0.000000 10 H 3.811281 3.156723 3.058097 2.501745 0.000000 11 H 3.743564 2.538372 2.507865 3.056265 1.755728 12 C 6.019449 5.188287 4.120713 4.261456 2.856394 13 H 6.176223 5.203105 4.629203 4.592233 2.627140 14 H 6.892402 6.196235 4.882053 4.907708 3.729731 15 H 4.802689 4.386965 2.456794 3.006646 3.055393 16 H 5.012289 4.811031 3.220517 2.712077 2.419414 17 Br 6.809017 5.652746 4.789906 5.582635 4.305787 18 Cl 6.875243 6.499607 5.664004 4.765766 3.360736 11 12 13 14 15 11 H 0.000000 12 C 2.724442 0.000000 13 H 2.753231 1.080517 0.000000 14 H 3.781444 1.081074 1.777811 0.000000 15 H 2.594379 2.146260 3.052284 2.621719 0.000000 16 H 3.046966 2.095289 2.664660 2.357433 1.755839 17 Br 3.281173 2.079473 2.535301 2.523646 3.010835 18 Cl 4.598139 3.027665 2.730205 2.888441 4.261154 16 17 18 16 H 0.000000 17 Br 3.919876 0.000000 18 Cl 2.716087 5.026803 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9255488 0.6505131 0.3985900 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 543.8826835939 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 543.8549937042 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.751305 0.081806 0.794221 2 C 2 1.9255 1.100 1.715196 -0.591300 -0.181790 3 C 3 1.9255 1.100 2.870173 -1.317204 0.509889 4 C 4 1.9255 1.100 3.779776 -2.056705 -0.471165 5 H 5 1.4430 1.100 4.244325 -1.363447 -1.177812 6 H 6 1.4430 1.100 4.579484 -2.589886 0.048187 7 H 7 1.4430 1.100 3.211600 -2.789179 -1.051380 8 H 8 1.4430 1.100 2.457206 -2.031653 1.230444 9 H 9 1.4430 1.100 3.458804 -0.600335 1.092861 10 H 10 1.4430 1.100 2.109160 0.163236 -0.870337 11 H 11 1.4430 1.100 1.162453 -1.313400 -0.793688 12 C 12 1.9255 1.100 -0.518907 0.608313 0.156384 13 H 13 1.4430 1.100 -0.395614 0.955608 -0.859343 14 H 14 1.4430 1.100 -1.032221 1.349264 0.753226 15 H 15 1.4430 1.100 0.497022 -0.600149 1.610324 16 H 16 1.4430 1.100 1.238243 0.949224 1.245624 17 Br 17 2.0945 1.100 -1.999106 -0.836633 -0.056573 18 Cl 18 1.9735 1.100 0.940741 3.238855 -0.184836 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000326 -0.000256 0.000011 Rot= 1.000000 -0.000004 0.000001 -0.000012 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7670403. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 432. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 915 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 432. Iteration 1 A^-1*A deviation from orthogonality is 8.97D-15 for 1016 993. Error on total polarization charges = 0.03180 SCF Done: E(RB3LYP) = -3231.81163163 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.66118107D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.88D-02 9.53D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.28D-03 1.05D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.92D-05 1.59D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.63D-07 1.03D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.36D-09 4.52D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.23D-12 1.71D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.15D-15 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003325538 -0.003828419 -0.000063098 2 6 -0.002314709 -0.002361420 -0.000130826 3 6 -0.000653486 0.000166025 -0.000127477 4 6 0.000035847 0.000656067 0.000107770 5 1 -0.000064694 0.000062937 -0.000027355 6 1 0.000054619 0.000146390 0.000022758 7 1 0.000059800 -0.000019613 0.000048350 8 1 0.000075701 0.000011634 0.000060520 9 1 -0.000128699 0.000137030 -0.000089852 10 1 -0.000328919 -0.000140173 -0.000024829 11 1 -0.000065332 -0.000306497 0.000000408 12 6 -0.004467787 -0.005379716 0.000481169 13 1 -0.000174867 -0.000146664 0.000165423 14 1 -0.000151717 -0.000337813 0.000103557 15 1 -0.000127395 -0.000322413 0.000041394 16 1 -0.000364820 -0.000226495 -0.000098487 17 35 0.008685076 0.003063059 0.001195652 18 17 0.003256918 0.008826082 -0.001665079 ------------------------------------------------------------------- Cartesian Forces: Max 0.008826082 RMS 0.002215704 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 = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 3.68899 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747358 0.077197 0.794181 2 6 0 1.712344 -0.594220 -0.181952 3 6 0 2.869353 -1.317012 0.509725 4 6 0 3.779815 -2.055889 -0.471032 5 1 0 4.243344 -1.362503 -1.178223 6 1 0 4.580307 -2.587699 0.048525 7 1 0 3.212495 -2.789490 -1.050663 8 1 0 2.458302 -2.031499 1.231341 9 1 0 3.456898 -0.598313 1.091538 10 1 0 2.104345 0.161105 -0.870778 11 1 0 1.161375 -1.317909 -0.793599 12 6 0 -0.524036 0.602177 0.157011 13 1 0 -0.397983 0.953752 -0.857077 14 1 0 -1.034315 1.344659 0.754817 15 1 0 0.495002 -0.604851 1.610823 16 1 0 1.233276 0.945777 1.244480 17 35 0 -1.997556 -0.836137 -0.056364 18 17 0 0.942107 3.242548 -0.185532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528017 0.000000 3 C 2.554916 1.529547 0.000000 4 C 3.917476 2.548427 1.528649 0.000000 5 H 4.264392 2.826442 2.176945 1.093509 0.000000 6 H 4.727491 3.500327 2.180531 1.092496 1.766228 7 H 4.206928 2.797199 2.172729 1.093616 1.764996 8 H 2.750462 2.149330 1.095529 2.155241 3.072447 9 H 2.808263 2.159922 1.095556 2.161117 2.520774 10 H 2.149545 1.094834 2.162372 2.807501 2.644092 11 H 2.153782 1.096085 2.148451 2.739506 3.106197 12 C 1.515926 2.558839 3.914432 5.097342 5.326418 13 H 2.192443 2.702867 4.207136 5.163426 5.197123 14 H 2.186862 3.490118 4.731087 6.020157 6.238514 15 H 1.093516 2.167044 2.712403 4.150859 4.733169 16 H 1.092391 2.153093 2.887356 4.293932 4.500907 17 Br 3.015320 3.719899 4.923261 5.919271 6.362740 18 Cl 3.319219 3.913319 4.998724 6.017270 5.752399 6 7 8 9 10 6 H 0.000000 7 H 1.766309 0.000000 8 H 2.492251 2.520099 0.000000 9 H 2.511489 3.074088 1.752358 0.000000 10 H 3.812011 3.156955 3.058055 2.501360 0.000000 11 H 3.743078 2.537464 2.508308 3.056302 1.755743 12 C 6.020083 5.188790 4.121259 4.261731 2.856445 13 H 6.176193 5.204314 4.629425 4.589783 2.624904 14 H 6.891028 6.195671 4.880972 4.905050 3.727539 15 H 4.802309 4.386448 2.456395 3.007080 3.055326 16 H 5.011824 4.810116 3.219478 2.711476 2.418427 17 Br 6.807882 5.652331 4.789754 5.579006 4.299227 18 Cl 6.876268 6.502968 5.667623 4.765217 3.363874 11 12 13 14 15 11 H 0.000000 12 C 2.725986 0.000000 13 H 2.756097 1.080680 0.000000 14 H 3.782581 1.081220 1.776494 0.000000 15 H 2.594947 2.146841 3.052408 2.621478 0.000000 16 H 3.046836 2.094946 2.660378 2.353900 1.756048 17 Br 3.279400 2.070154 2.530510 2.518277 3.007632 18 Cl 4.606039 3.039486 2.735946 2.896979 4.269576 16 17 18 16 H 0.000000 17 Br 3.912249 0.000000 18 Cl 2.721189 5.029312 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9245955 0.6509530 0.3985764 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 544.1073910104 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 544.0797085786 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.747358 0.077197 0.794181 2 C 2 1.9255 1.100 1.712344 -0.594220 -0.181952 3 C 3 1.9255 1.100 2.869353 -1.317012 0.509725 4 C 4 1.9255 1.100 3.779815 -2.055889 -0.471032 5 H 5 1.4430 1.100 4.243344 -1.362503 -1.178223 6 H 6 1.4430 1.100 4.580307 -2.587699 0.048525 7 H 7 1.4430 1.100 3.212495 -2.789490 -1.050663 8 H 8 1.4430 1.100 2.458302 -2.031499 1.231341 9 H 9 1.4430 1.100 3.456898 -0.598313 1.091538 10 H 10 1.4430 1.100 2.104345 0.161105 -0.870778 11 H 11 1.4430 1.100 1.161375 -1.317909 -0.793599 12 C 12 1.9255 1.100 -0.524036 0.602177 0.157011 13 H 13 1.4430 1.100 -0.397983 0.953752 -0.857077 14 H 14 1.4430 1.100 -1.034315 1.344659 0.754817 15 H 15 1.4430 1.100 0.495002 -0.604851 1.610823 16 H 16 1.4430 1.100 1.233276 0.945777 1.244480 17 Br 17 2.0945 1.100 -1.997556 -0.836137 -0.056364 18 Cl 18 1.9735 1.100 0.942107 3.242548 -0.185532 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000330 -0.000253 0.000019 Rot= 1.000000 -0.000005 0.000001 -0.000011 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7699212. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 982 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1288 994. Error on total polarization charges = 0.03179 SCF Done: E(RB3LYP) = -3231.81193552 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65815302D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.85D-02 9.77D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.28D-03 1.05D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.88D-05 1.58D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.64D-07 1.03D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.36D-09 4.43D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.22D-12 1.71D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.13D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003071908 -0.003639425 -0.000000151 2 6 -0.002305406 -0.002371559 -0.000132561 3 6 -0.000676315 0.000146060 -0.000136599 4 6 0.000029020 0.000664451 0.000106967 5 1 -0.000069059 0.000064924 -0.000028378 6 1 0.000056590 0.000151699 0.000022750 7 1 0.000062485 -0.000022048 0.000049641 8 1 0.000074146 0.000010936 0.000060168 9 1 -0.000132159 0.000136271 -0.000091391 10 1 -0.000326992 -0.000150258 -0.000033911 11 1 -0.000079655 -0.000305429 0.000012998 12 6 -0.003838693 -0.004550614 0.000527753 13 1 -0.000150755 -0.000112737 0.000156775 14 1 -0.000131960 -0.000295461 0.000109934 15 1 -0.000146413 -0.000316345 0.000025904 16 1 -0.000313024 -0.000244434 -0.000058536 17 35 0.007822846 0.002217828 0.001030755 18 17 0.003197253 0.008616140 -0.001622117 ------------------------------------------------------------------- Cartesian Forces: Max 0.008616140 RMS 0.002042917 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 = 0.09221 NET REACTION COORDINATE UP TO THIS POINT = 3.78120 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743415 0.072453 0.794224 2 6 0 1.709264 -0.597402 -0.182129 3 6 0 2.868433 -1.316831 0.509534 4 6 0 3.779850 -2.054993 -0.470890 5 1 0 4.242208 -1.361447 -1.178690 6 1 0 4.581237 -2.585240 0.048891 7 1 0 3.213509 -2.789870 -1.049866 8 1 0 2.459466 -2.031347 1.232307 9 1 0 3.454779 -0.596133 1.090081 10 1 0 2.099153 0.158631 -0.871404 11 1 0 1.159976 -1.322787 -0.793296 12 6 0 -0.528790 0.596591 0.157757 13 1 0 -0.400179 0.952264 -0.854739 14 1 0 -1.036279 1.340313 0.756642 15 1 0 0.492540 -0.609839 1.611134 16 1 0 1.228695 0.941774 1.243843 17 35 0 -1.996048 -0.835768 -0.056171 18 17 0 0.943565 3.246463 -0.186268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528017 0.000000 3 C 2.554772 1.529591 0.000000 4 C 3.917459 2.548585 1.528658 0.000000 5 H 4.264975 2.827138 2.177004 1.093509 0.000000 6 H 4.727339 3.500443 2.180539 1.092499 1.766229 7 H 4.206534 2.796898 2.172705 1.093617 1.764996 8 H 2.750041 2.149333 1.095531 2.155193 3.072433 9 H 2.808208 2.159941 1.095556 2.161152 2.520530 10 H 2.149365 1.094852 2.162353 2.808075 2.645325 11 H 2.154168 1.096096 2.148541 2.739309 3.106474 12 C 1.516020 2.559302 3.914851 5.098086 5.327516 13 H 2.191108 2.702521 4.206407 5.163680 5.197111 14 H 2.185450 3.489131 4.729509 6.019140 6.237583 15 H 1.093527 2.167109 2.712605 4.150868 4.733713 16 H 1.092415 2.152534 2.886044 4.292938 4.500528 17 Br 3.008770 3.715106 4.920835 5.917728 6.360206 18 Cl 3.328027 3.919389 5.001291 6.019217 5.753154 6 7 8 9 10 6 H 0.000000 7 H 1.766301 0.000000 8 H 2.491823 2.520367 0.000000 9 H 2.511878 3.074096 1.752346 0.000000 10 H 3.812678 3.157102 3.058011 2.500963 0.000000 11 H 3.742739 2.536761 2.508745 3.056347 1.755777 12 C 6.020655 5.189535 4.121941 4.261531 2.856058 13 H 6.176163 5.205803 4.629824 4.587000 2.622364 14 H 6.889657 6.195368 4.880019 4.902103 3.725298 15 H 4.802109 4.386014 2.456215 3.007747 3.055282 16 H 5.010716 4.808924 3.217822 2.710028 2.417702 17 Br 6.806788 5.652028 4.789696 5.575198 4.292331 18 Cl 6.877261 6.506594 5.671472 4.764537 3.367418 11 12 13 14 15 11 H 0.000000 12 C 2.727718 0.000000 13 H 2.759296 1.080829 0.000000 14 H 3.783906 1.081356 1.775318 0.000000 15 H 2.595197 2.147299 3.052481 2.621171 0.000000 16 H 3.046784 2.094633 2.656574 2.350810 1.756226 17 Br 3.277350 2.061616 2.526176 2.513394 3.004001 18 Cl 4.614473 3.050902 2.741505 2.905559 4.278451 16 17 18 16 H 0.000000 17 Br 3.904953 0.000000 18 Cl 2.727290 5.032182 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9235462 0.6513746 0.3985392 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 544.3098854534 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 544.2822109743 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.743415 0.072453 0.794224 2 C 2 1.9255 1.100 1.709264 -0.597402 -0.182129 3 C 3 1.9255 1.100 2.868433 -1.316831 0.509534 4 C 4 1.9255 1.100 3.779850 -2.054993 -0.470890 5 H 5 1.4430 1.100 4.242208 -1.361447 -1.178690 6 H 6 1.4430 1.100 4.581237 -2.585240 0.048891 7 H 7 1.4430 1.100 3.213509 -2.789870 -1.049866 8 H 8 1.4430 1.100 2.459466 -2.031347 1.232307 9 H 9 1.4430 1.100 3.454779 -0.596133 1.090081 10 H 10 1.4430 1.100 2.099153 0.158631 -0.871404 11 H 11 1.4430 1.100 1.159976 -1.322787 -0.793296 12 C 12 1.9255 1.100 -0.528790 0.596591 0.157757 13 H 13 1.4430 1.100 -0.400179 0.952264 -0.854739 14 H 14 1.4430 1.100 -1.036279 1.340313 0.756642 15 H 15 1.4430 1.100 0.492540 -0.609839 1.611134 16 H 16 1.4430 1.100 1.228695 0.941774 1.243843 17 Br 17 2.0945 1.100 -1.996048 -0.835768 -0.056171 18 Cl 18 1.9735 1.100 0.943565 3.246463 -0.186268 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000333 -0.000247 0.000028 Rot= 1.000000 -0.000005 0.000000 -0.000009 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7708827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 930. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 982 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 930. Iteration 1 A^-1*A deviation from orthogonality is 4.99D-15 for 1017 994. Error on total polarization charges = 0.03179 SCF Done: E(RB3LYP) = -3231.81221508 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65496642D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.82D-02 9.90D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.27D-03 1.05D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.85D-05 1.57D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.63D-07 1.02D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.36D-09 4.36D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.21D-12 1.70D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.12D-15 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002806695 -0.003431567 0.000065123 2 6 -0.002284079 -0.002371053 -0.000130740 3 6 -0.000694027 0.000122885 -0.000145490 4 6 0.000023761 0.000669003 0.000103774 5 1 -0.000073368 0.000066556 -0.000029617 6 1 0.000058680 0.000156624 0.000022326 7 1 0.000065182 -0.000024654 0.000050794 8 1 0.000072346 0.000009902 0.000059295 9 1 -0.000134831 0.000134395 -0.000092375 10 1 -0.000323684 -0.000160281 -0.000043018 11 1 -0.000093545 -0.000303292 0.000026115 12 6 -0.003246482 -0.003769516 0.000577423 13 1 -0.000127376 -0.000080141 0.000148847 14 1 -0.000112914 -0.000254203 0.000115729 15 1 -0.000160690 -0.000307342 0.000013042 16 1 -0.000262146 -0.000257709 -0.000022445 17 35 0.006962001 0.001407925 0.000857666 18 17 0.003137867 0.008392467 -0.001576450 ------------------------------------------------------------------- Cartesian Forces: Max 0.008392467 RMS 0.001881934 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 = 0.09221 NET REACTION COORDINATE UP TO THIS POINT = 3.87341 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739524 0.067616 0.794367 2 6 0 1.705958 -0.600848 -0.182314 3 6 0 2.867413 -1.316671 0.509314 4 6 0 3.779882 -2.054017 -0.470743 5 1 0 4.240902 -1.360273 -1.179221 6 1 0 4.582286 -2.582491 0.049278 7 1 0 3.214654 -2.790331 -1.048983 8 1 0 2.460696 -2.031207 1.233340 9 1 0 3.452443 -0.593805 1.088490 10 1 0 2.093587 0.155778 -0.872245 11 1 0 1.158221 -1.328038 -0.792738 12 6 0 -0.533125 0.591617 0.158641 13 1 0 -0.402174 0.951189 -0.852321 14 1 0 -1.038090 1.336281 0.758716 15 1 0 0.489666 -0.615068 1.611272 16 1 0 1.224579 0.937237 1.243731 17 35 0 -1.994598 -0.835540 -0.056001 18 17 0 0.945118 3.250601 -0.187044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527988 0.000000 3 C 2.554490 1.529617 0.000000 4 C 3.917347 2.548735 1.528656 0.000000 5 H 4.265392 2.827807 2.177044 1.093508 0.000000 6 H 4.727055 3.500544 2.180533 1.092502 1.766231 7 H 4.206195 2.796626 2.172680 1.093619 1.764996 8 H 2.749580 2.149333 1.095533 2.155149 3.072415 9 H 2.807832 2.159908 1.095556 2.161167 2.520249 10 H 2.149152 1.094871 2.162317 2.808556 2.646433 11 H 2.154544 1.096102 2.148675 2.739312 3.106981 12 C 1.516034 2.559632 3.915124 5.098778 5.328329 13 H 2.189921 2.702212 4.205644 5.163957 5.196910 14 H 2.184191 3.488238 4.727929 6.018184 6.236566 15 H 1.093536 2.167146 2.712976 4.151010 4.734338 16 H 1.092450 2.151984 2.884159 4.291456 4.499717 17 Br 3.002372 3.710142 4.918355 5.916191 6.357549 18 Cl 3.337188 3.925883 5.004009 6.021240 5.753848 6 7 8 9 10 6 H 0.000000 7 H 1.766294 0.000000 8 H 2.491397 2.520658 0.000000 9 H 2.512246 3.074096 1.752333 0.000000 10 H 3.813259 3.157148 3.057966 2.500569 0.000000 11 H 3.742575 2.536313 2.509159 3.056399 1.755831 12 C 6.021159 5.190548 4.122760 4.260822 2.855223 13 H 6.176133 5.207600 4.630410 4.583866 2.619523 14 H 6.888302 6.195364 4.879216 4.898865 3.723039 15 H 4.802096 4.385692 2.456266 3.008622 3.055262 16 H 5.008932 4.807463 3.215549 2.707687 2.417272 17 Br 6.805757 5.651861 4.789746 5.571226 4.285117 18 Cl 6.878212 6.510498 5.675558 4.763730 3.371410 11 12 13 14 15 11 H 0.000000 12 C 2.729625 0.000000 13 H 2.762836 1.080965 0.000000 14 H 3.785417 1.081482 1.774295 0.000000 15 H 2.595102 2.147633 3.052512 2.620812 0.000000 16 H 3.046814 2.094373 2.653291 2.348223 1.756370 17 Br 3.274997 2.053960 2.522368 2.509078 2.999996 18 Cl 4.623442 3.061845 2.746831 2.914138 4.287747 16 17 18 16 H 0.000000 17 Br 3.898095 0.000000 18 Cl 2.734386 5.035440 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9223983 0.6517704 0.3984756 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 544.4854682752 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 544.4578022867 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.739524 0.067616 0.794367 2 C 2 1.9255 1.100 1.705958 -0.600848 -0.182314 3 C 3 1.9255 1.100 2.867413 -1.316671 0.509314 4 C 4 1.9255 1.100 3.779882 -2.054017 -0.470743 5 H 5 1.4430 1.100 4.240902 -1.360273 -1.179221 6 H 6 1.4430 1.100 4.582286 -2.582491 0.049278 7 H 7 1.4430 1.100 3.214654 -2.790331 -1.048983 8 H 8 1.4430 1.100 2.460696 -2.031207 1.233340 9 H 9 1.4430 1.100 3.452443 -0.593805 1.088490 10 H 10 1.4430 1.100 2.093587 0.155778 -0.872245 11 H 11 1.4430 1.100 1.158221 -1.328038 -0.792738 12 C 12 1.9255 1.100 -0.533125 0.591617 0.158641 13 H 13 1.4430 1.100 -0.402174 0.951189 -0.852321 14 H 14 1.4430 1.100 -1.038090 1.336281 0.758716 15 H 15 1.4430 1.100 0.489666 -0.615068 1.611272 16 H 16 1.4430 1.100 1.224579 0.937237 1.243731 17 Br 17 2.0945 1.100 -1.994598 -0.835540 -0.056001 18 Cl 18 1.9735 1.100 0.945118 3.250601 -0.187044 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000332 -0.000239 0.000038 Rot= 1.000000 -0.000006 -0.000001 -0.000008 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7747347. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 997 60. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 394. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-14 for 1006 998. Error on total polarization charges = 0.03178 SCF Done: E(RB3LYP) = -3231.81247254 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65159166D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.79D-02 9.97D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.26D-03 1.05D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.83D-05 1.57D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.62D-07 1.01D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.35D-09 4.31D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.20D-12 1.69D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.10D-15 5.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002537655 -0.003208664 0.000130425 2 6 -0.002250912 -0.002359360 -0.000124568 3 6 -0.000705603 0.000096874 -0.000153689 4 6 0.000020303 0.000669245 0.000097788 5 1 -0.000077518 0.000067737 -0.000031089 6 1 0.000060835 0.000161009 0.000021423 7 1 0.000067815 -0.000027376 0.000051764 8 1 0.000070369 0.000008509 0.000057899 9 1 -0.000136538 0.000131345 -0.000092712 10 1 -0.000319101 -0.000170329 -0.000052066 11 1 -0.000106576 -0.000300111 0.000039535 12 6 -0.002705992 -0.003057813 0.000629059 13 1 -0.000105232 -0.000049661 0.000141416 14 1 -0.000095267 -0.000215603 0.000120839 15 1 -0.000169709 -0.000295083 0.000003361 16 1 -0.000214229 -0.000266087 0.000008547 17 35 0.006125925 0.000657595 0.000680547 18 17 0.003079088 0.008157774 -0.001528478 ------------------------------------------------------------------- Cartesian Forces: Max 0.008157774 RMS 0.001736974 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 = 0.09221 NET REACTION COORDINATE UP TO THIS POINT = 3.96562 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735734 0.062742 0.794623 2 6 0 1.702442 -0.604550 -0.182501 3 6 0 2.866297 -1.316541 0.509063 4 6 0 3.779912 -2.052963 -0.470595 5 1 0 4.239414 -1.358984 -1.179828 6 1 0 4.583467 -2.579443 0.049678 7 1 0 3.215940 -2.790885 -1.048014 8 1 0 2.461988 -2.031089 1.234428 9 1 0 3.449898 -0.591349 1.086772 10 1 0 2.087667 0.152515 -0.873327 11 1 0 1.156086 -1.333655 -0.791880 12 6 0 -0.537011 0.587293 0.159679 13 1 0 -0.403941 0.950559 -0.849816 14 1 0 -1.039736 1.332597 0.761046 15 1 0 0.486437 -0.620465 1.611271 16 1 0 1.220990 0.932226 1.244134 17 35 0 -1.993225 -0.835465 -0.055858 18 17 0 0.946768 3.254948 -0.187858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527931 0.000000 3 C 2.554068 1.529624 0.000000 4 C 3.917142 2.548878 1.528640 0.000000 5 H 4.265622 2.828437 2.177063 1.093508 0.000000 6 H 4.726640 3.500630 2.180511 1.092504 1.766232 7 H 4.205938 2.796399 2.172654 1.093621 1.764997 8 H 2.749092 2.149328 1.095536 2.155112 3.072393 9 H 2.807111 2.159822 1.095556 2.161161 2.519935 10 H 2.148915 1.094891 2.162265 2.808918 2.647374 11 H 2.154904 1.096103 2.148852 2.739542 3.107741 12 C 1.515977 2.559830 3.915247 5.099414 5.328837 13 H 2.188894 2.701948 4.204848 5.164260 5.196503 14 H 2.183106 3.487458 4.726364 6.017305 6.235465 15 H 1.093542 2.167150 2.713506 4.151288 4.735027 16 H 1.092492 2.151457 2.881722 4.289491 4.498457 17 Br 2.996216 3.705039 4.915844 5.914678 6.354775 18 Cl 3.346638 3.932786 5.006876 6.023335 5.754467 6 7 8 9 10 6 H 0.000000 7 H 1.766286 0.000000 8 H 2.490983 2.520967 0.000000 9 H 2.512580 3.074086 1.752318 0.000000 10 H 3.813731 3.157074 3.057920 2.500199 0.000000 11 H 3.742612 2.536163 2.509526 3.056456 1.755898 12 C 6.021595 5.191844 4.123713 4.259594 2.853956 13 H 6.176102 5.209724 4.631182 4.580385 2.616397 14 H 6.886981 6.195690 4.878580 4.895353 3.720808 15 H 4.802272 4.385511 2.456557 3.009659 3.055267 16 H 5.006475 4.805759 3.212695 2.704455 2.417172 17 Br 6.804812 5.651852 4.789914 5.567116 4.277620 18 Cl 6.879108 6.514684 5.679875 4.762809 3.375887 11 12 13 14 15 11 H 0.000000 12 C 2.731681 0.000000 13 H 2.766708 1.081087 0.000000 14 H 3.787098 1.081597 1.773433 0.000000 15 H 2.594649 2.147847 3.052514 2.620408 0.000000 16 H 3.046930 2.094181 2.650541 2.346179 1.756476 17 Br 3.272320 2.047255 2.519141 2.505387 2.995708 18 Cl 4.632919 3.072258 2.751874 2.922679 4.297394 16 17 18 16 H 0.000000 17 Br 3.891772 0.000000 18 Cl 2.742414 5.039093 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9211540 0.6521327 0.3983832 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 544.6302382033 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 544.6025812774 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.735734 0.062742 0.794623 2 C 2 1.9255 1.100 1.702442 -0.604550 -0.182501 3 C 3 1.9255 1.100 2.866297 -1.316541 0.509063 4 C 4 1.9255 1.100 3.779912 -2.052963 -0.470595 5 H 5 1.4430 1.100 4.239414 -1.358984 -1.179828 6 H 6 1.4430 1.100 4.583467 -2.579443 0.049678 7 H 7 1.4430 1.100 3.215940 -2.790885 -1.048014 8 H 8 1.4430 1.100 2.461988 -2.031089 1.234428 9 H 9 1.4430 1.100 3.449898 -0.591349 1.086772 10 H 10 1.4430 1.100 2.087667 0.152515 -0.873327 11 H 11 1.4430 1.100 1.156086 -1.333655 -0.791880 12 C 12 1.9255 1.100 -0.537011 0.587293 0.159679 13 H 13 1.4430 1.100 -0.403941 0.950559 -0.849816 14 H 14 1.4430 1.100 -1.039736 1.332597 0.761046 15 H 15 1.4430 1.100 0.486437 -0.620465 1.611271 16 H 16 1.4430 1.100 1.220990 0.932226 1.244134 17 Br 17 2.0945 1.100 -1.993225 -0.835465 -0.055858 18 Cl 18 1.9735 1.100 0.946768 3.254948 -0.187858 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000328 -0.000228 0.000049 Rot= 1.000000 -0.000006 -0.000001 -0.000006 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7747347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 790 504. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 6.03D-15 for 1018 996. Error on total polarization charges = 0.03177 SCF Done: E(RB3LYP) = -3231.81271049 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.64799641D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.77D-02 1.00D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.25D-03 1.05D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.80D-05 1.56D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.60D-07 9.87D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.34D-09 4.27D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.18D-12 1.67D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.09D-15 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002273590 -0.002976572 0.000193218 2 6 -0.002207063 -0.002337219 -0.000113395 3 6 -0.000710236 0.000068659 -0.000160638 4 6 0.000018696 0.000664923 0.000088756 5 1 -0.000081403 0.000068395 -0.000032796 6 1 0.000062979 0.000164694 0.000019999 7 1 0.000070276 -0.000030132 0.000052508 8 1 0.000068333 0.000006766 0.000056042 9 1 -0.000137137 0.000127171 -0.000092361 10 1 -0.000313404 -0.000180480 -0.000061069 11 1 -0.000118385 -0.000296094 0.000053105 12 6 -0.002228968 -0.002432688 0.000680563 13 1 -0.000085467 -0.000022833 0.000135467 14 1 -0.000079689 -0.000181202 0.000125270 15 1 -0.000173441 -0.000279679 -0.000002893 16 1 -0.000170189 -0.000268652 0.000033537 17 35 0.005337237 -0.000011784 0.000503818 18 17 0.003021453 0.007916728 -0.001479132 ------------------------------------------------------------------- Cartesian Forces: Max 0.007916728 RMS 0.001610808 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 = 0.09220 NET REACTION COORDINATE UP TO THIS POINT = 4.05782 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732095 0.057895 0.795000 2 6 0 1.698742 -0.608488 -0.182678 3 6 0 2.865094 -1.316450 0.508783 4 6 0 3.779944 -2.051840 -0.470455 5 1 0 4.237740 -1.357586 -1.180519 6 1 0 4.584784 -2.576100 0.050076 7 1 0 3.217366 -2.791539 -1.046962 8 1 0 2.463337 -2.031004 1.235562 9 1 0 3.447165 -0.588797 1.084940 10 1 0 2.081429 0.148819 -0.874675 11 1 0 1.153563 -1.339614 -0.790684 12 6 0 -0.540441 0.583621 0.160881 13 1 0 -0.405476 0.950375 -0.847218 14 1 0 -1.041216 1.329271 0.763634 15 1 0 0.482942 -0.625929 1.611180 16 1 0 1.217968 0.926844 1.245003 17 35 0 -1.991943 -0.835544 -0.055750 18 17 0 0.948508 3.259484 -0.188704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527850 0.000000 3 C 2.553513 1.529610 0.000000 4 C 3.916852 2.549015 1.528611 0.000000 5 H 4.265654 2.829019 2.177060 1.093507 0.000000 6 H 4.726103 3.500701 2.180473 1.092506 1.766233 7 H 4.205790 2.796233 2.172631 1.093622 1.764999 8 H 2.748597 2.149316 1.095538 2.155082 3.072368 9 H 2.806043 2.159682 1.095556 2.161131 2.519593 10 H 2.148670 1.094908 2.162198 2.809136 2.648108 11 H 2.155240 1.096100 2.149067 2.740016 3.108769 12 C 1.515864 2.559901 3.915223 5.099996 5.329038 13 H 2.188029 2.701740 4.204030 5.164589 5.195886 14 H 2.182204 3.486802 4.724833 6.016516 6.234285 15 H 1.093546 2.167118 2.714176 4.151704 4.735760 16 H 1.092541 2.150967 2.878787 4.287081 4.496754 17 Br 2.990384 3.699840 4.913326 5.913208 6.351896 18 Cl 3.356289 3.940063 5.009887 6.025493 5.755005 6 7 8 9 10 6 H 0.000000 7 H 1.766277 0.000000 8 H 2.490591 2.521287 0.000000 9 H 2.512866 3.074067 1.752303 0.000000 10 H 3.814071 3.156856 3.057872 2.499881 0.000000 11 H 3.742867 2.536346 2.509820 3.056517 1.755967 12 C 6.021963 5.193429 4.124788 4.257868 2.852302 13 H 6.176071 5.212179 4.632135 4.576584 2.613033 14 H 6.885707 6.196358 4.878120 4.891603 3.718660 15 H 4.802637 4.385506 2.457089 3.010801 3.055302 16 H 5.003390 4.803859 3.209344 2.700389 2.417420 17 Br 6.803974 5.652019 4.790211 5.562908 4.269890 18 Cl 6.879939 6.519141 5.684408 4.761798 3.380873 11 12 13 14 15 11 H 0.000000 12 C 2.733854 0.000000 13 H 2.770893 1.081197 0.000000 14 H 3.788919 1.081703 1.772730 0.000000 15 H 2.593844 2.147950 3.052498 2.619962 0.000000 16 H 3.047129 2.094068 2.648303 2.344691 1.756546 17 Br 3.269315 2.041523 2.516507 2.502338 2.991262 18 Cl 4.642857 3.082113 2.756610 2.931155 4.307292 16 17 18 16 H 0.000000 17 Br 3.886064 0.000000 18 Cl 2.751242 5.043132 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9198203 0.6524543 0.3982608 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 544.7417891552 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 544.7141418900 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.732095 0.057895 0.795000 2 C 2 1.9255 1.100 1.698742 -0.608488 -0.182678 3 C 3 1.9255 1.100 2.865094 -1.316450 0.508783 4 C 4 1.9255 1.100 3.779944 -2.051840 -0.470455 5 H 5 1.4430 1.100 4.237740 -1.357586 -1.180519 6 H 6 1.4430 1.100 4.584784 -2.576100 0.050076 7 H 7 1.4430 1.100 3.217366 -2.791539 -1.046962 8 H 8 1.4430 1.100 2.463337 -2.031004 1.235562 9 H 9 1.4430 1.100 3.447165 -0.588797 1.084940 10 H 10 1.4430 1.100 2.081429 0.148819 -0.874675 11 H 11 1.4430 1.100 1.153563 -1.339614 -0.790684 12 C 12 1.9255 1.100 -0.540441 0.583621 0.160881 13 H 13 1.4430 1.100 -0.405476 0.950375 -0.847218 14 H 14 1.4430 1.100 -1.041216 1.329271 0.763634 15 H 15 1.4430 1.100 0.482942 -0.625929 1.611180 16 H 16 1.4430 1.100 1.217968 0.926844 1.245003 17 Br 17 2.0945 1.100 -1.991943 -0.835544 -0.055750 18 Cl 18 1.9735 1.100 0.948508 3.259484 -0.188704 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000321 -0.000215 0.000060 Rot= 1.000000 -0.000006 -0.000002 -0.000005 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7776300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 922 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 5.90D-15 for 1020 998. Error on total polarization charges = 0.03177 SCF Done: E(RB3LYP) = -3231.81293173 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.64414795D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.75D-02 1.00D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.24D-03 1.04D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.78D-05 1.56D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.56D-07 9.63D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.33D-09 4.23D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.16D-12 1.65D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.08D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002021860 -0.002741045 0.000250968 2 6 -0.002154732 -0.002307008 -0.000097141 3 6 -0.000707519 0.000039075 -0.000165751 4 6 0.000018766 0.000656090 0.000076671 5 1 -0.000084935 0.000068490 -0.000034712 6 1 0.000065024 0.000167541 0.000018037 7 1 0.000072441 -0.000032822 0.000052990 8 1 0.000066410 0.000004718 0.000053870 9 1 -0.000136563 0.000122053 -0.000091363 10 1 -0.000306667 -0.000190621 -0.000070020 11 1 -0.000128707 -0.000291631 0.000066716 12 6 -0.001822676 -0.001905092 0.000731043 13 1 -0.000068682 -0.000000198 0.000130741 14 1 -0.000066656 -0.000152079 0.000129139 15 1 -0.000172083 -0.000261295 -0.000005554 16 1 -0.000131232 -0.000265672 0.000051247 17 35 0.004614300 -0.000585687 0.000332027 18 17 0.002965371 0.007675184 -0.001428909 ------------------------------------------------------------------- Cartesian Forces: Max 0.007675184 RMS 0.001504189 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 = 0.09221 NET REACTION COORDINATE UP TO THIS POINT = 4.15003 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728650 0.053144 0.795500 2 6 0 1.694890 -0.612635 -0.182833 3 6 0 2.863822 -1.316407 0.508476 4 6 0 3.779978 -2.050659 -0.470329 5 1 0 4.235883 -1.356093 -1.181303 6 1 0 4.586238 -2.572483 0.050457 7 1 0 3.218929 -2.792298 -1.045834 8 1 0 2.464737 -2.030963 1.236727 9 1 0 3.444274 -0.586184 1.083014 10 1 0 2.074925 0.144674 -0.876309 11 1 0 1.150660 -1.345885 -0.789116 12 6 0 -0.543432 0.580566 0.162253 13 1 0 -0.406793 0.950615 -0.844520 14 1 0 -1.042544 1.326282 0.766474 15 1 0 0.479289 -0.631340 1.611066 16 1 0 1.215522 0.921222 1.246235 17 35 0 -1.990763 -0.835774 -0.055681 18 17 0 0.950332 3.264179 -0.189576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527749 0.000000 3 C 2.552844 1.529577 0.000000 4 C 3.916493 2.549149 1.528570 0.000000 5 H 4.265488 2.829544 2.177035 1.093506 0.000000 6 H 4.725462 3.500760 2.180419 1.092507 1.766234 7 H 4.205775 2.796139 2.172610 1.093623 1.765002 8 H 2.748123 2.149295 1.095540 2.155060 3.072340 9 H 2.804643 2.159494 1.095557 2.161078 2.519233 10 H 2.148437 1.094921 2.162116 2.809184 2.648596 11 H 2.155547 1.096093 2.149310 2.740738 3.110067 12 C 1.515706 2.559863 3.915068 5.100527 5.328944 13 H 2.187316 2.701601 4.203202 5.164951 5.195071 14 H 2.181479 3.486277 4.723353 6.015824 6.233038 15 H 1.093548 2.167051 2.714962 4.152255 4.736516 16 H 1.092596 2.150523 2.875442 4.284286 4.494628 17 Br 2.984943 3.694590 4.910832 5.911796 6.348927 18 Cl 3.366046 3.947670 5.013032 6.027705 5.755456 6 7 8 9 10 6 H 0.000000 7 H 1.766269 0.000000 8 H 2.490231 2.521611 0.000000 9 H 2.513094 3.074039 1.752286 0.000000 10 H 3.814254 3.156468 3.057822 2.499644 0.000000 11 H 3.743343 2.536878 2.510013 3.056580 1.756028 12 C 6.022269 5.195291 4.125973 4.255691 2.850334 13 H 6.176047 5.214957 4.633258 4.572511 2.609497 14 H 6.884493 6.197364 4.877833 4.887664 3.716658 15 H 4.803183 4.385713 2.457861 3.011978 3.055370 16 H 4.999759 4.801817 3.205624 2.695598 2.418015 17 Br 6.803261 5.652369 4.790644 5.558646 4.261986 18 Cl 6.880701 6.523850 5.689138 4.760728 3.386388 11 12 13 14 15 11 H 0.000000 12 C 2.736104 0.000000 13 H 2.775363 1.081295 0.000000 14 H 3.790842 1.081799 1.772176 0.000000 15 H 2.592718 2.147960 3.052478 2.619465 0.000000 16 H 3.047398 2.094035 2.646512 2.343738 1.756585 17 Br 3.265988 2.036733 2.514440 2.499909 2.986803 18 Cl 4.653199 3.091422 2.761036 2.939563 4.317321 16 17 18 16 H 0.000000 17 Br 3.881016 0.000000 18 Cl 2.760675 5.047532 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9184080 0.6527301 0.3981088 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 544.8196084024 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 544.7919714142 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.728650 0.053144 0.795500 2 C 2 1.9255 1.100 1.694890 -0.612635 -0.182833 3 C 3 1.9255 1.100 2.863822 -1.316407 0.508476 4 C 4 1.9255 1.100 3.779978 -2.050659 -0.470329 5 H 5 1.4430 1.100 4.235883 -1.356093 -1.181303 6 H 6 1.4430 1.100 4.586238 -2.572483 0.050457 7 H 7 1.4430 1.100 3.218929 -2.792298 -1.045834 8 H 8 1.4430 1.100 2.464737 -2.030963 1.236727 9 H 9 1.4430 1.100 3.444274 -0.586184 1.083014 10 H 10 1.4430 1.100 2.074925 0.144674 -0.876309 11 H 11 1.4430 1.100 1.150660 -1.345885 -0.789116 12 C 12 1.9255 1.100 -0.543432 0.580566 0.162253 13 H 13 1.4430 1.100 -0.406793 0.950615 -0.844520 14 H 14 1.4430 1.100 -1.042544 1.326282 0.766474 15 H 15 1.4430 1.100 0.479289 -0.631340 1.611066 16 H 16 1.4430 1.100 1.215522 0.921222 1.246235 17 Br 17 2.0945 1.100 -1.990763 -0.835774 -0.055681 18 Cl 18 1.9735 1.100 0.950332 3.264179 -0.189576 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000312 -0.000201 0.000072 Rot= 1.000000 -0.000006 -0.000004 -0.000003 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7766643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1000 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 9.41D-15 for 1021 999. Error on total polarization charges = 0.03176 SCF Done: E(RB3LYP) = -3231.81313890 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.64001865D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.73D-02 9.99D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.24D-03 1.04D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.76D-05 1.56D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.53D-07 9.33D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.31D-09 4.19D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.14D-12 1.62D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.06D-15 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001788153 -0.002508032 0.000300890 2 6 -0.002096481 -0.002272109 -0.000076496 3 6 -0.000697577 0.000008942 -0.000168493 4 6 0.000020153 0.000643086 0.000061825 5 1 -0.000088056 0.000068030 -0.000036786 6 1 0.000066889 0.000169455 0.000015556 7 1 0.000074193 -0.000035346 0.000053196 8 1 0.000064800 0.000002450 0.000051595 9 1 -0.000134856 0.000116279 -0.000089846 10 1 -0.000298923 -0.000200331 -0.000078635 11 1 -0.000137360 -0.000287134 0.000080184 12 6 -0.001488549 -0.001477261 0.000779223 13 1 -0.000055198 0.000018116 0.000127264 14 1 -0.000056322 -0.000128690 0.000132584 15 1 -0.000166146 -0.000240273 -0.000004669 16 1 -0.000097833 -0.000257485 0.000061410 17 35 0.003968797 -0.001058515 0.000169076 18 17 0.002910620 0.007438819 -0.001377875 ------------------------------------------------------------------- Cartesian Forces: Max 0.007438819 RMS 0.001415884 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 = 0.09221 NET REACTION COORDINATE UP TO THIS POINT = 4.24224 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725425 0.048548 0.796116 2 6 0 1.690923 -0.616961 -0.182954 3 6 0 2.862499 -1.316419 0.508148 4 6 0 3.780018 -2.049436 -0.470225 5 1 0 4.233850 -1.354523 -1.182185 6 1 0 4.587826 -2.568619 0.050802 7 1 0 3.220615 -2.793163 -1.044640 8 1 0 2.466189 -2.030977 1.237914 9 1 0 3.441264 -0.583547 1.081015 10 1 0 2.068216 0.140078 -0.878234 11 1 0 1.147402 -1.352436 -0.787155 12 6 0 -0.546026 0.578059 0.163797 13 1 0 -0.407922 0.951235 -0.841716 14 1 0 -1.043746 1.323583 0.769558 15 1 0 0.475598 -0.636572 1.611004 16 1 0 1.213631 0.915511 1.247698 17 35 0 -1.989688 -0.836141 -0.055654 18 17 0 0.952230 3.269003 -0.190467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527634 0.000000 3 C 2.552086 1.529527 0.000000 4 C 3.916082 2.549280 1.528519 0.000000 5 H 4.265129 2.830007 2.176989 1.093506 0.000000 6 H 4.724743 3.500809 2.180350 1.092508 1.766235 7 H 4.205910 2.796125 2.172595 1.093624 1.765007 8 H 2.747702 2.149266 1.095542 2.155047 3.072311 9 H 2.802944 2.159266 1.095558 2.161002 2.518863 10 H 2.148235 1.094931 2.162019 2.809041 2.648809 11 H 2.155822 1.096082 2.149573 2.741701 3.111626 12 C 1.515519 2.559737 3.914801 5.101017 5.328579 13 H 2.186735 2.701546 4.202384 5.165353 5.194081 14 H 2.180914 3.485886 4.721937 6.015232 6.231739 15 H 1.093547 2.166953 2.715838 4.152938 4.737280 16 H 1.092655 2.150126 2.871795 4.281181 4.492116 17 Br 2.979937 3.689328 4.908386 5.910454 6.345882 18 Cl 3.375814 3.955558 5.016302 6.029962 5.755825 6 7 8 9 10 6 H 0.000000 7 H 1.766262 0.000000 8 H 2.489907 2.521931 0.000000 9 H 2.513256 3.074003 1.752268 0.000000 10 H 3.814261 3.155886 3.057768 2.499510 0.000000 11 H 3.744034 2.537756 2.510083 3.056641 1.756073 12 C 6.022524 5.197408 4.127255 4.253129 2.848143 13 H 6.176039 5.218043 4.634540 4.568225 2.605871 14 H 6.883346 6.198684 4.877711 4.883591 3.714863 15 H 4.803900 4.386166 2.458864 3.013117 3.055475 16 H 4.995689 4.799693 3.201685 2.690224 2.418925 17 Br 6.802684 5.652901 4.791220 5.554373 4.253965 18 Cl 6.881395 6.528785 5.694044 4.759632 3.392435 11 12 13 14 15 11 H 0.000000 12 C 2.738397 0.000000 13 H 2.780091 1.081383 0.000000 14 H 3.792830 1.081886 1.771756 0.000000 15 H 2.591322 2.147895 3.052470 2.618901 0.000000 16 H 3.047720 2.094066 2.645063 2.343265 1.756601 17 Br 3.262359 2.032801 2.512885 2.498037 2.982484 18 Cl 4.663886 3.100234 2.765174 2.947919 4.327354 16 17 18 16 H 0.000000 17 Br 3.876630 0.000000 18 Cl 2.770483 5.052253 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9169298 0.6529571 0.3979281 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 544.8650074567 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 544.8373813739 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.725425 0.048548 0.796116 2 C 2 1.9255 1.100 1.690923 -0.616961 -0.182954 3 C 3 1.9255 1.100 2.862499 -1.316419 0.508148 4 C 4 1.9255 1.100 3.780018 -2.049436 -0.470225 5 H 5 1.4430 1.100 4.233850 -1.354523 -1.182185 6 H 6 1.4430 1.100 4.587826 -2.568619 0.050802 7 H 7 1.4430 1.100 3.220615 -2.793163 -1.044640 8 H 8 1.4430 1.100 2.466189 -2.030977 1.237914 9 H 9 1.4430 1.100 3.441264 -0.583547 1.081015 10 H 10 1.4430 1.100 2.068216 0.140078 -0.878234 11 H 11 1.4430 1.100 1.147402 -1.352436 -0.787155 12 C 12 1.9255 1.100 -0.546026 0.578059 0.163797 13 H 13 1.4430 1.100 -0.407922 0.951235 -0.841716 14 H 14 1.4430 1.100 -1.043746 1.323583 0.769558 15 H 15 1.4430 1.100 0.475598 -0.636572 1.611004 16 H 16 1.4430 1.100 1.213631 0.915511 1.247698 17 Br 17 2.0945 1.100 -1.989688 -0.836141 -0.055654 18 Cl 18 1.9735 1.100 0.952230 3.269003 -0.190467 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000300 -0.000186 0.000083 Rot= 1.000000 -0.000005 -0.000005 -0.000001 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7785963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1144. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1001 857. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 6.22D-15 for 1013 1000. Error on total polarization charges = 0.03176 SCF Done: E(RB3LYP) = -3231.81333435 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.63559074D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.71D-02 9.97D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.23D-03 1.03D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.75D-05 1.56D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.51D-07 8.98D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.30D-09 4.16D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.11D-12 1.60D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.04D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001575800 -0.002282582 0.000341077 2 6 -0.002034482 -0.002235278 -0.000052552 3 6 -0.000681065 -0.000021044 -0.000168503 4 6 0.000022383 0.000626453 0.000044769 5 1 -0.000090756 0.000067061 -0.000038948 6 1 0.000068511 0.000170402 0.000012604 7 1 0.000075441 -0.000037625 0.000053128 8 1 0.000063660 0.000000064 0.000049428 9 1 -0.000132147 0.000110160 -0.000087982 10 1 -0.000290283 -0.000209754 -0.000086612 11 1 -0.000144219 -0.000282787 0.000093152 12 6 -0.001222449 -0.001143215 0.000823941 13 1 -0.000045007 0.000032396 0.000124952 14 1 -0.000048557 -0.000110974 0.000135706 15 1 -0.000156453 -0.000217213 -0.000000594 16 1 -0.000070001 -0.000244746 0.000064434 17 35 0.003404840 -0.001433561 0.000017773 18 17 0.002856384 0.007212242 -0.001325773 ------------------------------------------------------------------- Cartesian Forces: Max 0.007212242 RMS 0.001343274 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 = 0.09221 NET REACTION COORDINATE UP TO THIS POINT = 4.33445 # 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 0.722437 0.044154 0.796835 2 6 0 1.686874 -0.621443 -0.183030 3 6 0 2.861145 -1.316491 0.507806 4 6 0 3.780065 -2.048185 -0.470152 5 1 0 4.231652 -1.352894 -1.183169 6 1 0 4.589541 -2.564544 0.051095 7 1 0 3.222410 -2.794129 -1.043391 8 1 0 2.467696 -2.031053 1.239117 9 1 0 3.438174 -0.580916 1.078959 10 1 0 2.061364 0.135027 -0.880449 11 1 0 1.143822 -1.359241 -0.784790 12 6 0 -0.548282 0.576011 0.165507 13 1 0 -0.408905 0.952185 -0.838797 14 1 0 -1.044852 1.321105 0.772878 15 1 0 0.471982 -0.641509 1.611071 16 1 0 1.212252 0.909855 1.249242 17 35 0 -1.988717 -0.836629 -0.055670 18 17 0 0.954190 3.273929 -0.191369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527512 0.000000 3 C 2.551267 1.529464 0.000000 4 C 3.915639 2.549408 1.528461 0.000000 5 H 4.264592 2.830406 2.176927 1.093505 0.000000 6 H 4.723974 3.500848 2.180269 1.092509 1.766235 7 H 4.206203 2.796187 2.172588 1.093625 1.765012 8 H 2.747367 2.149230 1.095544 2.155043 3.072281 9 H 2.800988 2.159007 1.095559 2.160906 2.518488 10 H 2.148084 1.094935 2.161899 2.808681 2.648716 11 H 2.156066 1.096069 2.149845 2.742886 3.113430 12 C 1.515312 2.559549 3.914450 5.101475 5.327980 13 H 2.186263 2.701596 4.201602 5.165809 5.192952 14 H 2.180479 3.485625 4.720592 6.014738 6.230400 15 H 1.093546 2.166833 2.716780 4.153750 4.738034 16 H 1.092717 2.149778 2.867960 4.277848 4.489258 17 Br 2.975382 3.684087 4.906010 5.909189 6.342774 18 Cl 3.385514 3.963687 5.019689 6.032262 5.756120 6 7 8 9 10 6 H 0.000000 7 H 1.766254 0.000000 8 H 2.489626 2.522245 0.000000 9 H 2.513351 3.073961 1.752249 0.000000 10 H 3.814071 3.155081 3.057707 2.499492 0.000000 11 H 3.744922 2.538958 2.510015 3.056698 1.756096 12 C 6.022740 5.199749 4.128625 4.250259 2.845829 13 H 6.176063 5.221415 4.635975 4.563792 2.602251 14 H 6.882269 6.200283 4.877739 4.879436 3.713334 15 H 4.804777 4.386889 2.460092 3.014151 3.055621 16 H 4.991302 4.797542 3.197684 2.684422 2.420111 17 Br 6.802248 5.653605 4.791946 5.550128 4.245885 18 Cl 6.882030 6.533919 5.699107 4.758544 3.399025 11 12 13 14 15 11 H 0.000000 12 C 2.740708 0.000000 13 H 2.785061 1.081461 0.000000 14 H 3.794849 1.081965 1.771448 0.000000 15 H 2.589722 2.147778 3.052487 2.618246 0.000000 16 H 3.048076 2.094137 2.643832 2.343196 1.756602 17 Br 3.258457 2.029612 2.511762 2.496636 2.978446 18 Cl 4.674866 3.108624 2.769059 2.956258 4.337277 16 17 18 16 H 0.000000 17 Br 3.872881 0.000000 18 Cl 2.780432 5.057253 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9153975 0.6531347 0.3977208 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 544.8806104078 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 544.8529958712 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.722437 0.044154 0.796835 2 C 2 1.9255 1.100 1.686874 -0.621443 -0.183030 3 C 3 1.9255 1.100 2.861145 -1.316491 0.507806 4 C 4 1.9255 1.100 3.780065 -2.048185 -0.470152 5 H 5 1.4430 1.100 4.231652 -1.352894 -1.183169 6 H 6 1.4430 1.100 4.589541 -2.564544 0.051095 7 H 7 1.4430 1.100 3.222410 -2.794129 -1.043391 8 H 8 1.4430 1.100 2.467696 -2.031053 1.239117 9 H 9 1.4430 1.100 3.438174 -0.580916 1.078959 10 H 10 1.4430 1.100 2.061364 0.135027 -0.880449 11 H 11 1.4430 1.100 1.143822 -1.359241 -0.784790 12 C 12 1.9255 1.100 -0.548282 0.576011 0.165507 13 H 13 1.4430 1.100 -0.408905 0.952185 -0.838797 14 H 14 1.4430 1.100 -1.044852 1.321105 0.772878 15 H 15 1.4430 1.100 0.471982 -0.641509 1.611071 16 H 16 1.4430 1.100 1.212252 0.909855 1.249242 17 Br 17 2.0945 1.100 -1.988717 -0.836629 -0.055670 18 Cl 18 1.9735 1.100 0.954190 3.273929 -0.191369 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000287 -0.000172 0.000094 Rot= 1.000000 -0.000004 -0.000007 0.000001 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7776300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 933 199. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-15 for 1004 1001. Error on total polarization charges = 0.03176 SCF Done: E(RB3LYP) = -3231.81351999 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.63085744D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.70D-02 9.95D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.22D-03 1.03D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.73D-05 1.56D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.50D-07 8.57D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.29D-09 4.12D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.09D-12 1.58D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.02D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001385598 -0.002068195 0.000370301 2 6 -0.001970554 -0.002199607 -0.000026699 3 6 -0.000658976 -0.000050493 -0.000165522 4 6 0.000024954 0.000606784 0.000026247 5 1 -0.000093059 0.000065655 -0.000041115 6 1 0.000069853 0.000170405 0.000009261 7 1 0.000076142 -0.000039613 0.000052812 8 1 0.000063093 -0.000002339 0.000047561 9 1 -0.000128622 0.000103978 -0.000085950 10 1 -0.000280835 -0.000216968 -0.000093946 11 1 -0.000149365 -0.000278878 0.000105518 12 6 -0.001016276 -0.000891231 0.000864084 13 1 -0.000037850 0.000043204 0.000123618 14 1 -0.000043048 -0.000098352 0.000138609 15 1 -0.000143924 -0.000192851 0.000006014 16 1 -0.000047366 -0.000228828 0.000061814 17 35 0.002920039 -0.001720941 -0.000120314 18 17 0.002801392 0.006998271 -0.001272292 ------------------------------------------------------------------- Cartesian Forces: Max 0.006998271 RMS 0.001283229 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 = 0.09221 NET REACTION COORDINATE UP TO THIS POINT = 4.42666 # 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 0.719687 0.039991 0.797639 2 6 0 1.682773 -0.626056 -0.183054 3 6 0 2.859779 -1.316628 0.507457 4 6 0 3.780120 -2.046919 -0.470115 5 1 0 4.229301 -1.351224 -1.184256 6 1 0 4.591372 -2.560294 0.051318 7 1 0 3.224295 -2.795193 -1.042096 8 1 0 2.469264 -2.031194 1.240336 9 1 0 3.435038 -0.578313 1.076862 10 1 0 2.054422 0.129559 -0.882927 11 1 0 1.139962 -1.366270 -0.782030 12 6 0 -0.550260 0.574327 0.167376 13 1 0 -0.409790 0.953411 -0.835758 14 1 0 -1.045896 1.318779 0.776424 15 1 0 0.468533 -0.646062 1.611329 16 1 0 1.211324 0.904372 1.250742 17 35 0 -1.987846 -0.837220 -0.055728 18 17 0 0.956202 3.278935 -0.192274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527387 0.000000 3 C 2.550415 1.529392 0.000000 4 C 3.915181 2.549533 1.528398 0.000000 5 H 4.263892 2.830738 2.176851 1.093504 0.000000 6 H 4.723179 3.500879 2.180180 1.092510 1.766235 7 H 4.206656 2.796319 2.172589 1.093625 1.765018 8 H 2.747146 2.149191 1.095545 2.155049 3.072253 9 H 2.798821 2.158727 1.095561 2.160792 2.518114 10 H 2.147985 1.094942 2.161764 2.808113 2.648323 11 H 2.156283 1.096053 2.150119 2.744268 3.115449 12 C 1.515094 2.559327 3.914043 5.101912 5.327181 13 H 2.185872 2.701769 4.200879 5.166334 5.191720 14 H 2.180145 3.485486 4.719323 6.014334 6.229036 15 H 1.093544 2.166700 2.717765 4.154686 4.738768 16 H 1.092779 2.149476 2.864039 4.274363 4.486102 17 Br 2.971274 3.678892 4.903721 5.908004 6.339612 18 Cl 3.395088 3.972020 5.023189 6.034602 5.756351 6 7 8 9 10 6 H 0.000000 7 H 1.766247 0.000000 8 H 2.489389 2.522551 0.000000 9 H 2.513384 3.073915 1.752230 0.000000 10 H 3.813691 3.154063 3.057645 2.499591 0.000000 11 H 3.745983 2.540453 2.509807 3.056752 1.756110 12 C 6.022931 5.202283 4.130074 4.247158 2.843470 13 H 6.176135 5.225053 4.637562 4.559276 2.598711 14 H 6.881263 6.202122 4.877897 4.875243 3.712097 15 H 4.805800 4.387898 2.461534 3.015029 3.055805 16 H 4.986708 4.795408 3.193755 2.678338 2.421506 17 Br 6.801952 5.654467 4.792826 5.545941 4.237788 18 Cl 6.882615 6.539226 5.704314 4.757489 3.406120 11 12 13 14 15 11 H 0.000000 12 C 2.743016 0.000000 13 H 2.790257 1.081533 0.000000 14 H 3.796873 1.082037 1.771230 0.000000 15 H 2.587988 2.147624 3.052540 2.617473 0.000000 16 H 3.048454 2.094228 2.642707 2.343449 1.756590 17 Br 3.254319 2.027040 2.510989 2.495612 2.974797 18 Cl 4.686097 3.116678 2.772736 2.964621 4.346999 16 17 18 16 H 0.000000 17 Br 3.869716 0.000000 18 Cl 2.790328 5.062488 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9138222 0.6532640 0.3974890 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 544.8697512598 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 544.8421489121 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.719687 0.039991 0.797639 2 C 2 1.9255 1.100 1.682773 -0.626056 -0.183054 3 C 3 1.9255 1.100 2.859779 -1.316628 0.507457 4 C 4 1.9255 1.100 3.780120 -2.046919 -0.470115 5 H 5 1.4430 1.100 4.229301 -1.351224 -1.184256 6 H 6 1.4430 1.100 4.591372 -2.560294 0.051318 7 H 7 1.4430 1.100 3.224295 -2.795193 -1.042096 8 H 8 1.4430 1.100 2.469264 -2.031194 1.240336 9 H 9 1.4430 1.100 3.435038 -0.578313 1.076862 10 H 10 1.4430 1.100 2.054422 0.129559 -0.882927 11 H 11 1.4430 1.100 1.139962 -1.366270 -0.782030 12 C 12 1.9255 1.100 -0.550260 0.574327 0.167376 13 H 13 1.4430 1.100 -0.409790 0.953411 -0.835758 14 H 14 1.4430 1.100 -1.045896 1.318779 0.776424 15 H 15 1.4430 1.100 0.468533 -0.646062 1.611329 16 H 16 1.4430 1.100 1.211324 0.904372 1.250742 17 Br 17 2.0945 1.100 -1.987846 -0.837220 -0.055728 18 Cl 18 1.9735 1.100 0.956202 3.278935 -0.192274 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000273 -0.000158 0.000104 Rot= 1.000000 -0.000002 -0.000009 0.000002 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7766643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1512 654. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 7.39D-15 for 1012 999. Error on total polarization charges = 0.03175 SCF Done: E(RB3LYP) = -3231.81369732 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.62582646D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.69D-02 9.92D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.22D-03 1.03D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.71D-05 1.57D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.49D-07 8.13D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.29D-09 4.07D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.07D-12 1.56D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.00D-15 5.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001217738 -0.001868858 0.000390201 2 6 -0.001904901 -0.002162232 -0.000000434 3 6 -0.000632545 -0.000078414 -0.000160221 4 6 0.000027434 0.000584679 0.000006971 5 1 -0.000094985 0.000063873 -0.000043221 6 1 0.000070882 0.000169534 0.000005641 7 1 0.000076291 -0.000041296 0.000052286 8 1 0.000062954 -0.000004618 0.000045971 9 1 -0.000124457 0.000097890 -0.000083827 10 1 -0.000271935 -0.000223511 -0.000098838 11 1 -0.000152649 -0.000274706 0.000116443 12 6 -0.000859780 -0.000705818 0.000898790 13 1 -0.000033234 0.000051181 0.000123016 14 1 -0.000039272 -0.000089653 0.000141310 15 1 -0.000129869 -0.000168427 0.000014160 16 1 -0.000028787 -0.000209674 0.000055680 17 35 0.002507587 -0.001934398 -0.000244696 18 17 0.002745003 0.006794449 -0.001219231 ------------------------------------------------------------------- Cartesian Forces: Max 0.006794449 RMS 0.001232374 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 = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 4.51888 # 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 0.717168 0.036076 0.798513 2 6 0 1.678644 -0.630780 -0.183019 3 6 0 2.858417 -1.316829 0.507107 4 6 0 3.780180 -2.045650 -0.470119 5 1 0 4.226806 -1.349531 -1.185447 6 1 0 4.593310 -2.555901 0.051457 7 1 0 3.226253 -2.796347 -1.040765 8 1 0 2.470898 -2.031401 1.241571 9 1 0 3.431888 -0.575755 1.074733 10 1 0 2.047424 0.123708 -0.885632 11 1 0 1.135867 -1.373493 -0.778893 12 6 0 -0.552021 0.572921 0.169394 13 1 0 -0.410619 0.954866 -0.832595 14 1 0 -1.046905 1.316542 0.780187 15 1 0 0.465318 -0.650170 1.611824 16 1 0 1.210788 0.899160 1.252094 17 35 0 -1.987065 -0.837897 -0.055829 18 17 0 0.958255 3.284002 -0.193178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527265 0.000000 3 C 2.549553 1.529315 0.000000 4 C 3.914723 2.549655 1.528332 0.000000 5 H 4.263047 2.831006 2.176763 1.093503 0.000000 6 H 4.722384 3.500906 2.180084 1.092510 1.766235 7 H 4.207265 2.796516 2.172599 1.093626 1.765025 8 H 2.747059 2.149154 1.095546 2.155066 3.072227 9 H 2.796488 2.158433 1.095563 2.160664 2.517745 10 H 2.147930 1.094951 2.161615 2.807350 2.647646 11 H 2.156479 1.096036 2.150393 2.745821 3.117654 12 C 1.514871 2.559093 3.913605 5.102339 5.326219 13 H 2.185541 2.702081 4.200238 5.166941 5.190420 14 H 2.179881 3.485462 4.718131 6.014013 6.227655 15 H 1.093543 2.166563 2.718778 4.155738 4.739474 16 H 1.092845 2.149222 2.860121 4.270796 4.482698 17 Br 2.967592 3.673757 4.901527 5.906896 6.336402 18 Cl 3.404496 3.980525 5.026794 6.036981 5.756531 6 7 8 9 10 6 H 0.000000 7 H 1.766241 0.000000 8 H 2.489197 2.522848 0.000000 9 H 2.513358 3.073865 1.752211 0.000000 10 H 3.813132 3.152844 3.057584 2.499804 0.000000 11 H 3.747197 2.542205 2.509468 3.056801 1.756115 12 C 6.023111 5.204980 4.131598 4.243894 2.841124 13 H 6.176272 5.228936 4.639299 4.554730 2.595305 14 H 6.880325 6.204160 4.878169 4.871050 3.711155 15 H 4.806960 4.389199 2.463176 3.015715 3.056015 16 H 4.982010 4.793336 3.190012 2.672100 2.423047 17 Br 6.801792 5.655468 4.793864 5.541835 4.229699 18 Cl 6.883163 6.544682 5.709650 4.756489 3.413683 11 12 13 14 15 11 H 0.000000 12 C 2.745313 0.000000 13 H 2.795667 1.081600 0.000000 14 H 3.798882 1.082104 1.771083 0.000000 15 H 2.586186 2.147449 3.052637 2.616561 0.000000 16 H 3.048847 2.094318 2.641589 2.343945 1.756574 17 Br 3.249982 2.024965 2.510487 2.494881 2.971614 18 Cl 4.697538 3.124476 2.776247 2.973046 4.356458 16 17 18 16 H 0.000000 17 Br 3.867077 0.000000 18 Cl 2.800010 5.067921 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9122133 0.6533473 0.3972353 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 544.8359311210 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 544.8083415939 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.717168 0.036076 0.798513 2 C 2 1.9255 1.100 1.678644 -0.630780 -0.183019 3 C 3 1.9255 1.100 2.858417 -1.316829 0.507107 4 C 4 1.9255 1.100 3.780180 -2.045650 -0.470119 5 H 5 1.4430 1.100 4.226806 -1.349531 -1.185447 6 H 6 1.4430 1.100 4.593310 -2.555901 0.051457 7 H 7 1.4430 1.100 3.226253 -2.796347 -1.040765 8 H 8 1.4430 1.100 2.470898 -2.031401 1.241571 9 H 9 1.4430 1.100 3.431888 -0.575755 1.074733 10 H 10 1.4430 1.100 2.047424 0.123708 -0.885632 11 H 11 1.4430 1.100 1.135867 -1.373493 -0.778893 12 C 12 1.9255 1.100 -0.552021 0.572921 0.169394 13 H 13 1.4430 1.100 -0.410619 0.954866 -0.832595 14 H 14 1.4430 1.100 -1.046905 1.316542 0.780187 15 H 15 1.4430 1.100 0.465318 -0.650170 1.611824 16 H 16 1.4430 1.100 1.210788 0.899160 1.252094 17 Br 17 2.0945 1.100 -1.987065 -0.837897 -0.055829 18 Cl 18 1.9735 1.100 0.958255 3.284002 -0.193178 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000260 -0.000146 0.000113 Rot= 1.000000 -0.000001 -0.000011 0.000003 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7747347. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1283. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 820 532. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 1010 997. Error on total polarization charges = 0.03175 SCF Done: E(RB3LYP) = -3231.81386744 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.62051081D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.68D-02 9.90D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.21D-03 1.02D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.69D-05 1.58D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.49D-07 7.97D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.28D-09 3.99D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.04D-12 1.55D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.98D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001070357 -0.001684157 0.000403045 2 6 -0.001839170 -0.002123565 0.000026664 3 6 -0.000603085 -0.000104065 -0.000153119 4 6 0.000029327 0.000560804 -0.000012498 5 1 -0.000096550 0.000061763 -0.000045222 6 1 0.000071552 0.000167895 0.000001881 7 1 0.000075912 -0.000042681 0.000051593 8 1 0.000063157 -0.000006682 0.000044647 9 1 -0.000119810 0.000092002 -0.000081687 10 1 -0.000263311 -0.000228528 -0.000102084 11 1 -0.000154398 -0.000270278 0.000126042 12 6 -0.000742353 -0.000572069 0.000928000 13 1 -0.000030561 0.000056924 0.000122844 14 1 -0.000036820 -0.000083999 0.000143661 15 1 -0.000115108 -0.000144444 0.000023220 16 1 -0.000014354 -0.000190260 0.000046051 17 35 0.002158686 -0.002088126 -0.000355562 18 17 0.002687244 0.006599466 -0.001167474 ------------------------------------------------------------------- Cartesian Forces: Max 0.006599466 RMS 0.001188172 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 = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 4.61110 # 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 0.714866 0.032413 0.799444 2 6 0 1.674504 -0.635598 -0.182918 3 6 0 2.857072 -1.317094 0.506761 4 6 0 3.780246 -2.044388 -0.470168 5 1 0 4.224178 -1.347829 -1.186741 6 1 0 4.595342 -2.551395 0.051503 7 1 0 3.228267 -2.797584 -1.039406 8 1 0 2.472603 -2.031672 1.242823 9 1 0 3.428748 -0.573254 1.072580 10 1 0 2.040393 0.117519 -0.888522 11 1 0 1.131576 -1.380879 -0.775403 12 6 0 -0.553618 0.571721 0.171551 13 1 0 -0.411429 0.956508 -0.829307 14 1 0 -1.047901 1.314341 0.784157 15 1 0 0.462381 -0.653794 1.612590 16 1 0 1.210585 0.894280 1.253212 17 35 0 -1.986365 -0.838645 -0.055969 18 17 0 0.960343 3.289116 -0.194078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527148 0.000000 3 C 2.548702 1.529236 0.000000 4 C 3.914278 2.549775 1.528266 0.000000 5 H 4.262074 2.831214 2.176666 1.093502 0.000000 6 H 4.721607 3.500932 2.179986 1.092510 1.766234 7 H 4.208021 2.796772 2.172618 1.093626 1.765032 8 H 2.747120 2.149121 1.095547 2.155094 3.072204 9 H 2.794028 2.158133 1.095565 2.160523 2.517382 10 H 2.147905 1.094960 2.161458 2.806413 2.646715 11 H 2.156660 1.096016 2.150662 2.747520 3.120013 12 C 1.514647 2.558866 3.913157 5.102765 5.325126 13 H 2.185251 2.702542 4.199696 5.167640 5.189083 14 H 2.179661 3.485539 4.717014 6.013767 6.226268 15 H 1.093542 2.166431 2.719810 4.156905 4.740154 16 H 1.092913 2.149005 2.856272 4.267197 4.479082 17 Br 2.964308 3.668692 4.899435 5.905860 6.333148 18 Cl 3.413716 3.989176 5.030500 6.039399 5.756671 6 7 8 9 10 6 H 0.000000 7 H 1.766235 0.000000 8 H 2.489050 2.523137 0.000000 9 H 2.513281 3.073813 1.752192 0.000000 10 H 3.812416 3.151450 3.057525 2.500124 0.000000 11 H 3.748540 2.544182 2.509007 3.056845 1.756116 12 C 6.023292 5.207810 4.133194 4.240526 2.838828 13 H 6.176485 5.233042 4.641183 4.550199 2.592072 14 H 6.879454 6.206361 4.878537 4.866887 3.710498 15 H 4.808247 4.390790 2.465008 3.016195 3.056241 16 H 4.977284 4.791347 3.186533 2.665808 2.424658 17 Br 6.801759 5.656587 4.795057 5.537825 4.221632 18 Cl 6.883683 6.550265 5.715102 4.755559 3.421664 11 12 13 14 15 11 H 0.000000 12 C 2.747590 0.000000 13 H 2.801277 1.081663 0.000000 14 H 3.800863 1.082167 1.770990 0.000000 15 H 2.584373 2.147263 3.052782 2.615495 0.000000 16 H 3.049241 2.094385 2.640395 2.344615 1.756558 17 Br 3.245483 2.023280 2.510190 2.494369 2.968942 18 Cl 4.709152 3.132091 2.779628 2.981564 4.365611 16 17 18 16 H 0.000000 17 Br 3.864903 0.000000 18 Cl 2.809361 5.073517 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9105788 0.6533876 0.3969620 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 544.7825116119 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 544.7549355098 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.714866 0.032413 0.799444 2 C 2 1.9255 1.100 1.674504 -0.635598 -0.182918 3 C 3 1.9255 1.100 2.857072 -1.317094 0.506761 4 C 4 1.9255 1.100 3.780246 -2.044388 -0.470168 5 H 5 1.4430 1.100 4.224178 -1.347829 -1.186741 6 H 6 1.4430 1.100 4.595342 -2.551395 0.051503 7 H 7 1.4430 1.100 3.228267 -2.797584 -1.039406 8 H 8 1.4430 1.100 2.472603 -2.031672 1.242823 9 H 9 1.4430 1.100 3.428748 -0.573254 1.072580 10 H 10 1.4430 1.100 2.040393 0.117519 -0.888522 11 H 11 1.4430 1.100 1.131576 -1.380879 -0.775403 12 C 12 1.9255 1.100 -0.553618 0.571721 0.171551 13 H 13 1.4430 1.100 -0.411429 0.956508 -0.829307 14 H 14 1.4430 1.100 -1.047901 1.314341 0.784157 15 H 15 1.4430 1.100 0.462381 -0.653794 1.612590 16 H 16 1.4430 1.100 1.210585 0.894280 1.253212 17 Br 17 2.0945 1.100 -1.986365 -0.838645 -0.055969 18 Cl 18 1.9735 1.100 0.960343 3.289116 -0.194078 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.14D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000248 -0.000135 0.000121 Rot= 1.000000 0.000000 -0.000012 0.000004 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7747347. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 81. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 935 728. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 8.47D-15 for 1022 997. Error on total polarization charges = 0.03174 SCF Done: E(RB3LYP) = -3231.81403117 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.61493481D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.67D-02 9.87D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.21D-03 1.02D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.66D-05 1.60D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.47D-07 7.94D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.27D-09 3.92D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.01D-12 1.54D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.97D-15 5.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000942080 -0.001515737 0.000410261 2 6 -0.001774073 -0.002082854 0.000053999 3 6 -0.000571843 -0.000126836 -0.000144790 4 6 0.000030183 0.000535800 -0.000031685 5 1 -0.000097781 0.000059377 -0.000047085 6 1 0.000071827 0.000165603 -0.000001902 7 1 0.000075034 -0.000043779 0.000050777 8 1 0.000063573 -0.000008460 0.000043541 9 1 -0.000114836 0.000086397 -0.000079571 10 1 -0.000254897 -0.000232238 -0.000103585 11 1 -0.000154741 -0.000265395 0.000134116 12 6 -0.000654801 -0.000477034 0.000951646 13 1 -0.000029273 0.000060903 0.000122904 14 1 -0.000035319 -0.000080634 0.000145650 15 1 -0.000100381 -0.000121524 0.000032574 16 1 -0.000002800 -0.000170680 0.000034702 17 35 0.001864208 -0.002195241 -0.000453557 18 17 0.002628001 0.006412330 -0.001117996 ------------------------------------------------------------------- Cartesian Forces: Max 0.006412330 RMS 0.001148824 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 = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 4.70332 # 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 0.712765 0.028997 0.800421 2 6 0 1.670367 -0.640493 -0.182748 3 6 0 2.855754 -1.317420 0.506424 4 6 0 3.780314 -2.043141 -0.470263 5 1 0 4.221428 -1.346132 -1.188137 6 1 0 4.597454 -2.546803 0.051449 7 1 0 3.230317 -2.798898 -1.038025 8 1 0 2.474383 -2.032000 1.244093 9 1 0 3.425639 -0.570815 1.070409 10 1 0 2.033351 0.111024 -0.891565 11 1 0 1.127129 -1.388403 -0.771585 12 6 0 -0.555091 0.570669 0.173835 13 1 0 -0.412246 0.958303 -0.825896 14 1 0 -1.048903 1.312135 0.788321 15 1 0 0.459747 -0.656922 1.613645 16 1 0 1.210665 0.889772 1.254042 17 35 0 -1.985738 -0.839452 -0.056148 18 17 0 0.962458 3.294265 -0.194971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527037 0.000000 3 C 2.547877 1.529160 0.000000 4 C 3.913854 2.549895 1.528202 0.000000 5 H 4.260993 2.831368 2.176563 1.093502 0.000000 6 H 4.720860 3.500958 2.179887 1.092509 1.766233 7 H 4.208913 2.797080 2.172647 1.093626 1.765039 8 H 2.747336 2.149095 1.095547 2.155132 3.072185 9 H 2.791479 2.157832 1.095568 2.160373 2.517027 10 H 2.147905 1.094969 2.161289 2.805317 2.645551 11 H 2.156832 1.095995 2.150927 2.749340 3.122497 12 C 1.514423 2.558657 3.912717 5.103195 5.323930 13 H 2.184986 2.703158 4.199263 5.168433 5.187733 14 H 2.179464 3.485708 4.715969 6.013589 6.224882 15 H 1.093543 2.166310 2.720853 4.158177 4.740805 16 H 1.092982 2.148814 2.852533 4.263602 4.475288 17 Br 2.961390 3.663703 4.897447 5.904889 6.329853 18 Cl 3.422737 3.997950 5.034299 6.041855 5.756783 6 7 8 9 10 6 H 0.000000 7 H 1.766230 0.000000 8 H 2.488946 2.523417 0.000000 9 H 2.513158 3.073760 1.752174 0.000000 10 H 3.811555 3.149893 3.057466 2.500543 0.000000 11 H 3.749991 2.546348 2.508439 3.056884 1.756108 12 C 6.023482 5.210748 4.134858 4.237104 2.836615 13 H 6.176779 5.237349 4.643209 4.545717 2.589042 14 H 6.878643 6.208692 4.878987 4.862777 3.710118 15 H 4.809650 4.392661 2.467016 3.016461 3.056476 16 H 4.972587 4.789452 3.183368 2.659539 2.426292 17 Br 6.801842 5.657804 4.796403 5.533923 4.213598 18 Cl 6.884185 6.555956 5.720657 4.754713 3.430026 11 12 13 14 15 11 H 0.000000 12 C 2.749844 0.000000 13 H 2.807072 1.081724 0.000000 14 H 3.802805 1.082227 1.770939 0.000000 15 H 2.582592 2.147075 3.052979 2.614263 0.000000 16 H 3.049626 2.094414 2.639068 2.345407 1.756545 17 Br 3.240854 2.021901 2.510042 2.494016 2.966804 18 Cl 4.720909 3.139578 2.782912 2.990196 4.374436 16 17 18 16 H 0.000000 17 Br 3.863134 0.000000 18 Cl 2.818304 5.079247 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9089251 0.6533881 0.3966714 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 544.7124410066 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 544.6848789041 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.712765 0.028997 0.800421 2 C 2 1.9255 1.100 1.670367 -0.640493 -0.182748 3 C 3 1.9255 1.100 2.855754 -1.317420 0.506424 4 C 4 1.9255 1.100 3.780314 -2.043141 -0.470263 5 H 5 1.4430 1.100 4.221428 -1.346132 -1.188137 6 H 6 1.4430 1.100 4.597454 -2.546803 0.051449 7 H 7 1.4430 1.100 3.230317 -2.798898 -1.038025 8 H 8 1.4430 1.100 2.474383 -2.032000 1.244093 9 H 9 1.4430 1.100 3.425639 -0.570815 1.070409 10 H 10 1.4430 1.100 2.033351 0.111024 -0.891565 11 H 11 1.4430 1.100 1.127129 -1.388403 -0.771585 12 C 12 1.9255 1.100 -0.555091 0.570669 0.173835 13 H 13 1.4430 1.100 -0.412246 0.958303 -0.825896 14 H 14 1.4430 1.100 -1.048903 1.312135 0.788321 15 H 15 1.4430 1.100 0.459747 -0.656922 1.613645 16 H 16 1.4430 1.100 1.210665 0.889772 1.254042 17 Br 17 2.0945 1.100 -1.985738 -0.839452 -0.056148 18 Cl 18 1.9735 1.100 0.962458 3.294265 -0.194971 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.14D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000237 -0.000124 0.000129 Rot= 1.000000 0.000002 -0.000014 0.000005 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7756992. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 467. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 936 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 75. Iteration 1 A^-1*A deviation from orthogonality is 5.91D-15 for 1010 997. Error on total polarization charges = 0.03174 SCF Done: E(RB3LYP) = -3231.81418922 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.60912491D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.66D-02 9.85D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.20D-03 1.02D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.63D-05 1.61D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.44D-07 7.90D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.26D-09 4.00D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.96D-12 1.52D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.93D-15 5.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000830329 -0.001363252 0.000413103 2 6 -0.001710498 -0.002041660 0.000081185 3 6 -0.000539824 -0.000146560 -0.000135513 4 6 0.000029658 0.000510204 -0.000050166 5 1 -0.000098718 0.000056769 -0.000048777 6 1 0.000071706 0.000162762 -0.000005622 7 1 0.000073689 -0.000044614 0.000049871 8 1 0.000064155 -0.000009920 0.000042653 9 1 -0.000109696 0.000081139 -0.000077541 10 1 -0.000246976 -0.000235517 -0.000104466 11 1 -0.000154043 -0.000260349 0.000141036 12 6 -0.000589431 -0.000410098 0.000969941 13 1 -0.000028939 0.000063565 0.000123021 14 1 -0.000034500 -0.000078911 0.000147291 15 1 -0.000086160 -0.000100118 0.000041654 16 1 0.000006362 -0.000151742 0.000022788 17 35 0.001615737 -0.002266907 -0.000539556 18 17 0.002567805 0.006235209 -0.001070904 ------------------------------------------------------------------- Cartesian Forces: Max 0.006235209 RMS 0.001113452 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 = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 4.79554 # 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 0.710849 0.025823 0.801434 2 6 0 1.666245 -0.645451 -0.182506 3 6 0 2.854470 -1.317801 0.506098 4 6 0 3.780380 -2.041916 -0.470405 5 1 0 4.218564 -1.344453 -1.189630 6 1 0 4.599634 -2.542151 0.051289 7 1 0 3.232388 -2.800280 -1.036626 8 1 0 2.476241 -2.032378 1.245385 9 1 0 3.422579 -0.568440 1.068223 10 1 0 2.026310 0.104249 -0.894739 11 1 0 1.122556 -1.396043 -0.767458 12 6 0 -0.556474 0.569719 0.176234 13 1 0 -0.413091 0.960222 -0.822366 14 1 0 -1.049922 1.309893 0.792667 15 1 0 0.457427 -0.659554 1.614992 16 1 0 1.210987 0.885652 1.254554 17 35 0 -1.985175 -0.840307 -0.056363 18 17 0 0.964593 3.299442 -0.195855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526934 0.000000 3 C 2.547087 1.529087 0.000000 4 C 3.913456 2.550013 1.528140 0.000000 5 H 4.259818 2.831472 2.176455 1.093501 0.000000 6 H 4.720154 3.500986 2.179790 1.092509 1.766232 7 H 4.209926 2.797430 2.172686 1.093626 1.765045 8 H 2.747706 2.149077 1.095547 2.155182 3.072170 9 H 2.788871 2.157536 1.095570 2.160215 2.516682 10 H 2.147927 1.094976 2.161115 2.804077 2.644178 11 H 2.156995 1.095973 2.151184 2.751258 3.125085 12 C 1.514202 2.558478 3.912298 5.103634 5.322652 13 H 2.184736 2.703932 4.198947 5.169324 5.186390 14 H 2.179273 3.485957 4.714994 6.013468 6.223504 15 H 1.093545 2.166204 2.721901 4.159546 4.741428 16 H 1.093051 2.148645 2.848934 4.260038 4.471345 17 Br 2.958808 3.658792 4.895562 5.903976 6.326519 18 Cl 3.431553 4.006828 5.038184 6.044348 5.756881 6 7 8 9 10 6 H 0.000000 7 H 1.766225 0.000000 8 H 2.488882 2.523689 0.000000 9 H 2.512996 3.073706 1.752158 0.000000 10 H 3.810564 3.148181 3.057409 2.501060 0.000000 11 H 3.751530 2.548670 2.507773 3.056920 1.756089 12 C 6.023686 5.213769 4.136587 4.233664 2.834504 13 H 6.177160 5.241832 4.645373 4.541311 2.586233 14 H 6.877890 6.211120 4.879504 4.858738 3.710003 15 H 4.811155 4.394792 2.469183 3.016518 3.056720 16 H 4.967958 4.787657 3.180542 2.653346 2.427922 17 Br 6.802027 5.659097 4.797897 5.530137 4.205600 18 Cl 6.884680 6.561737 5.726304 4.753957 3.438741 11 12 13 14 15 11 H 0.000000 12 C 2.752075 0.000000 13 H 2.813044 1.081782 0.000000 14 H 3.804701 1.082285 1.770920 0.000000 15 H 2.580869 2.146889 3.053226 2.612861 0.000000 16 H 3.049998 2.094399 2.637572 2.346280 1.756538 17 Br 3.236124 2.020758 2.510003 2.493775 2.965200 18 Cl 4.732786 3.146980 2.786123 2.998959 4.382925 16 17 18 16 H 0.000000 17 Br 3.861721 0.000000 18 Cl 2.826797 5.085088 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9072572 0.6533521 0.3963656 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 544.6282129163 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 544.6006653536 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.710849 0.025823 0.801434 2 C 2 1.9255 1.100 1.666245 -0.645451 -0.182506 3 C 3 1.9255 1.100 2.854470 -1.317801 0.506098 4 C 4 1.9255 1.100 3.780380 -2.041916 -0.470405 5 H 5 1.4430 1.100 4.218564 -1.344453 -1.189630 6 H 6 1.4430 1.100 4.599634 -2.542151 0.051289 7 H 7 1.4430 1.100 3.232388 -2.800280 -1.036626 8 H 8 1.4430 1.100 2.476241 -2.032378 1.245385 9 H 9 1.4430 1.100 3.422579 -0.568440 1.068223 10 H 10 1.4430 1.100 2.026310 0.104249 -0.894739 11 H 11 1.4430 1.100 1.122556 -1.396043 -0.767458 12 C 12 1.9255 1.100 -0.556474 0.569719 0.176234 13 H 13 1.4430 1.100 -0.413091 0.960222 -0.822366 14 H 14 1.4430 1.100 -1.049922 1.309893 0.792667 15 H 15 1.4430 1.100 0.457427 -0.659554 1.614992 16 H 16 1.4430 1.100 1.210987 0.885652 1.254554 17 Br 17 2.0945 1.100 -1.985175 -0.840307 -0.056363 18 Cl 18 1.9735 1.100 0.964593 3.299442 -0.195855 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.14D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000226 -0.000115 0.000136 Rot= 1.000000 0.000003 -0.000016 0.000006 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7737708. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 60. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 995 60. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 107. Iteration 1 A^-1*A deviation from orthogonality is 5.67D-15 for 1008 995. Error on total polarization charges = 0.03173 SCF Done: E(RB3LYP) = -3231.81434215 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.60310763D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.66D-02 9.82D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.19D-03 1.02D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.60D-05 1.62D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.38D-07 7.84D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.24D-09 4.03D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.91D-12 1.49D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.89D-15 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000733041 -0.001226271 0.000412704 2 6 -0.001649474 -0.002000825 0.000107434 3 6 -0.000507690 -0.000163095 -0.000125830 4 6 0.000027628 0.000484327 -0.000067642 5 1 -0.000099393 0.000054006 -0.000050298 6 1 0.000071194 0.000159476 -0.000009205 7 1 0.000071924 -0.000045195 0.000048931 8 1 0.000064839 -0.000011009 0.000041988 9 1 -0.000104469 0.000076365 -0.000075626 10 1 -0.000239435 -0.000236420 -0.000104573 11 1 -0.000152586 -0.000255333 0.000147071 12 6 -0.000540229 -0.000363209 0.000983354 13 1 -0.000029218 0.000065255 0.000123141 14 1 -0.000034115 -0.000078415 0.000148593 15 1 -0.000072772 -0.000080495 0.000050034 16 1 0.000013677 -0.000133906 0.000011037 17 35 0.001406095 -0.002312109 -0.000614546 18 17 0.002507064 0.006066854 -0.001026566 ------------------------------------------------------------------- Cartesian Forces: Max 0.006066854 RMS 0.001081194 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 = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 4.88777 # 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 0.709103 0.022875 0.802476 2 6 0 1.662146 -0.650459 -0.182190 3 6 0 2.853226 -1.318231 0.505787 4 6 0 3.780441 -2.040718 -0.470594 5 1 0 4.215596 -1.342803 -1.191217 6 1 0 4.601866 -2.537460 0.051023 7 1 0 3.234462 -2.801723 -1.035214 8 1 0 2.478176 -2.032797 1.246702 9 1 0 3.419580 -0.566129 1.066023 10 1 0 2.019272 0.097244 -0.898008 11 1 0 1.117888 -1.403778 -0.763049 12 6 0 -0.557790 0.568838 0.178737 13 1 0 -0.413977 0.962244 -0.818723 14 1 0 -1.050969 1.307589 0.797187 15 1 0 0.455419 -0.661708 1.616625 16 1 0 1.211514 0.881919 1.254739 17 35 0 -1.984669 -0.841203 -0.056611 18 17 0 0.966743 3.304639 -0.196729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526838 0.000000 3 C 2.546341 1.529020 0.000000 4 C 3.913085 2.550132 1.528082 0.000000 5 H 4.258565 2.831533 2.176344 1.093500 0.000000 6 H 4.719491 3.501016 2.179695 1.092509 1.766230 7 H 4.211044 2.797814 2.172734 1.093626 1.765052 8 H 2.748225 2.149069 1.095547 2.155241 3.072160 9 H 2.786228 2.157249 1.095572 2.160052 2.516346 10 H 2.147956 1.094986 2.160946 2.802728 2.642640 11 H 2.157154 1.095949 2.151433 2.753255 3.127753 12 C 1.513984 2.558334 3.911908 5.104083 5.321312 13 H 2.184493 2.704861 4.198751 5.170311 5.185069 14 H 2.179077 3.486276 4.714084 6.013398 6.222140 15 H 1.093548 2.166114 2.722951 4.161001 4.742024 16 H 1.093122 2.148491 2.845488 4.256520 4.467280 17 Br 2.956530 3.653959 4.893780 5.903111 6.323150 18 Cl 3.440169 4.015793 5.042149 6.046878 5.756975 6 7 8 9 10 6 H 0.000000 7 H 1.766221 0.000000 8 H 2.488853 2.523956 0.000000 9 H 2.512802 3.073654 1.752142 0.000000 10 H 3.809477 3.146351 3.057360 2.501668 0.000000 11 H 3.753139 2.551119 2.507020 3.056951 1.756068 12 C 6.023907 5.216851 4.138375 4.230237 2.832495 13 H 6.177626 5.246468 4.647666 4.536998 2.583643 14 H 6.877188 6.213619 4.880073 4.854781 3.710121 15 H 4.812752 4.397158 2.471493 3.016380 3.056963 16 H 4.963423 4.785960 3.178060 2.647265 2.429507 17 Br 6.802302 5.660445 4.799533 5.526471 4.197639 18 Cl 6.885174 6.567592 5.732028 4.753293 3.447751 11 12 13 14 15 11 H 0.000000 12 C 2.754283 0.000000 13 H 2.819179 1.081840 0.000000 14 H 3.806546 1.082339 1.770928 0.000000 15 H 2.579222 2.146709 3.053521 2.611286 0.000000 16 H 3.050352 2.094335 2.635891 2.347207 1.756537 17 Br 3.231316 2.019799 2.510042 2.493607 2.964113 18 Cl 4.744761 3.154327 2.789279 3.007863 4.391083 16 17 18 16 H 0.000000 17 Br 3.860619 0.000000 18 Cl 2.834827 5.091019 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9055797 0.6532828 0.3960464 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 544.5319738492 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 544.5044413205 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.709103 0.022875 0.802476 2 C 2 1.9255 1.100 1.662146 -0.650459 -0.182190 3 C 3 1.9255 1.100 2.853226 -1.318231 0.505787 4 C 4 1.9255 1.100 3.780441 -2.040718 -0.470594 5 H 5 1.4430 1.100 4.215596 -1.342803 -1.191217 6 H 6 1.4430 1.100 4.601866 -2.537460 0.051023 7 H 7 1.4430 1.100 3.234462 -2.801723 -1.035214 8 H 8 1.4430 1.100 2.478176 -2.032797 1.246702 9 H 9 1.4430 1.100 3.419580 -0.566129 1.066023 10 H 10 1.4430 1.100 2.019272 0.097244 -0.898008 11 H 11 1.4430 1.100 1.117888 -1.403778 -0.763049 12 C 12 1.9255 1.100 -0.557790 0.568838 0.178737 13 H 13 1.4430 1.100 -0.413977 0.962244 -0.818723 14 H 14 1.4430 1.100 -1.050969 1.307589 0.797187 15 H 15 1.4430 1.100 0.455419 -0.661708 1.616625 16 H 16 1.4430 1.100 1.211514 0.881919 1.254739 17 Br 17 2.0945 1.100 -1.984669 -0.841203 -0.056611 18 Cl 18 1.9735 1.100 0.966743 3.304639 -0.196729 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.14D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000217 -0.000107 0.000143 Rot= 1.000000 0.000004 -0.000017 0.000007 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7747347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 865 604. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 7.11D-15 for 1022 997. Error on total polarization charges = 0.03173 SCF Done: E(RB3LYP) = -3231.81449039 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.59691581D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.65D-02 9.80D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.19D-03 1.02D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.56D-05 1.62D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.31D-07 7.78D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.21D-09 4.02D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.86D-12 1.47D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.84D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000648565 -0.001104478 0.000410658 2 6 -0.001590536 -0.001958099 0.000132159 3 6 -0.000476201 -0.000175924 -0.000116473 4 6 0.000024030 0.000458546 -0.000083956 5 1 -0.000099828 0.000051087 -0.000051645 6 1 0.000070316 0.000155830 -0.000012593 7 1 0.000069786 -0.000045575 0.000047971 8 1 0.000065504 -0.000011688 0.000041436 9 1 -0.000099276 0.000072026 -0.000073899 10 1 -0.000232272 -0.000235030 -0.000103460 11 1 -0.000150394 -0.000249908 0.000151847 12 6 -0.000502411 -0.000330376 0.000992738 13 1 -0.000029875 0.000066259 0.000123192 14 1 -0.000034082 -0.000078749 0.000149617 15 1 -0.000060490 -0.000062861 0.000057557 16 1 0.000019442 -0.000117512 -0.000000006 17 35 0.001229055 -0.002337994 -0.000679634 18 17 0.002445795 0.005904447 -0.000985508 ------------------------------------------------------------------- Cartesian Forces: Max 0.005904447 RMS 0.001051146 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 = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 4.97999 # 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 0.707509 0.020135 0.803544 2 6 0 1.658074 -0.655501 -0.181802 3 6 0 2.852025 -1.318702 0.505489 4 6 0 3.780492 -2.039551 -0.470829 5 1 0 4.212529 -1.341192 -1.192895 6 1 0 4.604136 -2.532747 0.050650 7 1 0 3.236525 -2.803223 -1.033789 8 1 0 2.480187 -2.033245 1.248043 9 1 0 3.416649 -0.563877 1.063808 10 1 0 2.012239 0.090074 -0.901325 11 1 0 1.113150 -1.411577 -0.758393 12 6 0 -0.559059 0.568003 0.181337 13 1 0 -0.414913 0.964353 -0.814970 14 1 0 -1.052052 1.305206 0.801870 15 1 0 0.453707 -0.663415 1.618530 16 1 0 1.212215 0.878556 1.254605 17 35 0 -1.984213 -0.842133 -0.056891 18 17 0 0.968904 3.309850 -0.197595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526749 0.000000 3 C 2.545638 1.528962 0.000000 4 C 3.912743 2.550253 1.528028 0.000000 5 H 4.257246 2.831558 2.176231 1.093499 0.000000 6 H 4.718873 3.501053 2.179605 1.092508 1.766229 7 H 4.212252 2.798231 2.172790 1.093626 1.765059 8 H 2.748880 2.149071 1.095546 2.155309 3.072153 9 H 2.783568 2.156971 1.095574 2.159886 2.516018 10 H 2.147973 1.095001 2.160790 2.801311 2.640986 11 H 2.157311 1.095925 2.151676 2.755314 3.130478 12 C 1.513769 2.558224 3.911550 5.104543 5.319924 13 H 2.184254 2.705938 4.198670 5.171391 5.183780 14 H 2.178867 3.486655 4.713231 6.013371 6.220797 15 H 1.093553 2.166046 2.724003 4.162532 4.742597 16 H 1.093193 2.148344 2.842199 4.253059 4.463117 17 Br 2.954525 3.649203 4.892094 5.902285 6.319744 18 Cl 3.448599 4.024825 5.046184 6.049444 5.757075 6 7 8 9 10 6 H 0.000000 7 H 1.766218 0.000000 8 H 2.488857 2.524217 0.000000 9 H 2.512581 3.073601 1.752127 0.000000 10 H 3.808329 3.144453 3.057326 2.502352 0.000000 11 H 3.754805 2.553673 2.506203 3.056979 1.756060 12 C 6.024145 5.219976 4.140214 4.226839 2.830574 13 H 6.178176 5.251238 4.650078 4.532787 2.581257 14 H 6.876531 6.216166 4.880680 4.850914 3.710431 15 H 4.814427 4.399733 2.473927 3.016065 3.057194 16 H 4.958994 4.784356 3.175906 2.641315 2.431003 17 Br 6.802653 5.661829 4.801299 5.522925 4.189714 18 Cl 6.885672 6.573506 5.737815 4.752721 3.456985 11 12 13 14 15 11 H 0.000000 12 C 2.756467 0.000000 13 H 2.825459 1.081896 0.000000 14 H 3.808336 1.082391 1.770960 0.000000 15 H 2.577669 2.146535 3.053859 2.609542 0.000000 16 H 3.050685 2.094221 2.634017 2.348170 1.756544 17 Br 3.226457 2.018984 2.510135 2.493483 2.963517 18 Cl 4.756803 3.161643 2.792393 3.016917 4.398929 16 17 18 16 H 0.000000 17 Br 3.859785 0.000000 18 Cl 2.842407 5.097024 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9038963 0.6531831 0.3957157 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 544.4255464534 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 544.3980294027 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.707509 0.020135 0.803544 2 C 2 1.9255 1.100 1.658074 -0.655501 -0.181802 3 C 3 1.9255 1.100 2.852025 -1.318702 0.505489 4 C 4 1.9255 1.100 3.780492 -2.039551 -0.470829 5 H 5 1.4430 1.100 4.212529 -1.341192 -1.192895 6 H 6 1.4430 1.100 4.604136 -2.532747 0.050650 7 H 7 1.4430 1.100 3.236525 -2.803223 -1.033789 8 H 8 1.4430 1.100 2.480187 -2.033245 1.248043 9 H 9 1.4430 1.100 3.416649 -0.563877 1.063808 10 H 10 1.4430 1.100 2.012239 0.090074 -0.901325 11 H 11 1.4430 1.100 1.113150 -1.411577 -0.758393 12 C 12 1.9255 1.100 -0.559059 0.568003 0.181337 13 H 13 1.4430 1.100 -0.414913 0.964353 -0.814970 14 H 14 1.4430 1.100 -1.052052 1.305206 0.801870 15 H 15 1.4430 1.100 0.453707 -0.663415 1.618530 16 H 16 1.4430 1.100 1.212215 0.878556 1.254605 17 Br 17 2.0945 1.100 -1.984213 -0.842133 -0.056891 18 Cl 18 1.9735 1.100 0.968904 3.309850 -0.197595 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.14D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000209 -0.000100 0.000149 Rot= 1.000000 0.000005 -0.000019 0.000007 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7747347. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 419. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 874 601. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-14 for 1005 997. Error on total polarization charges = 0.03172 SCF Done: E(RB3LYP) = -3231.81463423 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.59058635D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.65D-02 9.77D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.17D-03 1.02D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.52D-05 1.61D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.23D-07 7.71D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.18D-09 3.96D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.81D-12 1.44D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.79D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000575624 -0.000997095 0.000408469 2 6 -0.001532890 -0.001910924 0.000154996 3 6 -0.000445930 -0.000184814 -0.000108088 4 6 0.000018813 0.000433142 -0.000099137 5 1 -0.000100029 0.000048040 -0.000052840 6 1 0.000069068 0.000151916 -0.000015734 7 1 0.000067327 -0.000045772 0.000047017 8 1 0.000065996 -0.000011951 0.000040881 9 1 -0.000094142 0.000068076 -0.000072300 10 1 -0.000225351 -0.000231336 -0.000100880 11 1 -0.000147449 -0.000243652 0.000155021 12 6 -0.000472873 -0.000306886 0.000998837 13 1 -0.000030672 0.000066955 0.000123065 14 1 -0.000034308 -0.000078240 0.000149621 15 1 -0.000049435 -0.000047357 0.000064074 16 1 0.000023871 -0.000102744 -0.000009881 17 35 0.001079359 -0.002349992 -0.000735945 18 17 0.002384268 0.005742637 -0.000947173 ------------------------------------------------------------------- Cartesian Forces: Max 0.005742637 RMS 0.001022265 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 = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 5.07222 # 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 0.706045 0.017582 0.804640 2 6 0 1.654031 -0.660561 -0.181342 3 6 0 2.850866 -1.319207 0.505202 4 6 0 3.780527 -2.038415 -0.471112 5 1 0 4.209365 -1.339627 -1.194665 6 1 0 4.606434 -2.528019 0.050173 7 1 0 3.238566 -2.804775 -1.032351 8 1 0 2.482271 -2.033711 1.249408 9 1 0 3.413792 -0.561677 1.061573 10 1 0 2.005211 0.082805 -0.904642 11 1 0 1.108366 -1.419405 -0.753530 12 6 0 -0.560296 0.567198 0.184027 13 1 0 -0.415897 0.966532 -0.811113 14 1 0 -1.053172 1.302759 0.806690 15 1 0 0.452272 -0.664715 1.620692 16 1 0 1.213061 0.875534 1.254177 17 35 0 -1.983798 -0.843093 -0.057201 18 17 0 0.971075 3.315071 -0.198454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526668 0.000000 3 C 2.544980 1.528912 0.000000 4 C 3.912429 2.550379 1.527979 0.000000 5 H 4.255877 2.831552 2.176118 1.093498 0.000000 6 H 4.718299 3.501098 2.179518 1.092507 1.766228 7 H 4.213537 2.798682 2.172854 1.093626 1.765065 8 H 2.749654 2.149086 1.095545 2.155384 3.072149 9 H 2.780907 2.156705 1.095576 2.159716 2.515701 10 H 2.147960 1.095026 2.160655 2.799869 2.639265 11 H 2.157473 1.095898 2.151918 2.757422 3.133235 12 C 1.513559 2.558150 3.911228 5.105015 5.318500 13 H 2.184015 2.707147 4.198694 5.172551 5.182522 14 H 2.178653 3.487088 4.712442 6.013391 6.219479 15 H 1.093559 2.166003 2.725056 4.164130 4.743152 16 H 1.093265 2.148199 2.839059 4.249659 4.458880 17 Br 2.952760 3.644520 4.890497 5.901488 6.316300 18 Cl 3.456859 4.033903 5.050276 6.052040 5.757185 6 7 8 9 10 6 H 0.000000 7 H 1.766215 0.000000 8 H 2.488891 2.524470 0.000000 9 H 2.512336 3.073550 1.752112 0.000000 10 H 3.807156 3.142545 3.057312 2.503090 0.000000 11 H 3.756520 2.556314 2.505344 3.057006 1.756075 12 C 6.024400 5.223134 4.142098 4.223484 2.828722 13 H 6.178796 5.256121 4.652589 4.528675 2.579048 14 H 6.875924 6.218756 4.881330 4.847149 3.710883 15 H 4.816171 4.402491 2.476468 3.015598 3.057404 16 H 4.954673 4.782840 3.174055 2.635505 2.432370 17 Br 6.803063 5.663233 4.803183 5.519495 4.181822 18 Cl 6.886172 6.579470 5.743648 4.752232 3.466365 11 12 13 14 15 11 H 0.000000 12 C 2.758630 0.000000 13 H 2.831853 1.081953 0.000000 14 H 3.810080 1.082444 1.771003 0.000000 15 H 2.576228 2.146372 3.054237 2.607665 0.000000 16 H 3.050999 2.094060 2.631959 2.349165 1.756560 17 Br 3.221567 2.018284 2.510268 2.493402 2.963373 18 Cl 4.768881 3.168943 2.795475 3.026102 4.406490 16 17 18 16 H 0.000000 17 Br 3.859184 0.000000 18 Cl 2.849568 5.103094 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9022110 0.6530556 0.3953750 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 544.3103923495 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 544.2828911648 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.706045 0.017582 0.804640 2 C 2 1.9255 1.100 1.654031 -0.660561 -0.181342 3 C 3 1.9255 1.100 2.850866 -1.319207 0.505202 4 C 4 1.9255 1.100 3.780527 -2.038415 -0.471112 5 H 5 1.4430 1.100 4.209365 -1.339627 -1.194665 6 H 6 1.4430 1.100 4.606434 -2.528019 0.050173 7 H 7 1.4430 1.100 3.238566 -2.804775 -1.032351 8 H 8 1.4430 1.100 2.482271 -2.033711 1.249408 9 H 9 1.4430 1.100 3.413792 -0.561677 1.061573 10 H 10 1.4430 1.100 2.005211 0.082805 -0.904642 11 H 11 1.4430 1.100 1.108366 -1.419405 -0.753530 12 C 12 1.9255 1.100 -0.560296 0.567198 0.184027 13 H 13 1.4430 1.100 -0.415897 0.966532 -0.811113 14 H 14 1.4430 1.100 -1.053172 1.302759 0.806690 15 H 15 1.4430 1.100 0.452272 -0.664715 1.620692 16 H 16 1.4430 1.100 1.213061 0.875534 1.254177 17 Br 17 2.0945 1.100 -1.983798 -0.843093 -0.057201 18 Cl 18 1.9735 1.100 0.971075 3.315071 -0.198454 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.14D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000201 -0.000092 0.000155 Rot= 1.000000 0.000006 -0.000020 0.000007 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7747347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 921 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-14 for 1377 998. Error on total polarization charges = 0.03172 SCF Done: E(RB3LYP) = -3231.81477375 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.58415071D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.64D-02 9.75D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.16D-03 1.02D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.47D-05 1.60D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.15D-07 7.66D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.16D-09 3.89D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.77D-12 1.42D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.76D-15 5.68D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000513623 -0.000902277 0.000407396 2 6 -0.001476004 -0.001857326 0.000175931 3 6 -0.000417389 -0.000189707 -0.000101017 4 6 0.000011880 0.000408387 -0.000113310 5 1 -0.000100011 0.000044886 -0.000053895 6 1 0.000067443 0.000147803 -0.000018607 7 1 0.000064577 -0.000045793 0.000046072 8 1 0.000066181 -0.000011832 0.000040209 9 1 -0.000089095 0.000064436 -0.000070763 10 1 -0.000218445 -0.000226084 -0.000096789 11 1 -0.000143788 -0.000236273 0.000156428 12 6 -0.000449083 -0.000288156 0.001000671 13 1 -0.000031343 0.000066767 0.000122632 14 1 -0.000034496 -0.000077627 0.000148965 15 1 -0.000039768 -0.000034009 0.000069480 16 1 0.000027110 -0.000089692 -0.000018201 17 35 0.000952825 -0.002350793 -0.000783977 18 17 0.002323027 0.005577290 -0.000911225 ------------------------------------------------------------------- Cartesian Forces: Max 0.005577290 RMS 0.000993684 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 5.16444 # 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 0.704694 0.015196 0.805770 2 6 0 1.650017 -0.665623 -0.180812 3 6 0 2.849746 -1.319737 0.504925 4 6 0 3.780541 -2.037312 -0.471440 5 1 0 4.206107 -1.338115 -1.196527 6 1 0 4.608749 -2.523282 0.049592 7 1 0 3.240575 -2.806376 -1.030900 8 1 0 2.484420 -2.034183 1.250794 9 1 0 3.411008 -0.559524 1.059317 10 1 0 1.998190 0.075492 -0.907918 11 1 0 1.103556 -1.427228 -0.748500 12 6 0 -0.561512 0.566415 0.186803 13 1 0 -0.416930 0.968767 -0.807156 14 1 0 -1.054335 1.300252 0.811630 15 1 0 0.451082 -0.665655 1.623090 16 1 0 1.214022 0.872821 1.253491 17 35 0 -1.983420 -0.844083 -0.057539 18 17 0 0.973257 3.320299 -0.199308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526596 0.000000 3 C 2.544366 1.528873 0.000000 4 C 3.912146 2.550515 1.527934 0.000000 5 H 4.254473 2.831523 2.176004 1.093497 0.000000 6 H 4.717767 3.501154 2.179436 1.092507 1.766226 7 H 4.214892 2.799170 2.172925 1.093626 1.765071 8 H 2.750532 2.149112 1.095545 2.155465 3.072149 9 H 2.778259 2.156448 1.095577 2.159545 2.515397 10 H 2.147904 1.095061 2.160541 2.798433 2.637513 11 H 2.157645 1.095870 2.152163 2.759567 3.135999 12 C 1.513355 2.558108 3.910940 5.105497 5.317051 13 H 2.183774 2.708469 4.198807 5.173777 5.181292 14 H 2.178437 3.487567 4.711715 6.013453 6.218193 15 H 1.093567 2.165988 2.726115 4.165788 4.743696 16 H 1.093339 2.148052 2.836063 4.246325 4.454593 17 Br 2.951207 3.639905 4.888978 5.900708 6.312813 18 Cl 3.464970 4.043009 5.054413 6.054659 5.757307 6 7 8 9 10 6 H 0.000000 7 H 1.766212 0.000000 8 H 2.488951 2.524714 0.000000 9 H 2.512066 3.073500 1.752099 0.000000 10 H 3.805978 3.140670 3.057317 2.503860 0.000000 11 H 3.758279 2.559033 2.504467 3.057032 1.756119 12 C 6.024671 5.226317 4.144019 4.220182 2.826923 13 H 6.179472 5.261094 4.655180 4.524655 2.576994 14 H 6.875364 6.221379 4.882019 4.843490 3.711440 15 H 4.817973 4.405407 2.479099 3.015006 3.057587 16 H 4.950461 4.781407 3.172474 2.629840 2.433586 17 Br 6.803520 5.664641 4.805171 5.516176 4.173965 18 Cl 6.886668 6.585471 5.749512 4.751820 3.475829 11 12 13 14 15 11 H 0.000000 12 C 2.760771 0.000000 13 H 2.838329 1.082010 0.000000 14 H 3.811777 1.082497 1.771055 0.000000 15 H 2.574908 2.146221 3.054648 2.605674 0.000000 16 H 3.051294 2.093856 2.629730 2.350188 1.756585 17 Br 3.216661 2.017679 2.510427 2.493357 2.963638 18 Cl 4.780963 3.176237 2.798536 3.035410 4.413800 16 17 18 16 H 0.000000 17 Br 3.858782 0.000000 18 Cl 2.856351 5.109219 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9005272 0.6529026 0.3950261 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 544.1877918905 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 544.1603069090 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.704694 0.015196 0.805770 2 C 2 1.9255 1.100 1.650017 -0.665623 -0.180812 3 C 3 1.9255 1.100 2.849746 -1.319737 0.504925 4 C 4 1.9255 1.100 3.780541 -2.037312 -0.471440 5 H 5 1.4430 1.100 4.206107 -1.338115 -1.196527 6 H 6 1.4430 1.100 4.608749 -2.523282 0.049592 7 H 7 1.4430 1.100 3.240575 -2.806376 -1.030900 8 H 8 1.4430 1.100 2.484420 -2.034183 1.250794 9 H 9 1.4430 1.100 3.411008 -0.559524 1.059317 10 H 10 1.4430 1.100 1.998190 0.075492 -0.907918 11 H 11 1.4430 1.100 1.103556 -1.427228 -0.748500 12 C 12 1.9255 1.100 -0.561512 0.566415 0.186803 13 H 13 1.4430 1.100 -0.416930 0.968767 -0.807156 14 H 14 1.4430 1.100 -1.054335 1.300252 0.811630 15 H 15 1.4430 1.100 0.451082 -0.665655 1.623090 16 H 16 1.4430 1.100 1.214022 0.872821 1.253491 17 Br 17 2.0945 1.100 -1.983420 -0.844083 -0.057539 18 Cl 18 1.9735 1.100 0.973257 3.320299 -0.199308 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.13D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000195 -0.000085 0.000161 Rot= 1.000000 0.000006 -0.000021 0.000007 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7795632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 17. Iteration 1 A*A^-1 deviation from orthogonality is 1.39D-15 for 941 366. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 17. Iteration 1 A^-1*A deviation from orthogonality is 5.67D-14 for 1026 1000. Error on total polarization charges = 0.03172 SCF Done: E(RB3LYP) = -3231.81490899 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.58570907D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.63D-02 9.73D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.14D-03 1.01D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.42D-05 1.57D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.08D-07 7.62D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.14D-09 3.82D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.75D-12 1.42D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.73D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000461168 -0.000818693 0.000407612 2 6 -0.001419302 -0.001796396 0.000195313 3 6 -0.000390859 -0.000191060 -0.000095100 4 6 0.000003120 0.000384494 -0.000126575 5 1 -0.000099807 0.000041670 -0.000054811 6 1 0.000065448 0.000143535 -0.000021227 7 1 0.000061567 -0.000045631 0.000045124 8 1 0.000066026 -0.000011404 0.000039395 9 1 -0.000084161 0.000061035 -0.000069228 10 1 -0.000211524 -0.000220259 -0.000091527 11 1 -0.000139574 -0.000227884 0.000156273 12 6 -0.000429320 -0.000272835 0.000998795 13 1 -0.000031778 0.000066027 0.000121883 14 1 -0.000034740 -0.000077150 0.000147641 15 1 -0.000031479 -0.000022761 0.000073741 16 1 0.000029259 -0.000078328 -0.000024825 17 35 0.000845825 -0.002342754 -0.000824424 18 17 0.002262468 0.005408395 -0.000878059 ------------------------------------------------------------------- Cartesian Forces: Max 0.005408395 RMS 0.000965153 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 5.25667 # 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 0.703437 0.012956 0.806939 2 6 0 1.646034 -0.670668 -0.180211 3 6 0 2.848663 -1.320283 0.504654 4 6 0 3.780526 -2.036240 -0.471817 5 1 0 4.202753 -1.336659 -1.198483 6 1 0 4.611070 -2.518539 0.048910 7 1 0 3.242541 -2.808024 -1.029434 8 1 0 2.486628 -2.034654 1.252197 9 1 0 3.408299 -0.557414 1.057040 10 1 0 1.991183 0.068172 -0.911124 11 1 0 1.098736 -1.435014 -0.743331 12 6 0 -0.562716 0.565645 0.189660 13 1 0 -0.418006 0.971046 -0.803104 14 1 0 -1.055544 1.297684 0.816680 15 1 0 0.450112 -0.666282 1.625699 16 1 0 1.215074 0.870382 1.252590 17 35 0 -1.983072 -0.845100 -0.057905 18 17 0 0.975453 3.325531 -0.200158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526530 0.000000 3 C 2.543796 1.528842 0.000000 4 C 3.911892 2.550663 1.527894 0.000000 5 H 4.253045 2.831473 2.175892 1.093496 0.000000 6 H 4.717274 3.501223 2.179357 1.092507 1.766225 7 H 4.216307 2.799698 2.173002 1.093625 1.765078 8 H 2.751497 2.149151 1.095544 2.155551 3.072152 9 H 2.775635 2.156199 1.095579 2.159371 2.515108 10 H 2.147808 1.095101 2.160441 2.797014 2.635748 11 H 2.157827 1.095840 2.152411 2.761737 3.138751 12 C 1.513156 2.558095 3.910684 5.105988 5.315581 13 H 2.183531 2.709885 4.198993 5.175055 5.180081 14 H 2.178218 3.488083 4.711045 6.013556 6.216940 15 H 1.093575 2.166001 2.727179 4.167496 4.744231 16 H 1.093415 2.147901 2.833203 4.243062 4.450283 17 Br 2.949838 3.635354 4.887529 5.899933 6.309278 18 Cl 3.472951 4.052120 5.058583 6.057295 5.757442 6 7 8 9 10 6 H 0.000000 7 H 1.766210 0.000000 8 H 2.489035 2.524945 0.000000 9 H 2.511772 3.073450 1.752085 0.000000 10 H 3.804805 3.138853 3.057336 2.504645 0.000000 11 H 3.760074 2.561818 2.503587 3.057058 1.756185 12 C 6.024953 5.229514 4.145967 4.216938 2.825174 13 H 6.180189 5.266137 4.657832 4.520723 2.575081 14 H 6.874849 6.224027 4.882739 4.839944 3.712083 15 H 4.819823 4.408453 2.481803 3.014315 3.057743 16 H 4.946354 4.780056 3.171134 2.624324 2.434655 17 Br 6.804008 5.666037 4.807248 5.512962 4.166144 18 Cl 6.887155 6.591501 5.755395 4.751478 3.485336 11 12 13 14 15 11 H 0.000000 12 C 2.762885 0.000000 13 H 2.844856 1.082068 0.000000 14 H 3.813424 1.082551 1.771115 0.000000 15 H 2.573707 2.146083 3.055087 2.603589 0.000000 16 H 3.051572 2.093615 2.627349 2.351236 1.756620 17 Br 3.211752 2.017152 2.510605 2.493337 2.964268 18 Cl 4.793019 3.183534 2.801583 3.044843 4.420894 16 17 18 16 H 0.000000 17 Br 3.858551 0.000000 18 Cl 2.862804 5.115395 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8988480 0.6527262 0.3946703 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 544.0588595853 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 544.0313911009 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.703437 0.012956 0.806939 2 C 2 1.9255 1.100 1.646034 -0.670668 -0.180211 3 C 3 1.9255 1.100 2.848663 -1.320283 0.504654 4 C 4 1.9255 1.100 3.780526 -2.036240 -0.471817 5 H 5 1.4430 1.100 4.202753 -1.336659 -1.198483 6 H 6 1.4430 1.100 4.611070 -2.518539 0.048910 7 H 7 1.4430 1.100 3.242541 -2.808024 -1.029434 8 H 8 1.4430 1.100 2.486628 -2.034654 1.252197 9 H 9 1.4430 1.100 3.408299 -0.557414 1.057040 10 H 10 1.4430 1.100 1.991183 0.068172 -0.911124 11 H 11 1.4430 1.100 1.098736 -1.435014 -0.743331 12 C 12 1.9255 1.100 -0.562716 0.565645 0.189660 13 H 13 1.4430 1.100 -0.418006 0.971046 -0.803104 14 H 14 1.4430 1.100 -1.055544 1.297684 0.816680 15 H 15 1.4430 1.100 0.450112 -0.666282 1.625699 16 H 16 1.4430 1.100 1.215074 0.870382 1.252590 17 Br 17 2.0945 1.100 -1.983072 -0.845100 -0.057905 18 Cl 18 1.9735 1.100 0.975453 3.325531 -0.200158 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.13D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000191 -0.000078 0.000166 Rot= 1.000000 0.000006 -0.000022 0.000007 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7834368. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 929 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 4.62D-14 for 1014 1005. Error on total polarization charges = 0.03172 SCF Done: E(RB3LYP) = -3231.81503994 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.59191934D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.63D-02 9.71D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.12D-03 1.01D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.38D-05 1.54D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 5.01D-07 7.60D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.12D-09 3.74D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.73D-12 1.43D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.71D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416677 -0.000744595 0.000408993 2 6 -0.001362567 -0.001729136 0.000213496 3 6 -0.000366232 -0.000189247 -0.000089866 4 6 -0.000007537 0.000361605 -0.000138979 5 1 -0.000099454 0.000038444 -0.000055576 6 1 0.000063104 0.000139128 -0.000023630 7 1 0.000058291 -0.000045271 0.000044154 8 1 0.000065517 -0.000010725 0.000038450 9 1 -0.000079307 0.000057812 -0.000067626 10 1 -0.000203874 -0.000214851 -0.000085915 11 1 -0.000134918 -0.000218694 0.000154986 12 6 -0.000412512 -0.000260077 0.000993723 13 1 -0.000031999 0.000064929 0.000120872 14 1 -0.000035050 -0.000076548 0.000145808 15 1 -0.000024428 -0.000013496 0.000076872 16 1 0.000030412 -0.000068518 -0.000029739 17 35 0.000755345 -0.002327838 -0.000858147 18 17 0.002201886 0.005237078 -0.000847878 ------------------------------------------------------------------- Cartesian Forces: Max 0.005237078 RMS 0.000936633 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 5.34889 # 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 0.702259 0.010849 0.808151 2 6 0 1.642084 -0.675682 -0.179536 3 6 0 2.847613 -1.320840 0.504390 4 6 0 3.780477 -2.035198 -0.472242 5 1 0 4.199301 -1.335264 -1.200534 6 1 0 4.613384 -2.513795 0.048124 7 1 0 3.244451 -2.809713 -1.027955 8 1 0 2.488889 -2.035116 1.253616 9 1 0 3.405667 -0.555345 1.054743 10 1 0 1.984213 0.060846 -0.914254 11 1 0 1.093917 -1.442742 -0.738044 12 6 0 -0.563914 0.564884 0.192594 13 1 0 -0.419123 0.973362 -0.798958 14 1 0 -1.056807 1.295054 0.821834 15 1 0 0.449336 -0.666639 1.628495 16 1 0 1.216190 0.868187 1.251516 17 35 0 -1.982750 -0.846142 -0.058296 18 17 0 0.977661 3.330765 -0.201007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526473 0.000000 3 C 2.543268 1.528818 0.000000 4 C 3.911667 2.550821 1.527858 0.000000 5 H 4.251604 2.831403 2.175783 1.093495 0.000000 6 H 4.716817 3.501302 2.179281 1.092506 1.766224 7 H 4.217772 2.800266 2.173087 1.093625 1.765084 8 H 2.752537 2.149201 1.095542 2.155640 3.072158 9 H 2.773048 2.155957 1.095580 2.159196 2.514836 10 H 2.147692 1.095142 2.160340 2.795593 2.633951 11 H 2.158017 1.095809 2.152661 2.763921 3.141473 12 C 1.512964 2.558107 3.910459 5.106483 5.314093 13 H 2.183283 2.711384 4.199244 5.176371 5.178886 14 H 2.178000 3.488632 4.710432 6.013695 6.215723 15 H 1.093584 2.166035 2.728246 4.169238 4.744755 16 H 1.093493 2.147750 2.830474 4.239877 4.445976 17 Br 2.948634 3.630865 4.886140 5.899152 6.305688 18 Cl 3.480817 4.061223 5.062779 6.059943 5.757590 6 7 8 9 10 6 H 0.000000 7 H 1.766208 0.000000 8 H 2.489141 2.525162 0.000000 9 H 2.511451 3.073402 1.752072 0.000000 10 H 3.803616 3.137076 3.057355 2.505429 0.000000 11 H 3.761896 2.564655 2.502711 3.057081 1.756261 12 C 6.025243 5.232714 4.147936 4.213762 2.823494 13 H 6.180934 5.271231 4.660530 4.516876 2.573325 14 H 6.874375 6.226689 4.883486 4.836517 3.712825 15 H 4.821706 4.411594 2.484560 3.013548 3.057884 16 H 4.942356 4.778785 3.170006 2.618964 2.435615 17 Br 6.804512 5.667406 4.809401 5.509851 4.158376 18 Cl 6.887629 6.597549 5.761286 4.751207 3.494887 11 12 13 14 15 11 H 0.000000 12 C 2.764969 0.000000 13 H 2.851414 1.082125 0.000000 14 H 3.815017 1.082605 1.771184 0.000000 15 H 2.572611 2.145958 3.055544 2.601425 0.000000 16 H 3.051834 2.093341 2.624834 2.352309 1.756664 17 Br 3.206848 2.016690 2.510798 2.493335 2.965220 18 Cl 4.805027 3.190842 2.804621 3.054404 4.427804 16 17 18 16 H 0.000000 17 Br 3.858465 0.000000 18 Cl 2.868974 5.121617 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8971756 0.6525279 0.3943088 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 543.9244573062 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 543.8970055872 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.702259 0.010849 0.808151 2 C 2 1.9255 1.100 1.642084 -0.675682 -0.179536 3 C 3 1.9255 1.100 2.847613 -1.320840 0.504390 4 C 4 1.9255 1.100 3.780477 -2.035198 -0.472242 5 H 5 1.4430 1.100 4.199301 -1.335264 -1.200534 6 H 6 1.4430 1.100 4.613384 -2.513795 0.048124 7 H 7 1.4430 1.100 3.244451 -2.809713 -1.027955 8 H 8 1.4430 1.100 2.488889 -2.035116 1.253616 9 H 9 1.4430 1.100 3.405667 -0.555345 1.054743 10 H 10 1.4430 1.100 1.984213 0.060846 -0.914254 11 H 11 1.4430 1.100 1.093917 -1.442742 -0.738044 12 C 12 1.9255 1.100 -0.563914 0.564884 0.192594 13 H 13 1.4430 1.100 -0.419123 0.973362 -0.798958 14 H 14 1.4430 1.100 -1.056807 1.295054 0.821834 15 H 15 1.4430 1.100 0.449336 -0.666639 1.628495 16 H 16 1.4430 1.100 1.216190 0.868187 1.251516 17 Br 17 2.0945 1.100 -1.982750 -0.846142 -0.058296 18 Cl 18 1.9735 1.100 0.977661 3.330765 -0.201007 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.13D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000187 -0.000072 0.000171 Rot= 1.000000 0.000006 -0.000023 0.000007 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7853772. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 914 486. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-13 for 1017 1008. Error on total polarization charges = 0.03172 SCF Done: E(RB3LYP) = -3231.81516661 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.59771598D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.62D-02 9.68D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.10D-03 1.00D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.34D-05 1.50D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.95D-07 7.60D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.10D-09 3.73D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.71D-12 1.43D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.70D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378233 -0.000678213 0.000410435 2 6 -0.001305892 -0.001659489 0.000230543 3 6 -0.000343152 -0.000185353 -0.000084333 4 6 -0.000019964 0.000339673 -0.000150394 5 1 -0.000099006 0.000035269 -0.000056161 6 1 0.000060473 0.000134573 -0.000025878 7 1 0.000054757 -0.000044701 0.000043147 8 1 0.000064791 -0.000009889 0.000037502 9 1 -0.000074541 0.000054755 -0.000065942 10 1 -0.000196381 -0.000208496 -0.000080500 11 1 -0.000129969 -0.000209221 0.000153080 12 6 -0.000397952 -0.000249104 0.000985994 13 1 -0.000032085 0.000063629 0.000119654 14 1 -0.000036123 -0.000076615 0.000144826 15 1 -0.000018399 -0.000005961 0.000078930 16 1 0.000030782 -0.000060082 -0.000033155 17 35 0.000678930 -0.002307593 -0.000885838 18 17 0.002141963 0.005066820 -0.000821909 ------------------------------------------------------------------- Cartesian Forces: Max 0.005066820 RMS 0.000908555 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 5.44112 # 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 0.701151 0.008862 0.809407 2 6 0 1.638171 -0.680652 -0.178789 3 6 0 2.846597 -1.321401 0.504134 4 6 0 3.780385 -2.034187 -0.472714 5 1 0 4.195751 -1.333932 -1.202676 6 1 0 4.615680 -2.509060 0.047235 7 1 0 3.246292 -2.811438 -1.026464 8 1 0 2.491197 -2.035562 1.255050 9 1 0 3.403117 -0.553315 1.052428 10 1 0 1.977282 0.053533 -0.917302 11 1 0 1.089114 -1.450392 -0.732651 12 6 0 -0.565113 0.564128 0.195607 13 1 0 -0.420287 0.975725 -0.794711 14 1 0 -1.058140 1.292332 0.827113 15 1 0 0.448734 -0.666767 1.631452 16 1 0 1.217350 0.866209 1.250308 17 35 0 -1.982450 -0.847211 -0.058714 18 17 0 0.979882 3.335999 -0.201860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526423 0.000000 3 C 2.542779 1.528802 0.000000 4 C 3.911465 2.550985 1.527827 0.000000 5 H 4.250153 2.831313 2.175678 1.093494 0.000000 6 H 4.716394 3.501388 2.179208 1.092506 1.766222 7 H 4.219272 2.800866 2.173177 1.093624 1.765090 8 H 2.753639 2.149262 1.095541 2.155732 3.072166 9 H 2.770509 2.155723 1.095581 2.159021 2.514582 10 H 2.147564 1.095183 2.160239 2.794175 2.632129 11 H 2.158212 1.095777 2.152910 2.766103 3.144150 12 C 1.512777 2.558146 3.910265 5.106980 5.312593 13 H 2.183035 2.712968 4.199561 5.177730 5.177717 14 H 2.177778 3.489212 4.709871 6.013868 6.214554 15 H 1.093593 2.166085 2.729311 4.171001 4.745263 16 H 1.093571 2.147600 2.827871 4.236773 4.441691 17 Br 2.947577 3.626439 4.884808 5.898354 6.302041 18 Cl 3.488581 4.070303 5.066994 6.062596 5.757752 6 7 8 9 10 6 H 0.000000 7 H 1.766206 0.000000 8 H 2.489267 2.525364 0.000000 9 H 2.511107 3.073354 1.752059 0.000000 10 H 3.802415 3.135341 3.057375 2.506213 0.000000 11 H 3.763731 2.567526 2.501843 3.057101 1.756340 12 C 6.025538 5.235906 4.149920 4.210661 2.821887 13 H 6.181711 5.276373 4.663272 4.513125 2.571731 14 H 6.873938 6.229351 4.884240 4.833218 3.713677 15 H 4.823611 4.414800 2.487354 3.012726 3.058012 16 H 4.938468 4.777591 3.169066 2.613768 2.436487 17 Br 6.805020 5.668728 4.811618 5.506845 4.150662 18 Cl 6.888091 6.603603 5.767177 4.751007 3.504461 11 12 13 14 15 11 H 0.000000 12 C 2.767024 0.000000 13 H 2.858003 1.082181 0.000000 14 H 3.816556 1.082662 1.771274 0.000000 15 H 2.571602 2.145842 3.056017 2.599173 0.000000 16 H 3.052083 2.093040 2.622203 2.353408 1.756717 17 Br 3.201957 2.016284 2.511004 2.493327 2.966458 18 Cl 4.816971 3.198165 2.807640 3.064131 4.434556 16 17 18 16 H 0.000000 17 Br 3.858505 0.000000 18 Cl 2.874900 5.127880 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8955121 0.6523092 0.3939426 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 543.7853255899 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 543.7578908873 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.701151 0.008862 0.809407 2 C 2 1.9255 1.100 1.638171 -0.680652 -0.178789 3 C 3 1.9255 1.100 2.846597 -1.321401 0.504134 4 C 4 1.9255 1.100 3.780385 -2.034187 -0.472714 5 H 5 1.4430 1.100 4.195751 -1.333932 -1.202676 6 H 6 1.4430 1.100 4.615680 -2.509060 0.047235 7 H 7 1.4430 1.100 3.246292 -2.811438 -1.026464 8 H 8 1.4430 1.100 2.491197 -2.035562 1.255050 9 H 9 1.4430 1.100 3.403117 -0.553315 1.052428 10 H 10 1.4430 1.100 1.977282 0.053533 -0.917302 11 H 11 1.4430 1.100 1.089114 -1.450392 -0.732651 12 C 12 1.9255 1.100 -0.565113 0.564128 0.195607 13 H 13 1.4430 1.100 -0.420287 0.975725 -0.794711 14 H 14 1.4430 1.100 -1.058140 1.292332 0.827113 15 H 15 1.4430 1.100 0.448734 -0.666767 1.631452 16 H 16 1.4430 1.100 1.217350 0.866209 1.250308 17 Br 17 2.0945 1.100 -1.982450 -0.847211 -0.058714 18 Cl 18 1.9735 1.100 0.979882 3.335999 -0.201860 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.13D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000184 -0.000066 0.000177 Rot= 1.000000 0.000006 -0.000024 0.000007 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7844067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1015 51. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-15 for 1023 1007. Error on total polarization charges = 0.03172 SCF Done: E(RB3LYP) = -3231.81528912 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.60314350D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.62D-02 9.66D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.08D-03 9.97D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.31D-05 1.47D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.90D-07 7.62D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.08D-09 3.78D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.69D-12 1.44D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.68D-15 5.97D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000344793 -0.000619096 0.000411635 2 6 -0.001250183 -0.001588665 0.000246111 3 6 -0.000321395 -0.000179482 -0.000078655 4 6 -0.000033822 0.000318626 -0.000160774 5 1 -0.000098464 0.000032166 -0.000056562 6 1 0.000057614 0.000129863 -0.000027985 7 1 0.000050987 -0.000043941 0.000042104 8 1 0.000063861 -0.000008898 0.000036560 9 1 -0.000069880 0.000051891 -0.000064209 10 1 -0.000188939 -0.000202002 -0.000075493 11 1 -0.000124960 -0.000199785 0.000150824 12 6 -0.000386243 -0.000239678 0.000978919 13 1 -0.000032356 0.000062760 0.000118757 14 1 -0.000036378 -0.000076347 0.000142879 15 1 -0.000013212 0.000000112 0.000080138 16 1 0.000030568 -0.000052900 -0.000035382 17 35 0.000614596 -0.002284248 -0.000908994 18 17 0.002082999 0.004899624 -0.000799873 ------------------------------------------------------------------- Cartesian Forces: Max 0.004899624 RMS 0.000881266 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 5.53335 # 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 0.700104 0.006983 0.810709 2 6 0 1.634299 -0.685570 -0.177969 3 6 0 2.845612 -1.321960 0.503887 4 6 0 3.780244 -2.033206 -0.473234 5 1 0 4.192103 -1.332667 -1.204906 6 1 0 4.617945 -2.504344 0.046240 7 1 0 3.248048 -2.813190 -1.024963 8 1 0 2.493545 -2.035983 1.256500 9 1 0 3.400652 -0.551321 1.050097 10 1 0 1.970395 0.046237 -0.920271 11 1 0 1.084333 -1.457956 -0.727161 12 6 0 -0.566317 0.563374 0.198699 13 1 0 -0.421497 0.978132 -0.790362 14 1 0 -1.059535 1.289532 0.832507 15 1 0 0.448291 -0.666700 1.634547 16 1 0 1.218540 0.864421 1.248997 17 35 0 -1.982168 -0.848303 -0.059155 18 17 0 0.982116 3.341233 -0.202719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526379 0.000000 3 C 2.542328 1.528791 0.000000 4 C 3.911284 2.551154 1.527800 0.000000 5 H 4.248697 2.831201 2.175575 1.093493 0.000000 6 H 4.716000 3.501479 2.179137 1.092506 1.766221 7 H 4.220792 2.801491 2.173271 1.093624 1.765097 8 H 2.754790 2.149331 1.095539 2.155825 3.072177 9 H 2.768026 2.155498 1.095582 2.158846 2.514347 10 H 2.147434 1.095223 2.160138 2.792755 2.630282 11 H 2.158407 1.095744 2.153155 2.768271 3.146772 12 C 1.512597 2.558213 3.910101 5.107476 5.311087 13 H 2.182784 2.714632 4.199941 5.179126 5.176576 14 H 2.177553 3.489819 4.709359 6.014068 6.213428 15 H 1.093603 2.166146 2.730368 4.172768 4.745750 16 H 1.093651 2.147454 2.825388 4.233751 4.437445 17 Br 2.946653 3.622076 4.883527 5.897529 6.298332 18 Cl 3.496254 4.079350 5.071221 6.065253 5.757929 6 7 8 9 10 6 H 0.000000 7 H 1.766205 0.000000 8 H 2.489411 2.525550 0.000000 9 H 2.510744 3.073308 1.752047 0.000000 10 H 3.801201 3.133637 3.057394 2.507003 0.000000 11 H 3.765566 2.570410 2.500980 3.057117 1.756415 12 C 6.025837 5.239076 4.151910 4.207644 2.820360 13 H 6.182517 5.281546 4.666048 4.509472 2.570301 14 H 6.873536 6.231998 4.884998 4.830047 3.714632 15 H 4.825523 4.418038 2.490165 3.011865 3.058133 16 H 4.934690 4.776466 3.168286 2.608735 2.437301 17 Br 6.805518 5.669985 4.813891 5.503943 4.143003 18 Cl 6.888542 6.609649 5.773058 4.750878 3.514054 11 12 13 14 15 11 H 0.000000 12 C 2.769050 0.000000 13 H 2.864620 1.082237 0.000000 14 H 3.818040 1.082720 1.771374 0.000000 15 H 2.570661 2.145734 3.056499 2.596854 0.000000 16 H 3.052318 2.092718 2.619472 2.354529 1.756777 17 Br 3.197083 2.015926 2.511220 2.493322 2.967952 18 Cl 4.828841 3.205508 2.810640 3.074005 4.441176 16 17 18 16 H 0.000000 17 Br 3.858655 0.000000 18 Cl 2.880620 5.134180 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8938590 0.6520715 0.3935727 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 543.6420754717 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 543.6146580079 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.700104 0.006983 0.810709 2 C 2 1.9255 1.100 1.634299 -0.685570 -0.177969 3 C 3 1.9255 1.100 2.845612 -1.321960 0.503887 4 C 4 1.9255 1.100 3.780244 -2.033206 -0.473234 5 H 5 1.4430 1.100 4.192103 -1.332667 -1.204906 6 H 6 1.4430 1.100 4.617945 -2.504344 0.046240 7 H 7 1.4430 1.100 3.248048 -2.813190 -1.024963 8 H 8 1.4430 1.100 2.493545 -2.035983 1.256500 9 H 9 1.4430 1.100 3.400652 -0.551321 1.050097 10 H 10 1.4430 1.100 1.970395 0.046237 -0.920271 11 H 11 1.4430 1.100 1.084333 -1.457956 -0.727161 12 C 12 1.9255 1.100 -0.566317 0.563374 0.198699 13 H 13 1.4430 1.100 -0.421497 0.978132 -0.790362 14 H 14 1.4430 1.100 -1.059535 1.289532 0.832507 15 H 15 1.4430 1.100 0.448291 -0.666700 1.634547 16 H 16 1.4430 1.100 1.218540 0.864421 1.248997 17 Br 17 2.0945 1.100 -1.982168 -0.848303 -0.059155 18 Cl 18 1.9735 1.100 0.982116 3.341233 -0.202719 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.13D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000182 -0.000061 0.000182 Rot= 1.000000 0.000006 -0.000025 0.000006 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7853772. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1310. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 950 371. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1518. Iteration 1 A^-1*A deviation from orthogonality is 1.09D-14 for 1020 1007. Error on total polarization charges = 0.03172 SCF Done: E(RB3LYP) = -3231.81540760 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.60825317D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.61D-02 9.64D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.06D-03 9.93D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.28D-05 1.43D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.85D-07 7.64D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.05D-09 3.78D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.67D-12 1.47D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.66D-15 5.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315573 -0.000566572 0.000412676 2 6 -0.001196268 -0.001518604 0.000259991 3 6 -0.000300885 -0.000171903 -0.000072991 4 6 -0.000048762 0.000298373 -0.000170112 5 1 -0.000097821 0.000029139 -0.000056787 6 1 0.000054575 0.000125015 -0.000029945 7 1 0.000047027 -0.000043019 0.000041030 8 1 0.000062809 -0.000007747 0.000035667 9 1 -0.000065365 0.000049269 -0.000062509 10 1 -0.000181708 -0.000195802 -0.000070932 11 1 -0.000119973 -0.000190613 0.000148430 12 6 -0.000375786 -0.000231022 0.000970883 13 1 -0.000032497 0.000061663 0.000117748 14 1 -0.000036506 -0.000075939 0.000140500 15 1 -0.000008749 0.000004923 0.000080646 16 1 0.000030187 -0.000047232 -0.000036569 17 35 0.000561042 -0.002257674 -0.000927633 18 17 0.002024253 0.004737744 -0.000780093 ------------------------------------------------------------------- Cartesian Forces: Max 0.004737744 RMS 0.000854877 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 5.62558 # 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 0.699111 0.005201 0.812057 2 6 0 1.630468 -0.690430 -0.177080 3 6 0 2.844660 -1.322511 0.503651 4 6 0 3.780048 -2.032258 -0.473801 5 1 0 4.188360 -1.331473 -1.207222 6 1 0 4.620169 -2.499660 0.045140 7 1 0 3.249706 -2.814965 -1.023454 8 1 0 2.495932 -2.036371 1.257968 9 1 0 3.398275 -0.549357 1.047751 10 1 0 1.963551 0.038952 -0.923170 11 1 0 1.079582 -1.465434 -0.721574 12 6 0 -0.567528 0.562622 0.201865 13 1 0 -0.422747 0.980575 -0.785916 14 1 0 -1.060988 1.286665 0.838000 15 1 0 0.447989 -0.666472 1.637760 16 1 0 1.219754 0.862792 1.247617 17 35 0 -1.981901 -0.849419 -0.059620 18 17 0 0.984359 3.346466 -0.203585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526342 0.000000 3 C 2.541911 1.528785 0.000000 4 C 3.911117 2.551321 1.527777 0.000000 5 H 4.247240 2.831067 2.175476 1.093492 0.000000 6 H 4.715632 3.501572 2.179069 1.092505 1.766219 7 H 4.222318 2.802129 2.173368 1.093623 1.765103 8 H 2.755979 2.149406 1.095538 2.155920 3.072191 9 H 2.765605 2.155285 1.095582 2.158672 2.514129 10 H 2.147315 1.095260 2.160035 2.791326 2.628408 11 H 2.158599 1.095710 2.153393 2.770414 3.149334 12 C 1.512424 2.558305 3.909965 5.107968 5.309575 13 H 2.182530 2.716363 4.200373 5.180546 5.175458 14 H 2.177331 3.490448 4.708893 6.014291 6.212345 15 H 1.093614 2.166211 2.731414 4.174526 4.746211 16 H 1.093730 2.147312 2.823005 4.230804 4.433245 17 Br 2.945848 3.617773 4.882293 5.896669 6.294560 18 Cl 3.503848 4.088360 5.075455 6.067912 5.758127 6 7 8 9 10 6 H 0.000000 7 H 1.766204 0.000000 8 H 2.489572 2.525721 0.000000 9 H 2.510366 3.073262 1.752035 0.000000 10 H 3.799973 3.131947 3.057411 2.507802 0.000000 11 H 3.767390 2.573286 2.500120 3.057130 1.756480 12 C 6.026137 5.242211 4.153902 4.204712 2.818917 13 H 6.183339 5.286724 4.668844 4.505910 2.569029 14 H 6.873167 6.234618 4.885757 4.827007 3.715689 15 H 4.827432 4.421277 2.492977 3.010981 3.058253 16 H 4.931010 4.775392 3.167631 2.603856 2.438086 17 Br 6.805997 5.671160 4.816210 5.501145 4.135397 18 Cl 6.888989 6.615679 5.778921 4.750818 3.523672 11 12 13 14 15 11 H 0.000000 12 C 2.771050 0.000000 13 H 2.871253 1.082293 0.000000 14 H 3.819471 1.082778 1.771481 0.000000 15 H 2.569767 2.145633 3.056984 2.594489 0.000000 16 H 3.052540 2.092385 2.616665 2.355682 1.756839 17 Br 3.192231 2.015610 2.511442 2.493322 2.969669 18 Cl 4.840637 3.212870 2.813627 3.084011 4.447687 16 17 18 16 H 0.000000 17 Br 3.858903 0.000000 18 Cl 2.886180 5.140513 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8922171 0.6518165 0.3931998 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 543.4952510660 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 543.4678510357 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.699111 0.005201 0.812057 2 C 2 1.9255 1.100 1.630468 -0.690430 -0.177080 3 C 3 1.9255 1.100 2.844660 -1.322511 0.503651 4 C 4 1.9255 1.100 3.780048 -2.032258 -0.473801 5 H 5 1.4430 1.100 4.188360 -1.331473 -1.207222 6 H 6 1.4430 1.100 4.620169 -2.499660 0.045140 7 H 7 1.4430 1.100 3.249706 -2.814965 -1.023454 8 H 8 1.4430 1.100 2.495932 -2.036371 1.257968 9 H 9 1.4430 1.100 3.398275 -0.549357 1.047751 10 H 10 1.4430 1.100 1.963551 0.038952 -0.923170 11 H 11 1.4430 1.100 1.079582 -1.465434 -0.721574 12 C 12 1.9255 1.100 -0.567528 0.562622 0.201865 13 H 13 1.4430 1.100 -0.422747 0.980575 -0.785916 14 H 14 1.4430 1.100 -1.060988 1.286665 0.838000 15 H 15 1.4430 1.100 0.447989 -0.666472 1.637760 16 H 16 1.4430 1.100 1.219754 0.862792 1.247617 17 Br 17 2.0945 1.100 -1.981901 -0.849419 -0.059620 18 Cl 18 1.9735 1.100 0.984359 3.346466 -0.203585 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.13D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000180 -0.000056 0.000187 Rot= 1.000000 0.000006 -0.000025 0.000006 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7873200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1333. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 936 740. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1333. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-14 for 1021 1010. Error on total polarization charges = 0.03172 SCF Done: E(RB3LYP) = -3231.81552220 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.61308704D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.61D-02 9.62D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.04D-03 9.88D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.25D-05 1.39D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.82D-07 7.67D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.03D-09 3.74D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.64D-12 1.49D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.63D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289929 -0.000520654 0.000413307 2 6 -0.001144834 -0.001451406 0.000272160 3 6 -0.000281499 -0.000163058 -0.000067451 4 6 -0.000064389 0.000278772 -0.000178417 5 1 -0.000097074 0.000026191 -0.000056851 6 1 0.000051418 0.000120059 -0.000031752 7 1 0.000042939 -0.000041983 0.000039936 8 1 0.000061740 -0.000006449 0.000034873 9 1 -0.000061028 0.000046948 -0.000060933 10 1 -0.000174857 -0.000190709 -0.000066863 11 1 -0.000115114 -0.000181958 0.000146107 12 6 -0.000365522 -0.000223164 0.000960936 13 1 -0.000032408 0.000060277 0.000116497 14 1 -0.000036379 -0.000075054 0.000137824 15 1 -0.000004995 0.000008590 0.000080536 16 1 0.000029265 -0.000041732 -0.000036775 17 35 0.000517175 -0.002228025 -0.000941938 18 17 0.001965492 0.004583354 -0.000761195 ------------------------------------------------------------------- Cartesian Forces: Max 0.004583354 RMS 0.000829567 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 5.71780 # 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 0.698167 0.003508 0.813450 2 6 0 1.626679 -0.695234 -0.176121 3 6 0 2.843741 -1.323048 0.503425 4 6 0 3.779791 -2.031343 -0.474412 5 1 0 4.184527 -1.330353 -1.209617 6 1 0 4.622339 -2.495021 0.043935 7 1 0 3.251253 -2.816754 -1.021938 8 1 0 2.498358 -2.036718 1.259458 9 1 0 3.395988 -0.547416 1.045385 10 1 0 1.956751 0.031649 -0.926022 11 1 0 1.074860 -1.472835 -0.715881 12 6 0 -0.568744 0.561869 0.205098 13 1 0 -0.424028 0.983038 -0.781385 14 1 0 -1.062489 1.283744 0.843570 15 1 0 0.447817 -0.666108 1.641071 16 1 0 1.220973 0.861312 1.246191 17 35 0 -1.981645 -0.850555 -0.060107 18 17 0 0.986608 3.351698 -0.204458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526311 0.000000 3 C 2.541526 1.528782 0.000000 4 C 3.910961 2.551482 1.527756 0.000000 5 H 4.245785 2.830914 2.175379 1.093491 0.000000 6 H 4.715286 3.501662 2.179005 1.092505 1.766217 7 H 4.223834 2.802766 2.173467 1.093622 1.765110 8 H 2.757196 2.149486 1.095536 2.156016 3.072205 9 H 2.763250 2.155083 1.095583 2.158501 2.513924 10 H 2.147229 1.095290 2.159925 2.789868 2.626492 11 H 2.158782 1.095677 2.153621 2.772524 3.151841 12 C 1.512257 2.558420 3.909854 5.108448 5.308060 13 H 2.182270 2.718151 4.200844 5.181971 5.174354 14 H 2.177113 3.491095 4.708471 6.014529 6.211300 15 H 1.093625 2.166275 2.732446 4.176265 4.746645 16 H 1.093809 2.147185 2.820728 4.227940 4.429112 17 Br 2.945152 3.613528 4.881103 5.895766 6.290727 18 Cl 3.511369 4.097335 5.079695 6.070575 5.758353 6 7 8 9 10 6 H 0.000000 7 H 1.766204 0.000000 8 H 2.489746 2.525881 0.000000 9 H 2.509980 3.073218 1.752024 0.000000 10 H 3.798715 3.130230 3.057418 2.508618 0.000000 11 H 3.769189 2.576136 2.499255 3.057138 1.756520 12 C 6.026432 5.245292 4.155892 4.201868 2.817568 13 H 6.184163 5.291879 4.671649 4.502433 2.567912 14 H 6.872827 6.237193 4.886518 4.824095 3.716855 15 H 4.829327 4.424494 2.495780 3.010091 3.058384 16 H 4.927442 4.774371 3.167091 2.599140 2.438897 17 Br 6.806445 5.672238 4.818575 5.498449 4.127839 18 Cl 6.889439 6.621684 5.784761 4.750823 3.533349 11 12 13 14 15 11 H 0.000000 12 C 2.773023 0.000000 13 H 2.877894 1.082347 0.000000 14 H 3.820848 1.082837 1.771591 0.000000 15 H 2.568893 2.145539 3.057464 2.592094 0.000000 16 H 3.052756 2.092039 2.613793 2.356852 1.756904 17 Br 3.187397 2.015332 2.511668 2.493334 2.971584 18 Cl 4.852367 3.220249 2.816610 3.094122 4.454103 16 17 18 16 H 0.000000 17 Br 3.859231 0.000000 18 Cl 2.891597 5.146872 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8905867 0.6515461 0.3928246 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 543.3453664356 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 543.3179840072 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.698167 0.003508 0.813450 2 C 2 1.9255 1.100 1.626679 -0.695234 -0.176121 3 C 3 1.9255 1.100 2.843741 -1.323048 0.503425 4 C 4 1.9255 1.100 3.779791 -2.031343 -0.474412 5 H 5 1.4430 1.100 4.184527 -1.330353 -1.209617 6 H 6 1.4430 1.100 4.622339 -2.495021 0.043935 7 H 7 1.4430 1.100 3.251253 -2.816754 -1.021938 8 H 8 1.4430 1.100 2.498358 -2.036718 1.259458 9 H 9 1.4430 1.100 3.395988 -0.547416 1.045385 10 H 10 1.4430 1.100 1.956751 0.031649 -0.926022 11 H 11 1.4430 1.100 1.074860 -1.472835 -0.715881 12 C 12 1.9255 1.100 -0.568744 0.561869 0.205098 13 H 13 1.4430 1.100 -0.424028 0.983038 -0.781385 14 H 14 1.4430 1.100 -1.062489 1.283744 0.843570 15 H 15 1.4430 1.100 0.447817 -0.666108 1.641071 16 H 16 1.4430 1.100 1.220973 0.861312 1.246191 17 Br 17 2.0945 1.100 -1.981645 -0.850555 -0.060107 18 Cl 18 1.9735 1.100 0.986608 3.351698 -0.204458 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.13D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000179 -0.000052 0.000192 Rot= 1.000000 0.000006 -0.000026 0.000006 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7873200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 476 16. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-14 for 1030 1009. Error on total polarization charges = 0.03172 SCF Done: E(RB3LYP) = -3231.81563316 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.61769373D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.60D-02 9.60D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.02D-03 9.85D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.23D-05 1.37D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.79D-07 7.67D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.01D-09 3.66D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.61D-12 1.52D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.59D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267166 -0.000479477 0.000412964 2 6 -0.001096804 -0.001390021 0.000283420 3 6 -0.000262923 -0.000153570 -0.000061735 4 6 -0.000080298 0.000259620 -0.000185674 5 1 -0.000096243 0.000023324 -0.000056772 6 1 0.000048213 0.000115025 -0.000033413 7 1 0.000038785 -0.000040888 0.000038842 8 1 0.000060822 -0.000005015 0.000034288 9 1 -0.000056906 0.000044950 -0.000059586 10 1 -0.000168285 -0.000188520 -0.000063936 11 1 -0.000110567 -0.000174237 0.000144351 12 6 -0.000355296 -0.000216211 0.000948331 13 1 -0.000032097 0.000058721 0.000114804 14 1 -0.000036077 -0.000073926 0.000134775 15 1 -0.000001780 0.000011561 0.000080023 16 1 0.000028478 -0.000037600 -0.000036551 17 35 0.000481862 -0.002195318 -0.000952034 18 17 0.001906279 0.004441582 -0.000742097 ------------------------------------------------------------------- Cartesian Forces: Max 0.004441582 RMS 0.000805845 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 5.81003 # 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 0.697270 0.001898 0.814880 2 6 0 1.622931 -0.699994 -0.175094 3 6 0 2.842857 -1.323570 0.503214 4 6 0 3.779472 -2.030466 -0.475066 5 1 0 4.180611 -1.329313 -1.212083 6 1 0 4.624445 -2.490447 0.042626 7 1 0 3.252675 -2.818553 -1.020420 8 1 0 2.500830 -2.037014 1.260980 9 1 0 3.393797 -0.545490 1.042993 10 1 0 1.949999 0.024261 -0.928873 11 1 0 1.070167 -1.480189 -0.710056 12 6 0 -0.569960 0.561116 0.208381 13 1 0 -0.425332 0.985509 -0.776792 14 1 0 -1.064026 1.280787 0.849186 15 1 0 0.447761 -0.665626 1.644457 16 1 0 1.222201 0.859956 1.244734 17 35 0 -1.981398 -0.851708 -0.060613 18 17 0 0.988854 3.356931 -0.205334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526286 0.000000 3 C 2.541170 1.528780 0.000000 4 C 3.910810 2.551628 1.527737 0.000000 5 H 4.244333 2.830744 2.175284 1.093491 0.000000 6 H 4.714961 3.501743 2.178944 1.092505 1.766215 7 H 4.225324 2.803378 2.173565 1.093621 1.765116 8 H 2.758440 2.149566 1.095533 2.156113 3.072221 9 H 2.760965 2.154895 1.095584 2.158333 2.513726 10 H 2.147208 1.095309 2.159796 2.788336 2.624500 11 H 2.158949 1.095644 2.153830 2.774592 3.154308 12 C 1.512097 2.558559 3.909768 5.108909 5.306539 13 H 2.182005 2.719990 4.201348 5.183389 5.173257 14 H 2.176901 3.491760 4.708090 6.014775 6.210287 15 H 1.093636 2.166327 2.733462 4.177974 4.747048 16 H 1.093888 2.147077 2.818539 4.225149 4.425046 17 Br 2.944554 3.609337 4.879958 5.894817 6.286839 18 Cl 3.518822 4.106289 5.083941 6.073249 5.758623 6 7 8 9 10 6 H 0.000000 7 H 1.766203 0.000000 8 H 2.489925 2.526037 0.000000 9 H 2.509599 3.073175 1.752014 0.000000 10 H 3.797398 3.128408 3.057405 2.509467 0.000000 11 H 3.770948 2.578932 2.498366 3.057139 1.756518 12 C 6.026720 5.248300 4.157883 4.199110 2.816336 13 H 6.184979 5.296978 4.674461 4.499036 2.566968 14 H 6.872514 6.239706 4.887287 4.821311 3.718158 15 H 4.831203 4.427664 2.498570 3.009207 3.058543 16 H 4.923975 4.773382 3.166637 2.594573 2.439803 17 Br 6.806855 5.673202 4.820988 5.495856 4.120325 18 Cl 6.889908 6.627658 5.790578 4.750891 3.543162 11 12 13 14 15 11 H 0.000000 12 C 2.774971 0.000000 13 H 2.884551 1.082401 0.000000 14 H 3.822172 1.082894 1.771701 0.000000 15 H 2.568002 2.145452 3.057937 2.589686 0.000000 16 H 3.052965 2.091692 2.610880 2.358048 1.756968 17 Br 3.182579 2.015090 2.511896 2.493360 2.973668 18 Cl 4.864060 3.227638 2.819598 3.104304 4.460434 16 17 18 16 H 0.000000 17 Br 3.859634 0.000000 18 Cl 2.896900 5.153250 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8889664 0.6512624 0.3924477 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 543.1928262546 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 543.1654615797 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.697270 0.001898 0.814880 2 C 2 1.9255 1.100 1.622931 -0.699994 -0.175094 3 C 3 1.9255 1.100 2.842857 -1.323570 0.503214 4 C 4 1.9255 1.100 3.779472 -2.030466 -0.475066 5 H 5 1.4430 1.100 4.180611 -1.329313 -1.212083 6 H 6 1.4430 1.100 4.624445 -2.490447 0.042626 7 H 7 1.4430 1.100 3.252675 -2.818553 -1.020420 8 H 8 1.4430 1.100 2.500830 -2.037014 1.260980 9 H 9 1.4430 1.100 3.393797 -0.545490 1.042993 10 H 10 1.4430 1.100 1.949999 0.024261 -0.928873 11 H 11 1.4430 1.100 1.070167 -1.480189 -0.710056 12 C 12 1.9255 1.100 -0.569960 0.561116 0.208381 13 H 13 1.4430 1.100 -0.425332 0.985509 -0.776792 14 H 14 1.4430 1.100 -1.064026 1.280787 0.849186 15 H 15 1.4430 1.100 0.447761 -0.665626 1.644457 16 H 16 1.4430 1.100 1.222201 0.859956 1.244734 17 Br 17 2.0945 1.100 -1.981398 -0.851708 -0.060613 18 Cl 18 1.9735 1.100 0.988854 3.356931 -0.205334 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.13D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000179 -0.000050 0.000195 Rot= 1.000000 0.000006 -0.000027 0.000006 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7902387. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 954 372. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 5.61D-15 for 1079 1011. Error on total polarization charges = 0.03172 SCF Done: E(RB3LYP) = -3231.81574080 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.62209849D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.60D-02 9.58D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.01D-03 9.84D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.21D-05 1.36D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.76D-07 7.64D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 9.92D-10 3.56D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.56D-12 1.54D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.54D-15 6.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000246123 -0.000443224 0.000410189 2 6 -0.001053569 -0.001339630 0.000293731 3 6 -0.000244751 -0.000144390 -0.000055447 4 6 -0.000095954 0.000240572 -0.000191711 5 1 -0.000095371 0.000020542 -0.000056567 6 1 0.000045081 0.000109950 -0.000034948 7 1 0.000034636 -0.000039813 0.000037792 8 1 0.000060288 -0.000003466 0.000034076 9 1 -0.000053047 0.000043376 -0.000058606 10 1 -0.000162747 -0.000185801 -0.000063005 11 1 -0.000106499 -0.000168119 0.000143717 12 6 -0.000344359 -0.000209617 0.000932612 13 1 -0.000031574 0.000057236 0.000112626 14 1 -0.000035978 -0.000072775 0.000131717 15 1 0.000000962 0.000014018 0.000079156 16 1 0.000027670 -0.000033872 -0.000036373 17 35 0.000454461 -0.002159466 -0.000958095 18 17 0.001846873 0.004314478 -0.000720864 ------------------------------------------------------------------- Cartesian Forces: Max 0.004314478 RMS 0.000783986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 5.90226 # 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 0.696421 0.000365 0.816335 2 6 0 1.619223 -0.704726 -0.174005 3 6 0 2.842013 -1.324072 0.503019 4 6 0 3.779089 -2.029633 -0.475756 5 1 0 4.176623 -1.328361 -1.214610 6 1 0 4.626479 -2.485958 0.041220 7 1 0 3.253964 -2.820357 -1.018899 8 1 0 2.503356 -2.037248 1.262545 9 1 0 3.391703 -0.543566 1.040565 10 1 0 1.943269 0.016754 -0.931761 11 1 0 1.065498 -1.487531 -0.704073 12 6 0 -0.571172 0.560364 0.211696 13 1 0 -0.426651 0.987983 -0.772157 14 1 0 -1.065598 1.277794 0.854830 15 1 0 0.447810 -0.665033 1.647902 16 1 0 1.223438 0.858715 1.243239 17 35 0 -1.981156 -0.852875 -0.061136 18 17 0 0.991092 3.362165 -0.206208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526268 0.000000 3 C 2.540840 1.528779 0.000000 4 C 3.910657 2.551755 1.527720 0.000000 5 H 4.242883 2.830560 2.175190 1.093490 0.000000 6 H 4.714654 3.501812 2.178888 1.092504 1.766213 7 H 4.226770 2.803946 2.173662 1.093620 1.765122 8 H 2.759708 2.149647 1.095531 2.156211 3.072237 9 H 2.758748 2.154725 1.095584 2.158169 2.513527 10 H 2.147262 1.095323 2.159665 2.786732 2.622444 11 H 2.159096 1.095612 2.154019 2.776613 3.156751 12 C 1.511945 2.558721 3.909706 5.109349 5.305015 13 H 2.181739 2.721884 4.201885 5.184796 5.172171 14 H 2.176699 3.492443 4.707749 6.015025 6.209308 15 H 1.093648 2.166363 2.734464 4.179650 4.747423 16 H 1.093965 2.146993 2.816429 4.222423 4.421043 17 Br 2.944043 3.605194 4.878859 5.893819 6.282900 18 Cl 3.526205 4.115240 5.088196 6.075942 5.758951 6 7 8 9 10 6 H 0.000000 7 H 1.766203 0.000000 8 H 2.490106 2.526195 0.000000 9 H 2.509233 3.073133 1.752006 0.000000 10 H 3.796034 3.126454 3.057385 2.510377 0.000000 11 H 3.772651 2.581651 2.497441 3.057133 1.756472 12 C 6.026998 5.251219 4.159879 4.196435 2.815211 13 H 6.185787 5.302006 4.677283 4.495713 2.566180 14 H 6.872229 6.242141 4.888064 4.818650 3.719598 15 H 4.833059 4.430773 2.501348 3.008341 3.058740 16 H 4.920607 4.772408 3.166254 2.590143 2.440836 17 Br 6.807222 5.674044 4.823455 5.493363 4.112828 18 Cl 6.890414 6.633599 5.796365 4.751012 3.553146 11 12 13 14 15 11 H 0.000000 12 C 2.776904 0.000000 13 H 2.891248 1.082456 0.000000 14 H 3.823451 1.082952 1.771815 0.000000 15 H 2.567066 2.145369 3.058403 2.587266 0.000000 16 H 3.053169 2.091344 2.607935 2.359274 1.757031 17 Br 3.177776 2.014879 2.512129 2.493390 2.975899 18 Cl 4.875752 3.235027 2.822594 3.114543 4.466677 16 17 18 16 H 0.000000 17 Br 3.860099 0.000000 18 Cl 2.902093 5.159638 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8873553 0.6509680 0.3920694 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 543.0380701693 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 543.0107233746 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.696421 0.000365 0.816335 2 C 2 1.9255 1.100 1.619223 -0.704726 -0.174005 3 C 3 1.9255 1.100 2.842013 -1.324072 0.503019 4 C 4 1.9255 1.100 3.779089 -2.029633 -0.475756 5 H 5 1.4430 1.100 4.176623 -1.328361 -1.214610 6 H 6 1.4430 1.100 4.626479 -2.485958 0.041220 7 H 7 1.4430 1.100 3.253964 -2.820357 -1.018899 8 H 8 1.4430 1.100 2.503356 -2.037248 1.262545 9 H 9 1.4430 1.100 3.391703 -0.543566 1.040565 10 H 10 1.4430 1.100 1.943269 0.016754 -0.931761 11 H 11 1.4430 1.100 1.065498 -1.487531 -0.704073 12 C 12 1.9255 1.100 -0.571172 0.560364 0.211696 13 H 13 1.4430 1.100 -0.426651 0.987983 -0.772157 14 H 14 1.4430 1.100 -1.065598 1.277794 0.854830 15 H 15 1.4430 1.100 0.447810 -0.665033 1.647902 16 H 16 1.4430 1.100 1.223438 0.858715 1.243239 17 Br 17 2.0945 1.100 -1.981156 -0.852875 -0.061136 18 Cl 18 1.9735 1.100 0.991092 3.362165 -0.206208 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.13D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000178 -0.000050 0.000198 Rot= 1.000000 0.000006 -0.000027 0.000006 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7970700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 807 509. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-14 for 1038 1017. Error on total polarization charges = 0.03172 SCF Done: E(RB3LYP) = -3231.81584546 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.62631786D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.59D-02 9.56D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.01D-03 9.84D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.19D-05 1.37D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.69D-07 7.56D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 9.61D-10 3.42D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.49D-12 1.55D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.45D-15 6.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226903 -0.000411188 0.000404576 2 6 -0.001015613 -0.001298960 0.000301803 3 6 -0.000227041 -0.000134860 -0.000049788 4 6 -0.000110831 0.000221401 -0.000196596 5 1 -0.000094440 0.000017776 -0.000056302 6 1 0.000042078 0.000104909 -0.000036306 7 1 0.000030583 -0.000038847 0.000036849 8 1 0.000060078 -0.000001695 0.000034140 9 1 -0.000049473 0.000042279 -0.000058100 10 1 -0.000157397 -0.000183101 -0.000061866 11 1 -0.000102864 -0.000163389 0.000143958 12 6 -0.000333547 -0.000203464 0.000914715 13 1 -0.000031141 0.000055607 0.000110517 14 1 -0.000035794 -0.000071811 0.000128643 15 1 0.000003374 0.000016268 0.000078124 16 1 0.000027039 -0.000030601 -0.000036511 17 35 0.000434040 -0.002121193 -0.000961009 18 17 0.001787851 0.004200869 -0.000696847 ------------------------------------------------------------------- Cartesian Forces: Max 0.004200869 RMS 0.000763857 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 5.99449 # 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 0.695615 -0.001097 0.817803 2 6 0 1.615552 -0.709445 -0.172860 3 6 0 2.841211 -1.324553 0.502840 4 6 0 3.778644 -2.028848 -0.476480 5 1 0 4.172571 -1.327504 -1.217194 6 1 0 4.628437 -2.481564 0.039720 7 1 0 3.255115 -2.822168 -1.017374 8 1 0 2.505946 -2.037410 1.264164 9 1 0 3.389705 -0.541629 1.038087 10 1 0 1.936567 0.009125 -0.934679 11 1 0 1.060857 -1.494881 -0.697932 12 6 0 -0.572376 0.559614 0.215030 13 1 0 -0.427985 0.990453 -0.767496 14 1 0 -1.067196 1.274771 0.860485 15 1 0 0.447958 -0.664332 1.651397 16 1 0 1.224687 0.857579 1.241694 17 35 0 -1.980918 -0.854051 -0.061674 18 17 0 0.993313 3.367404 -0.207073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526255 0.000000 3 C 2.540535 1.528780 0.000000 4 C 3.910499 2.551858 1.527704 0.000000 5 H 4.241437 2.830367 2.175096 1.093489 0.000000 6 H 4.714362 3.501867 2.178837 1.092503 1.766211 7 H 4.228162 2.804456 2.173757 1.093620 1.765127 8 H 2.760997 2.149728 1.095528 2.156311 3.072254 9 H 2.756595 2.154571 1.095584 2.158010 2.513318 10 H 2.147384 1.095336 2.159523 2.785055 2.620326 11 H 2.159223 1.095580 2.154187 2.778583 3.159179 12 C 1.511799 2.558905 3.909667 5.109765 5.303490 13 H 2.181472 2.723836 4.202457 5.186192 5.171099 14 H 2.176503 3.493143 4.707444 6.015275 6.208360 15 H 1.093660 2.166385 2.735458 4.181295 4.747773 16 H 1.094041 2.146929 2.814383 4.219749 4.417096 17 Br 2.943610 3.601092 4.877804 5.892772 6.278918 18 Cl 3.533524 4.124202 5.092461 6.078666 5.759356 6 7 8 9 10 6 H 0.000000 7 H 1.766202 0.000000 8 H 2.490282 2.526364 0.000000 9 H 2.508892 3.073091 1.751999 0.000000 10 H 3.794621 3.124361 3.057353 2.511323 0.000000 11 H 3.774294 2.584280 2.496485 3.057120 1.756403 12 C 6.027267 5.254042 4.161884 4.193834 2.814189 13 H 6.186590 5.306952 4.680122 4.492456 2.565552 14 H 6.871967 6.244488 4.888848 4.816099 3.721164 15 H 4.834898 4.433816 2.504118 3.007504 3.058968 16 H 4.917329 4.771432 3.165926 2.585835 2.441975 17 Br 6.807544 5.674759 4.825985 5.490963 4.105350 18 Cl 6.890969 6.639513 5.802120 4.751174 3.563309 11 12 13 14 15 11 H 0.000000 12 C 2.778831 0.000000 13 H 2.897995 1.082510 0.000000 14 H 3.824689 1.083009 1.771933 0.000000 15 H 2.566087 2.145291 3.058861 2.584831 0.000000 16 H 3.053369 2.090995 2.604961 2.360529 1.757093 17 Br 3.172993 2.014696 2.512366 2.493420 2.978262 18 Cl 4.887466 3.242413 2.825607 3.124819 4.472830 16 17 18 16 H 0.000000 17 Br 3.860615 0.000000 18 Cl 2.907177 5.166030 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8857518 0.6506651 0.3916899 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 542.8815321165 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 542.8542033046 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.695615 -0.001097 0.817803 2 C 2 1.9255 1.100 1.615552 -0.709445 -0.172860 3 C 3 1.9255 1.100 2.841211 -1.324553 0.502840 4 C 4 1.9255 1.100 3.778644 -2.028848 -0.476480 5 H 5 1.4430 1.100 4.172571 -1.327504 -1.217194 6 H 6 1.4430 1.100 4.628437 -2.481564 0.039720 7 H 7 1.4430 1.100 3.255115 -2.822168 -1.017374 8 H 8 1.4430 1.100 2.505946 -2.037410 1.264164 9 H 9 1.4430 1.100 3.389705 -0.541629 1.038087 10 H 10 1.4430 1.100 1.936567 0.009125 -0.934679 11 H 11 1.4430 1.100 1.060857 -1.494881 -0.697932 12 C 12 1.9255 1.100 -0.572376 0.559614 0.215030 13 H 13 1.4430 1.100 -0.427985 0.990453 -0.767496 14 H 14 1.4430 1.100 -1.067196 1.274771 0.860485 15 H 15 1.4430 1.100 0.447958 -0.664332 1.651397 16 H 16 1.4430 1.100 1.224687 0.857579 1.241694 17 Br 17 2.0945 1.100 -1.980918 -0.854051 -0.061674 18 Cl 18 1.9735 1.100 0.993313 3.367404 -0.207073 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.13D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000178 -0.000049 0.000200 Rot= 1.000000 0.000007 -0.000028 0.000006 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7921875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1478 792. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-14 for 1027 1014. Error on total polarization charges = 0.03172 SCF Done: E(RB3LYP) = -3231.81594739 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.63033151D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.59D-02 9.54D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.01D-03 9.87D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.17D-05 1.39D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.59D-07 7.42D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 9.21D-10 3.44D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.40D-12 1.55D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.35D-15 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209502 -0.000383274 0.000396884 2 6 -0.000980667 -0.001264272 0.000308297 3 6 -0.000210011 -0.000125701 -0.000044562 4 6 -0.000124715 0.000201971 -0.000200370 5 1 -0.000093488 0.000014997 -0.000056012 6 1 0.000039242 0.000099985 -0.000037478 7 1 0.000026714 -0.000038058 0.000036062 8 1 0.000060139 0.000000195 0.000034422 9 1 -0.000046181 0.000041504 -0.000057975 10 1 -0.000153182 -0.000180537 -0.000060389 11 1 -0.000099348 -0.000159232 0.000144098 12 6 -0.000322829 -0.000198138 0.000895110 13 1 -0.000030763 0.000053812 0.000108286 14 1 -0.000034809 -0.000070648 0.000125132 15 1 0.000005482 0.000018326 0.000076992 16 1 0.000026510 -0.000027740 -0.000036921 17 35 0.000419455 -0.002081086 -0.000961190 18 17 0.001727954 0.004097895 -0.000670386 ------------------------------------------------------------------- Cartesian Forces: Max 0.004097895 RMS 0.000744959 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 6.08671 # 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 0.694851 -0.002500 0.819279 2 6 0 1.611912 -0.714159 -0.171663 3 6 0 2.840450 -1.325012 0.502674 4 6 0 3.778136 -2.028118 -0.477235 5 1 0 4.168457 -1.326751 -1.219833 6 1 0 4.630319 -2.477272 0.038134 7 1 0 3.256129 -2.823993 -1.015838 8 1 0 2.508607 -2.037491 1.265844 9 1 0 3.387800 -0.539670 1.035545 10 1 0 1.929876 0.001389 -0.937613 11 1 0 1.056247 -1.502249 -0.691640 12 6 0 -0.573570 0.558861 0.218371 13 1 0 -0.429327 0.992904 -0.762825 14 1 0 -1.068799 1.271730 0.866131 15 1 0 0.448194 -0.663527 1.654936 16 1 0 1.225950 0.856536 1.240089 17 35 0 -1.980681 -0.855233 -0.062224 18 17 0 0.995514 3.372649 -0.207926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526245 0.000000 3 C 2.540250 1.528783 0.000000 4 C 3.910335 2.551938 1.527689 0.000000 5 H 4.239995 2.830168 2.175002 1.093489 0.000000 6 H 4.714085 3.501909 2.178792 1.092502 1.766209 7 H 4.229494 2.804903 2.173848 1.093619 1.765132 8 H 2.762302 2.149812 1.095525 2.156412 3.072270 9 H 2.754505 2.154431 1.095584 2.157856 2.513096 10 H 2.147550 1.095350 2.159378 2.783328 2.618178 11 H 2.159336 1.095549 2.154341 2.780502 3.161589 12 C 1.511658 2.559110 3.909647 5.110154 5.301961 13 H 2.181206 2.725839 4.203055 5.187570 5.170037 14 H 2.176309 3.493850 4.707165 6.015514 6.207431 15 H 1.093672 2.166394 2.736450 4.182914 4.748107 16 H 1.094116 2.146880 2.812391 4.217118 4.413197 17 Br 2.943242 3.597027 4.876793 5.891677 6.274893 18 Cl 3.540788 4.133190 5.096740 6.081430 5.759851 6 7 8 9 10 6 H 0.000000 7 H 1.766203 0.000000 8 H 2.490451 2.526549 0.000000 9 H 2.508583 3.073051 1.751994 0.000000 10 H 3.793184 3.122155 3.057317 2.512299 0.000000 11 H 3.775876 2.586811 2.495512 3.057102 1.756320 12 C 6.027525 5.256764 4.163899 4.191300 2.813239 13 H 6.187381 5.311808 4.682974 4.489252 2.565052 14 H 6.871721 6.246740 4.889636 4.813642 3.722809 15 H 4.836723 4.436794 2.506884 3.006704 3.059216 16 H 4.914133 4.770443 3.165637 2.581632 2.443190 17 Br 6.807819 5.675347 4.828582 5.488649 4.097872 18 Cl 6.891584 6.645410 5.807844 4.751367 3.573635 11 12 13 14 15 11 H 0.000000 12 C 2.780755 0.000000 13 H 2.904787 1.082564 0.000000 14 H 3.825890 1.083064 1.772052 0.000000 15 H 2.565073 2.145216 3.059309 2.582383 0.000000 16 H 3.053563 2.090644 2.601962 2.361801 1.757155 17 Br 3.168236 2.014536 2.512598 2.493460 2.980742 18 Cl 4.899214 3.249793 2.828652 3.135099 4.478898 16 17 18 16 H 0.000000 17 Br 3.861173 0.000000 18 Cl 2.912160 5.172422 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8841545 0.6503553 0.3913094 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 542.7236326443 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 542.6963218858 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.694851 -0.002500 0.819279 2 C 2 1.9255 1.100 1.611912 -0.714159 -0.171663 3 C 3 1.9255 1.100 2.840450 -1.325012 0.502674 4 C 4 1.9255 1.100 3.778136 -2.028118 -0.477235 5 H 5 1.4430 1.100 4.168457 -1.326751 -1.219833 6 H 6 1.4430 1.100 4.630319 -2.477272 0.038134 7 H 7 1.4430 1.100 3.256129 -2.823993 -1.015838 8 H 8 1.4430 1.100 2.508607 -2.037491 1.265844 9 H 9 1.4430 1.100 3.387800 -0.539670 1.035545 10 H 10 1.4430 1.100 1.929876 0.001389 -0.937613 11 H 11 1.4430 1.100 1.056247 -1.502249 -0.691640 12 C 12 1.9255 1.100 -0.573570 0.558861 0.218371 13 H 13 1.4430 1.100 -0.429327 0.992904 -0.762825 14 H 14 1.4430 1.100 -1.068799 1.271730 0.866131 15 H 15 1.4430 1.100 0.448194 -0.663527 1.654936 16 H 16 1.4430 1.100 1.225950 0.856536 1.240089 17 Br 17 2.0945 1.100 -1.980681 -0.855233 -0.062224 18 Cl 18 1.9735 1.100 0.995514 3.372649 -0.207926 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.13D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000177 -0.000050 0.000201 Rot= 1.000000 0.000007 -0.000029 0.000006 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7902387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 888 612. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 7.67D-14 for 1022 1011. Error on total polarization charges = 0.03172 SCF Done: E(RB3LYP) = -3231.81604674 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.63412742D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.58D-02 9.52D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.01D-03 9.89D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.14D-05 1.42D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.48D-07 7.27D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 8.78D-10 3.54D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.32D-12 1.53D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.27D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 302 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193980 -0.000359290 0.000388359 2 6 -0.000948206 -0.001232771 0.000313539 3 6 -0.000193747 -0.000116586 -0.000040328 4 6 -0.000137508 0.000182267 -0.000203195 5 1 -0.000092519 0.000012169 -0.000055733 6 1 0.000036573 0.000095233 -0.000038452 7 1 0.000023072 -0.000037473 0.000035459 8 1 0.000060296 0.000002174 0.000034757 9 1 -0.000043117 0.000040931 -0.000058109 10 1 -0.000149706 -0.000176961 -0.000058236 11 1 -0.000095892 -0.000155339 0.000143968 12 6 -0.000311610 -0.000193913 0.000873323 13 1 -0.000030367 0.000051694 0.000105738 14 1 -0.000033648 -0.000069325 0.000121437 15 1 0.000007259 0.000020150 0.000075808 16 1 0.000026199 -0.000025122 -0.000037537 17 35 0.000409561 -0.002039226 -0.000958501 18 17 0.001667340 0.004001387 -0.000642299 ------------------------------------------------------------------- Cartesian Forces: Max 0.004001387 RMS 0.000726751 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 6.17894 # 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 0.694123 -0.003854 0.820761 2 6 0 1.608302 -0.718871 -0.170415 3 6 0 2.839732 -1.325446 0.502518 4 6 0 3.777567 -2.027446 -0.478017 5 1 0 4.164282 -1.326112 -1.222530 6 1 0 4.632128 -2.473082 0.036466 7 1 0 3.257007 -2.825842 -1.014284 8 1 0 2.511340 -2.037484 1.267585 9 1 0 3.385986 -0.537682 1.032931 10 1 0 1.923176 -0.006411 -0.940533 11 1 0 1.051672 -1.509628 -0.685219 12 6 0 -0.574751 0.558102 0.221711 13 1 0 -0.430677 0.995318 -0.758159 14 1 0 -1.070397 1.268680 0.871753 15 1 0 0.448507 -0.662626 1.658518 16 1 0 1.227227 0.855574 1.238419 17 35 0 -1.980442 -0.856421 -0.062787 18 17 0 0.997692 3.377904 -0.208764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526238 0.000000 3 C 2.539985 1.528787 0.000000 4 C 3.910164 2.551999 1.527674 0.000000 5 H 4.238562 2.829969 2.174908 1.093488 0.000000 6 H 4.713819 3.501940 2.178751 1.092501 1.766208 7 H 4.230766 2.805293 2.173935 1.093618 1.765136 8 H 2.763618 2.149898 1.095521 2.156515 3.072285 9 H 2.752474 2.154305 1.095584 2.157706 2.512860 10 H 2.147728 1.095366 2.159241 2.781595 2.616045 11 H 2.159438 1.095517 2.154483 2.782368 3.163973 12 C 1.511521 2.559325 3.909642 5.110514 5.300427 13 H 2.180942 2.727879 4.203668 5.188921 5.168977 14 H 2.176115 3.494553 4.706903 6.015737 6.206515 15 H 1.093684 2.166399 2.737448 4.184515 4.748435 16 H 1.094191 2.146837 2.810440 4.214522 4.409344 17 Br 2.942928 3.592991 4.875821 5.890534 6.270825 18 Cl 3.548008 4.142207 5.101032 6.084243 5.760450 6 7 8 9 10 6 H 0.000000 7 H 1.766203 0.000000 8 H 2.490611 2.526747 0.000000 9 H 2.508303 3.073011 1.751991 0.000000 10 H 3.791756 3.119894 3.057283 2.513289 0.000000 11 H 3.777399 2.589248 2.494535 3.057080 1.756236 12 C 6.027768 5.259385 4.165919 4.188825 2.812317 13 H 6.188152 5.316566 4.685829 4.486090 2.564633 14 H 6.871483 6.248894 4.890424 4.811265 3.724476 15 H 4.838543 4.439713 2.509651 3.005953 3.059466 16 H 4.911007 4.769434 3.165372 2.577524 2.444421 17 Br 6.808049 5.675812 4.831243 5.486414 4.090377 18 Cl 6.892264 6.651303 5.813533 4.751586 3.584075 11 12 13 14 15 11 H 0.000000 12 C 2.782675 0.000000 13 H 2.911603 1.082617 0.000000 14 H 3.827053 1.083116 1.772169 0.000000 15 H 2.564045 2.145145 3.059750 2.579925 0.000000 16 H 3.053749 2.090289 2.598942 2.363087 1.757219 17 Br 3.163513 2.014394 2.512818 2.493511 2.983327 18 Cl 4.910997 3.257171 2.831746 3.145367 4.484888 16 17 18 16 H 0.000000 17 Br 3.861762 0.000000 18 Cl 2.917049 5.178812 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8825624 0.6500401 0.3909280 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 542.5647793367 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 542.5374866710 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.694123 -0.003854 0.820761 2 C 2 1.9255 1.100 1.608302 -0.718871 -0.170415 3 C 3 1.9255 1.100 2.839732 -1.325446 0.502518 4 C 4 1.9255 1.100 3.777567 -2.027446 -0.478017 5 H 5 1.4430 1.100 4.164282 -1.326112 -1.222530 6 H 6 1.4430 1.100 4.632128 -2.473082 0.036466 7 H 7 1.4430 1.100 3.257007 -2.825842 -1.014284 8 H 8 1.4430 1.100 2.511340 -2.037484 1.267585 9 H 9 1.4430 1.100 3.385986 -0.537682 1.032931 10 H 10 1.4430 1.100 1.923176 -0.006411 -0.940533 11 H 11 1.4430 1.100 1.051672 -1.509628 -0.685219 12 C 12 1.9255 1.100 -0.574751 0.558102 0.221711 13 H 13 1.4430 1.100 -0.430677 0.995318 -0.758159 14 H 14 1.4430 1.100 -1.070397 1.268680 0.871753 15 H 15 1.4430 1.100 0.448507 -0.662626 1.658518 16 H 16 1.4430 1.100 1.227227 0.855574 1.238419 17 Br 17 2.0945 1.100 -1.980442 -0.856421 -0.062787 18 Cl 18 1.9735 1.100 0.997692 3.377904 -0.208764 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.13D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000177 -0.000050 0.000202 Rot= 1.000000 0.000007 -0.000029 0.000006 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7912128. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1478 792. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 6.77D-14 for 1031 1011. Error on total polarization charges = 0.03172 SCF Done: E(RB3LYP) = -3231.81614357 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.63767470D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.58D-02 9.50D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.01D-03 9.92D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.11D-05 1.45D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.37D-07 7.21D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 8.39D-10 3.56D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.25D-12 1.50D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.18D-15 6.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 302 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180526 -0.000338673 0.000380272 2 6 -0.000916973 -0.001200414 0.000317713 3 6 -0.000178438 -0.000107091 -0.000037489 4 6 -0.000149330 0.000162457 -0.000205339 5 1 -0.000091529 0.000009271 -0.000055489 6 1 0.000034037 0.000090690 -0.000039228 7 1 0.000019665 -0.000037081 0.000035041 8 1 0.000060369 0.000004210 0.000034983 9 1 -0.000040224 0.000040436 -0.000058365 10 1 -0.000146670 -0.000171827 -0.000055457 11 1 -0.000092315 -0.000151140 0.000143111 12 6 -0.000300090 -0.000190877 0.000849739 13 1 -0.000029975 0.000049165 0.000102944 14 1 -0.000032436 -0.000067932 0.000117588 15 1 0.000008682 0.000021677 0.000074586 16 1 0.000025603 -0.000023058 -0.000037949 17 35 0.000403019 -0.001996281 -0.000952963 18 17 0.001607131 0.003906469 -0.000613698 ------------------------------------------------------------------- Cartesian Forces: Max 0.003906469 RMS 0.000708671 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 6.27117 # 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 0.693423 -0.005169 0.822255 2 6 0 1.604718 -0.723572 -0.169117 3 6 0 2.839052 -1.325853 0.502365 4 6 0 3.776938 -2.026835 -0.478828 5 1 0 4.160042 -1.325594 -1.225292 6 1 0 4.633866 -2.468985 0.034721 7 1 0 3.257754 -2.827726 -1.012702 8 1 0 2.514143 -2.037384 1.269383 9 1 0 3.384260 -0.535662 1.030235 10 1 0 1.916453 -0.014215 -0.943398 11 1 0 1.047141 -1.516995 -0.678697 12 6 0 -0.575918 0.557332 0.225045 13 1 0 -0.432032 0.997680 -0.753506 14 1 0 -1.071988 1.265620 0.877341 15 1 0 0.448882 -0.661641 1.662144 16 1 0 1.228508 0.854678 1.236697 17 35 0 -1.980200 -0.857615 -0.063360 18 17 0 0.999847 3.383172 -0.209586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526230 0.000000 3 C 2.539736 1.528794 0.000000 4 C 3.909989 2.552049 1.527660 0.000000 5 H 4.237147 2.829773 2.174813 1.093488 0.000000 6 H 4.713565 3.501965 2.178716 1.092500 1.766206 7 H 4.231984 2.805642 2.174020 1.093618 1.765140 8 H 2.764931 2.149986 1.095518 2.156619 3.072300 9 H 2.750506 2.154188 1.095582 2.157560 2.512615 10 H 2.147886 1.095388 2.159123 2.779904 2.613975 11 H 2.159535 1.095484 2.154620 2.784183 3.166315 12 C 1.511388 2.559541 3.909644 5.110843 5.298887 13 H 2.180683 2.729939 4.204284 5.190237 5.167913 14 H 2.175917 3.495241 4.706652 6.015940 6.205609 15 H 1.093695 2.166405 2.738463 4.186105 4.748771 16 H 1.094265 2.146793 2.808524 4.211963 4.405549 17 Br 2.942658 3.588981 4.874883 5.889340 6.266710 18 Cl 3.555200 4.151247 5.105337 6.087109 5.761160 6 7 8 9 10 6 H 0.000000 7 H 1.766204 0.000000 8 H 2.490762 2.526956 0.000000 9 H 2.508048 3.072972 1.751988 0.000000 10 H 3.790375 3.117649 3.057261 2.514277 0.000000 11 H 3.778869 2.591598 2.493575 3.057056 1.756166 12 C 6.027991 5.261908 4.167934 4.186404 2.811377 13 H 6.188893 5.321225 4.688671 4.482962 2.564249 14 H 6.871249 6.250952 4.891203 4.808964 3.726104 15 H 4.840361 4.442576 2.512416 3.005266 3.059702 16 H 4.907947 4.768410 3.165114 2.573506 2.445620 17 Br 6.808231 5.676156 4.833961 5.484253 4.082854 18 Cl 6.893005 6.657206 5.819181 4.751825 3.594564 11 12 13 14 15 11 H 0.000000 12 C 2.784584 0.000000 13 H 2.918414 1.082669 0.000000 14 H 3.828173 1.083165 1.772286 0.000000 15 H 2.563022 2.145079 3.060183 2.577460 0.000000 16 H 3.053926 2.089931 2.595911 2.364380 1.757284 17 Br 3.158832 2.014265 2.513015 2.493571 2.986002 18 Cl 4.922798 3.264554 2.834907 3.155620 4.490818 16 17 18 16 H 0.000000 17 Br 3.862371 0.000000 18 Cl 2.921867 5.185204 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8809757 0.6497197 0.3905460 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 542.4053466307 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 542.3780720761 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.693423 -0.005169 0.822255 2 C 2 1.9255 1.100 1.604718 -0.723572 -0.169117 3 C 3 1.9255 1.100 2.839052 -1.325853 0.502365 4 C 4 1.9255 1.100 3.776938 -2.026835 -0.478828 5 H 5 1.4430 1.100 4.160042 -1.325594 -1.225292 6 H 6 1.4430 1.100 4.633866 -2.468985 0.034721 7 H 7 1.4430 1.100 3.257754 -2.827726 -1.012702 8 H 8 1.4430 1.100 2.514143 -2.037384 1.269383 9 H 9 1.4430 1.100 3.384260 -0.535662 1.030235 10 H 10 1.4430 1.100 1.916453 -0.014215 -0.943398 11 H 11 1.4430 1.100 1.047141 -1.516995 -0.678697 12 C 12 1.9255 1.100 -0.575918 0.557332 0.225045 13 H 13 1.4430 1.100 -0.432032 0.997680 -0.753506 14 H 14 1.4430 1.100 -1.071988 1.265620 0.877341 15 H 15 1.4430 1.100 0.448882 -0.661641 1.662144 16 H 16 1.4430 1.100 1.228508 0.854678 1.236697 17 Br 17 2.0945 1.100 -1.980200 -0.857615 -0.063360 18 Cl 18 1.9735 1.100 0.999847 3.383172 -0.209586 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.14D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000177 -0.000050 0.000203 Rot= 1.000000 0.000007 -0.000030 0.000006 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7931628. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 956 373. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 7.66D-14 for 1033 1013. Error on total polarization charges = 0.03172 SCF Done: E(RB3LYP) = -3231.81623782 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.64092598D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.57D-02 9.48D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.00D-03 9.94D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.08D-05 1.47D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.29D-07 7.38D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 8.09D-10 3.52D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.20D-12 1.48D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.11D-15 6.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 302 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169508 -0.000321167 0.000373581 2 6 -0.000885621 -0.001163629 0.000320880 3 6 -0.000164219 -0.000096783 -0.000036214 4 6 -0.000160465 0.000142836 -0.000207082 5 1 -0.000090511 0.000006310 -0.000055294 6 1 0.000031578 0.000086358 -0.000039823 7 1 0.000016465 -0.000036830 0.000034780 8 1 0.000060188 0.000006268 0.000034969 9 1 -0.000037431 0.000039912 -0.000058597 10 1 -0.000143424 -0.000166373 -0.000051736 11 1 -0.000088645 -0.000146305 0.000141235 12 6 -0.000288893 -0.000189112 0.000825217 13 1 -0.000029434 0.000046400 0.000099884 14 1 -0.000031291 -0.000065690 0.000113339 15 1 0.000009665 0.000022652 0.000073215 16 1 0.000024768 -0.000021402 -0.000037860 17 35 0.000398440 -0.001953222 -0.000944702 18 17 0.001548338 0.003809778 -0.000585793 ------------------------------------------------------------------- Cartesian Forces: Max 0.003809778 RMS 0.000690358 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 6.36340 # 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 0.692741 -0.006457 0.823769 2 6 0 1.601158 -0.728248 -0.167770 3 6 0 2.838409 -1.326228 0.502210 4 6 0 3.776245 -2.026286 -0.479670 5 1 0 4.155727 -1.325204 -1.228129 6 1 0 4.635535 -2.464973 0.032899 7 1 0 3.258369 -2.829656 -1.011084 8 1 0 2.517011 -2.037185 1.271232 9 1 0 3.382621 -0.533607 1.027454 10 1 0 1.909707 -0.021978 -0.946174 11 1 0 1.042659 -1.524325 -0.672103 12 6 0 -0.577074 0.556547 0.228373 13 1 0 -0.433385 0.999968 -0.748874 14 1 0 -1.073567 1.262575 0.882872 15 1 0 0.449302 -0.660596 1.665809 16 1 0 1.229783 0.853831 1.234949 17 35 0 -1.979954 -0.858817 -0.063945 18 17 0 1.001985 3.388456 -0.210393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526222 0.000000 3 C 2.539505 1.528804 0.000000 4 C 3.909815 2.552094 1.527647 0.000000 5 H 4.235759 2.829584 2.174719 1.093487 0.000000 6 H 4.713322 3.501989 2.178683 1.092499 1.766206 7 H 4.233153 2.805965 2.174102 1.093617 1.765144 8 H 2.766232 2.150076 1.095514 2.156721 3.072314 9 H 2.748605 2.154079 1.095581 2.157418 2.512365 10 H 2.148010 1.095415 2.159020 2.778279 2.611992 11 H 2.159629 1.095450 2.154755 2.785944 3.168597 12 C 1.511258 2.559751 3.909649 5.111139 5.297339 13 H 2.180425 2.731992 4.204882 5.191499 5.166823 14 H 2.175725 3.495909 4.706417 6.016128 6.204712 15 H 1.093706 2.166416 2.739500 4.187688 4.749123 16 H 1.094339 2.146745 2.806642 4.209448 4.401829 17 Br 2.942423 3.584995 4.873974 5.888092 6.262541 18 Cl 3.562380 4.160298 5.109647 6.090029 5.761985 6 7 8 9 10 6 H 0.000000 7 H 1.766205 0.000000 8 H 2.490907 2.527170 0.000000 9 H 2.507810 3.072933 1.751986 0.000000 10 H 3.789056 3.115470 3.057248 2.515243 0.000000 11 H 3.780292 2.593871 2.492647 3.057031 1.756113 12 C 6.028192 5.264338 4.169936 4.184036 2.810398 13 H 6.189583 5.325770 4.691477 4.479854 2.563861 14 H 6.871020 6.252927 4.891982 4.806744 3.727655 15 H 4.842181 4.445383 2.515175 3.004660 3.059914 16 H 4.904950 4.767378 3.164845 2.569581 2.446761 17 Br 6.808363 5.676382 4.836728 5.482164 4.075303 18 Cl 6.893803 6.663129 5.824783 4.752081 3.605051 11 12 13 14 15 11 H 0.000000 12 C 2.786471 0.000000 13 H 2.925176 1.082718 0.000000 14 H 3.829252 1.083212 1.772397 0.000000 15 H 2.562017 2.145020 3.060605 2.575016 0.000000 16 H 3.054093 2.089571 2.592881 2.365682 1.757350 17 Br 3.154195 2.014144 2.513182 2.493652 2.988750 18 Cl 4.934596 3.271949 2.838154 3.165836 4.496712 16 17 18 16 H 0.000000 17 Br 3.862990 0.000000 18 Cl 2.926641 5.191602 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8793952 0.6493940 0.3901634 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 542.2455517321 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 542.2182952903 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.692741 -0.006457 0.823769 2 C 2 1.9255 1.100 1.601158 -0.728248 -0.167770 3 C 3 1.9255 1.100 2.838409 -1.326228 0.502210 4 C 4 1.9255 1.100 3.776245 -2.026286 -0.479670 5 H 5 1.4430 1.100 4.155727 -1.325204 -1.228129 6 H 6 1.4430 1.100 4.635535 -2.464973 0.032899 7 H 7 1.4430 1.100 3.258369 -2.829656 -1.011084 8 H 8 1.4430 1.100 2.517011 -2.037185 1.271232 9 H 9 1.4430 1.100 3.382621 -0.533607 1.027454 10 H 10 1.4430 1.100 1.909707 -0.021978 -0.946174 11 H 11 1.4430 1.100 1.042659 -1.524325 -0.672103 12 C 12 1.9255 1.100 -0.577074 0.556547 0.228373 13 H 13 1.4430 1.100 -0.433385 0.999968 -0.748874 14 H 14 1.4430 1.100 -1.073567 1.262575 0.882872 15 H 15 1.4430 1.100 0.449302 -0.660596 1.665809 16 H 16 1.4430 1.100 1.229783 0.853831 1.234949 17 Br 17 2.0945 1.100 -1.979954 -0.858817 -0.063945 18 Cl 18 1.9735 1.100 1.001985 3.388456 -0.210393 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.14D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000178 -0.000049 0.000204 Rot= 1.000000 0.000006 -0.000030 0.000006 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7990272. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 966. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 811 510. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-13 for 1028 1018. Error on total polarization charges = 0.03171 SCF Done: E(RB3LYP) = -3231.81632939 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.64384743D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.57D-02 9.45D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.00D-03 9.95D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.05D-05 1.48D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.24D-07 7.47D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 7.87D-10 3.47D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.16D-12 1.45D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.06D-15 6.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 302 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161076 -0.000305837 0.000368693 2 6 -0.000853556 -0.001121846 0.000323451 3 6 -0.000151100 -0.000085830 -0.000035956 4 6 -0.000171249 0.000123671 -0.000208560 5 1 -0.000089487 0.000003330 -0.000055120 6 1 0.000029160 0.000082218 -0.000040286 7 1 0.000013423 -0.000036654 0.000034631 8 1 0.000059726 0.000008285 0.000034711 9 1 -0.000034702 0.000039294 -0.000058702 10 1 -0.000139796 -0.000160729 -0.000047690 11 1 -0.000084809 -0.000140756 0.000138445 12 6 -0.000277797 -0.000187354 0.000798813 13 1 -0.000028408 0.000043451 0.000096284 14 1 -0.000030338 -0.000063270 0.000108638 15 1 0.000010169 0.000023045 0.000071649 16 1 0.000023611 -0.000020118 -0.000037048 17 35 0.000394887 -0.001909890 -0.000933371 18 17 0.001491342 0.003708989 -0.000558581 ------------------------------------------------------------------- Cartesian Forces: Max 0.003708989 RMS 0.000671500 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 6.45562 # 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 0.692069 -0.007723 0.825311 2 6 0 1.597624 -0.732888 -0.166370 3 6 0 2.837799 -1.326568 0.502050 4 6 0 3.775485 -2.025799 -0.480543 5 1 0 4.151330 -1.324949 -1.231051 6 1 0 4.637136 -2.461038 0.031000 7 1 0 3.258853 -2.831638 -1.009421 8 1 0 2.519938 -2.036884 1.273127 9 1 0 3.381070 -0.531518 1.024587 10 1 0 1.902946 -0.029684 -0.948850 11 1 0 1.038231 -1.531595 -0.665453 12 6 0 -0.578221 0.555746 0.231689 13 1 0 -0.434725 1.002171 -0.744272 14 1 0 -1.075144 1.259548 0.888330 15 1 0 0.449749 -0.659514 1.669506 16 1 0 1.231035 0.853018 1.233205 17 35 0 -1.979702 -0.860029 -0.064539 18 17 0 1.004108 3.393757 -0.211187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526213 0.000000 3 C 2.539292 1.528815 0.000000 4 C 3.909647 2.552137 1.527635 0.000000 5 H 4.234406 2.829399 2.174628 1.093487 0.000000 6 H 4.713092 3.502013 2.178652 1.092498 1.766205 7 H 4.234280 2.806274 2.174183 1.093617 1.765148 8 H 2.767515 2.150168 1.095511 2.156821 3.072328 9 H 2.746779 2.153975 1.095579 2.157280 2.512118 10 H 2.148104 1.095442 2.158928 2.776723 2.610092 11 H 2.159720 1.095416 2.154888 2.787649 3.170802 12 C 1.511133 2.559947 3.909654 5.111399 5.295779 13 H 2.180170 2.734016 4.205444 5.192690 5.165689 14 H 2.175544 3.496553 4.706201 6.016305 6.203824 15 H 1.093716 2.166435 2.740565 4.189267 4.749498 16 H 1.094411 2.146694 2.804795 4.206988 4.398207 17 Br 2.942214 3.581032 4.873089 5.886786 6.258311 18 Cl 3.569560 4.169349 5.113961 6.093002 5.762926 6 7 8 9 10 6 H 0.000000 7 H 1.766206 0.000000 8 H 2.491046 2.527382 0.000000 9 H 2.507582 3.072895 1.751984 0.000000 10 H 3.787794 3.113375 3.057240 2.516176 0.000000 11 H 3.781670 2.596072 2.491759 3.057005 1.756070 12 C 6.028367 5.266675 4.171920 4.181724 2.809375 13 H 6.190205 5.330190 4.694230 4.476757 2.563452 14 H 6.870802 6.254822 4.892765 4.804615 3.729125 15 H 4.844006 4.448128 2.517925 3.004154 3.060107 16 H 4.902019 4.766352 3.164554 2.565758 2.447854 17 Br 6.808443 5.676487 4.839535 5.480145 4.067731 18 Cl 6.894648 6.669078 5.830334 4.752354 3.615523 11 12 13 14 15 11 H 0.000000 12 C 2.788327 0.000000 13 H 2.931857 1.082767 0.000000 14 H 3.830284 1.083258 1.772503 0.000000 15 H 2.561029 2.144970 3.061016 2.572613 0.000000 16 H 3.054251 2.089213 2.589868 2.366995 1.757418 17 Br 3.149606 2.014030 2.513320 2.493750 2.991547 18 Cl 4.946373 3.279361 2.841496 3.176015 4.502590 16 17 18 16 H 0.000000 17 Br 3.863612 0.000000 18 Cl 2.931402 5.198011 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8778217 0.6490627 0.3897804 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 542.0855535011 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 542.0583151702 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.692069 -0.007723 0.825311 2 C 2 1.9255 1.100 1.597624 -0.732888 -0.166370 3 C 3 1.9255 1.100 2.837799 -1.326568 0.502050 4 C 4 1.9255 1.100 3.775485 -2.025799 -0.480543 5 H 5 1.4430 1.100 4.151330 -1.324949 -1.231051 6 H 6 1.4430 1.100 4.637136 -2.461038 0.031000 7 H 7 1.4430 1.100 3.258853 -2.831638 -1.009421 8 H 8 1.4430 1.100 2.519938 -2.036884 1.273127 9 H 9 1.4430 1.100 3.381070 -0.531518 1.024587 10 H 10 1.4430 1.100 1.902946 -0.029684 -0.948850 11 H 11 1.4430 1.100 1.038231 -1.531595 -0.665453 12 C 12 1.9255 1.100 -0.578221 0.555746 0.231689 13 H 13 1.4430 1.100 -0.434725 1.002171 -0.744272 14 H 14 1.4430 1.100 -1.075144 1.259548 0.888330 15 H 15 1.4430 1.100 0.449749 -0.659514 1.669506 16 H 16 1.4430 1.100 1.231035 0.853018 1.233205 17 Br 17 2.0945 1.100 -1.979702 -0.860029 -0.064539 18 Cl 18 1.9735 1.100 1.004108 3.393757 -0.211187 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.14D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000179 -0.000049 0.000204 Rot= 1.000000 0.000005 -0.000031 0.000005 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7970700. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 940 741. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 974 713. Error on total polarization charges = 0.03171 SCF Done: E(RB3LYP) = -3231.81641820 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.64638963D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.56D-02 9.43D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.99D-03 9.95D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 8.02D-05 1.48D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.19D-07 7.51D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 7.70D-10 3.42D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.13D-12 1.43D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.01D-15 6.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 302 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154650 -0.000291925 0.000364650 2 6 -0.000820787 -0.001077116 0.000325607 3 6 -0.000138835 -0.000074644 -0.000035933 4 6 -0.000181884 0.000105118 -0.000209743 5 1 -0.000088483 0.000000391 -0.000054926 6 1 0.000026772 0.000078226 -0.000040675 7 1 0.000010488 -0.000036494 0.000034557 8 1 0.000059045 0.000010219 0.000034288 9 1 -0.000032025 0.000038578 -0.000058645 10 1 -0.000135436 -0.000156527 -0.000044132 11 1 -0.000080897 -0.000134839 0.000135188 12 6 -0.000267031 -0.000185562 0.000770624 13 1 -0.000027383 0.000040310 0.000092656 14 1 -0.000029546 -0.000060960 0.000103844 15 1 0.000010247 0.000022929 0.000069822 16 1 0.000022189 -0.000019103 -0.000035580 17 35 0.000391674 -0.001866640 -0.000919387 18 17 0.001436543 0.003608039 -0.000532213 ------------------------------------------------------------------- Cartesian Forces: Max 0.003608039 RMS 0.000652604 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 6.54785 # 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 0.691402 -0.008970 0.826883 2 6 0 1.594119 -0.737484 -0.164918 3 6 0 2.837222 -1.326871 0.501886 4 6 0 3.774654 -2.025376 -0.481448 5 1 0 4.146844 -1.324832 -1.234060 6 1 0 4.638666 -2.457180 0.029022 7 1 0 3.259201 -2.833678 -1.007710 8 1 0 2.522922 -2.036480 1.275066 9 1 0 3.379609 -0.529396 1.021635 10 1 0 1.896187 -0.037349 -0.951437 11 1 0 1.033862 -1.538799 -0.658748 12 6 0 -0.579359 0.554927 0.234986 13 1 0 -0.436053 1.004284 -0.739709 14 1 0 -1.076723 1.256542 0.893704 15 1 0 0.450209 -0.658413 1.673220 16 1 0 1.232252 0.852230 1.231490 17 35 0 -1.979444 -0.861251 -0.065142 18 17 0 1.006218 3.399077 -0.211966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526204 0.000000 3 C 2.539100 1.528826 0.000000 4 C 3.909485 2.552174 1.527624 0.000000 5 H 4.233091 2.829214 2.174540 1.093487 0.000000 6 H 4.712877 3.502032 2.178623 1.092497 1.766205 7 H 4.235363 2.806568 2.174262 1.093616 1.765152 8 H 2.768777 2.150260 1.095507 2.156919 3.072342 9 H 2.745037 2.153877 1.095576 2.157145 2.511878 10 H 2.148193 1.095467 2.158834 2.775209 2.608246 11 H 2.159804 1.095381 2.155016 2.789290 3.172921 12 C 1.511012 2.560128 3.909658 5.111622 5.294203 13 H 2.179919 2.736008 4.205969 5.193804 5.164505 14 H 2.175374 3.497173 4.706008 6.016469 6.202945 15 H 1.093726 2.166456 2.741658 4.190838 4.749895 16 H 1.094482 2.146647 2.802986 4.204591 4.394700 17 Br 2.942025 3.577097 4.872227 5.885418 6.254014 18 Cl 3.576745 4.178395 5.118276 6.096028 5.763985 6 7 8 9 10 6 H 0.000000 7 H 1.766207 0.000000 8 H 2.491182 2.527588 0.000000 9 H 2.507360 3.072858 1.751982 0.000000 10 H 3.786565 3.111339 3.057227 2.517076 0.000000 11 H 3.782997 2.598196 2.490908 3.056978 1.756025 12 C 6.028515 5.268916 4.173884 4.179474 2.808330 13 H 6.190755 5.334480 4.696924 4.473677 2.563039 14 H 6.870595 6.256637 4.893554 4.802587 3.730536 15 H 4.845835 4.450798 2.520661 3.003763 3.060294 16 H 4.899161 4.765339 3.164233 2.562045 2.448945 17 Br 6.808468 5.676469 4.842378 5.478199 4.060154 18 Cl 6.895542 6.675056 5.835832 4.752648 3.626002 11 12 13 14 15 11 H 0.000000 12 C 2.790148 0.000000 13 H 2.938447 1.082815 0.000000 14 H 3.831267 1.083303 1.772606 0.000000 15 H 2.560040 2.144929 3.061413 2.570256 0.000000 16 H 3.054403 2.088862 2.586887 2.368319 1.757487 17 Br 3.145067 2.013921 2.513427 2.493860 2.994371 18 Cl 4.958124 3.286793 2.844942 3.186159 4.508470 16 17 18 16 H 0.000000 17 Br 3.864229 0.000000 18 Cl 2.936168 5.204434 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8762555 0.6487254 0.3893969 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.9254340748 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 541.8982138624 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.691402 -0.008970 0.826883 2 C 2 1.9255 1.100 1.594119 -0.737484 -0.164918 3 C 3 1.9255 1.100 2.837222 -1.326871 0.501886 4 C 4 1.9255 1.100 3.774654 -2.025376 -0.481448 5 H 5 1.4430 1.100 4.146844 -1.324832 -1.234060 6 H 6 1.4430 1.100 4.638666 -2.457180 0.029022 7 H 7 1.4430 1.100 3.259201 -2.833678 -1.007710 8 H 8 1.4430 1.100 2.522922 -2.036480 1.275066 9 H 9 1.4430 1.100 3.379609 -0.529396 1.021635 10 H 10 1.4430 1.100 1.896187 -0.037349 -0.951437 11 H 11 1.4430 1.100 1.033862 -1.538799 -0.658748 12 C 12 1.9255 1.100 -0.579359 0.554927 0.234986 13 H 13 1.4430 1.100 -0.436053 1.004284 -0.739709 14 H 14 1.4430 1.100 -1.076723 1.256542 0.893704 15 H 15 1.4430 1.100 0.450209 -0.658413 1.673220 16 H 16 1.4430 1.100 1.232252 0.852230 1.231490 17 Br 17 2.0945 1.100 -1.979444 -0.861251 -0.065142 18 Cl 18 1.9735 1.100 1.006218 3.399077 -0.211966 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.14D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000181 -0.000049 0.000204 Rot= 1.000000 0.000005 -0.000031 0.000005 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7980483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1485 793. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 981 242. Error on total polarization charges = 0.03171 SCF Done: E(RB3LYP) = -3231.81650426 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.64850258D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.55D-02 9.41D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.98D-03 9.95D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.99D-05 1.48D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.16D-07 7.53D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 7.58D-10 3.37D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.11D-12 1.42D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.98D-15 6.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 302 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149272 -0.000279073 0.000359958 2 6 -0.000788119 -0.001033190 0.000327189 3 6 -0.000127041 -0.000063805 -0.000035493 4 6 -0.000192248 0.000087110 -0.000210428 5 1 -0.000087519 -0.000002460 -0.000054675 6 1 0.000024454 0.000074336 -0.000041030 7 1 0.000007639 -0.000036325 0.000034533 8 1 0.000058297 0.000012054 0.000033842 9 1 -0.000029428 0.000037832 -0.000058485 10 1 -0.000131708 -0.000150610 -0.000040627 11 1 -0.000077033 -0.000129097 0.000131994 12 6 -0.000256870 -0.000183748 0.000741642 13 1 -0.000026309 0.000037360 0.000088979 14 1 -0.000028693 -0.000058648 0.000099082 15 1 0.000010074 0.000022496 0.000067793 16 1 0.000020673 -0.000018267 -0.000033829 17 35 0.000388228 -0.001824003 -0.000903186 18 17 0.001384875 0.003508039 -0.000507259 ------------------------------------------------------------------- Cartesian Forces: Max 0.003508039 RMS 0.000633988 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 6.64008 # 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 0.690734 -0.010203 0.828485 2 6 0 1.590645 -0.742031 -0.163413 3 6 0 2.836679 -1.327134 0.501718 4 6 0 3.773752 -2.025019 -0.482385 5 1 0 4.142267 -1.324857 -1.237159 6 1 0 4.640124 -2.453401 0.026964 7 1 0 3.259408 -2.835776 -1.005946 8 1 0 2.525958 -2.035968 1.277047 9 1 0 3.378241 -0.527243 1.018600 10 1 0 1.889419 -0.044948 -0.953926 11 1 0 1.029556 -1.545929 -0.651997 12 6 0 -0.580490 0.554091 0.238260 13 1 0 -0.437366 1.006306 -0.735190 14 1 0 -1.078304 1.253555 0.898993 15 1 0 0.450668 -0.657306 1.676943 16 1 0 1.233427 0.851458 1.229818 17 35 0 -1.979180 -0.862484 -0.065754 18 17 0 1.008319 3.404417 -0.212733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526196 0.000000 3 C 2.538929 1.528838 0.000000 4 C 3.909330 2.552206 1.527615 0.000000 5 H 4.231817 2.829026 2.174455 1.093487 0.000000 6 H 4.712677 3.502049 2.178596 1.092496 1.766204 7 H 4.236400 2.806848 2.174340 1.093615 1.765157 8 H 2.770014 2.150351 1.095504 2.157014 3.072355 9 H 2.743386 2.153784 1.095574 2.157016 2.511647 10 H 2.148264 1.095491 2.158750 2.773759 2.606475 11 H 2.159879 1.095347 2.155139 2.790861 3.174941 12 C 1.510895 2.560293 3.909663 5.111806 5.292611 13 H 2.179675 2.737964 4.206455 5.194840 5.163268 14 H 2.175214 3.497766 4.705835 6.016619 6.202073 15 H 1.093735 2.166481 2.742786 4.192401 4.750318 16 H 1.094552 2.146603 2.801216 4.202262 4.391317 17 Br 2.941851 3.573192 4.871389 5.883986 6.249647 18 Cl 3.583940 4.187430 5.122589 6.099107 5.765163 6 7 8 9 10 6 H 0.000000 7 H 1.766208 0.000000 8 H 2.491316 2.527786 0.000000 9 H 2.507145 3.072822 1.751980 0.000000 10 H 3.785389 3.109388 3.057219 2.517948 0.000000 11 H 3.784269 2.600235 2.490095 3.056949 1.755980 12 C 6.028637 5.271059 4.175824 4.177292 2.807241 13 H 6.191233 5.338637 4.699556 4.470617 2.562598 14 H 6.870399 6.258368 4.894344 4.800661 3.731863 15 H 4.847673 4.453386 2.523382 3.003501 3.060467 16 H 4.896380 4.764340 3.163874 2.558449 2.450022 17 Br 6.808436 5.676323 4.845251 5.476329 4.052563 18 Cl 6.896484 6.681062 5.841273 4.752963 3.636458 11 12 13 14 15 11 H 0.000000 12 C 2.791933 0.000000 13 H 2.944943 1.082861 0.000000 14 H 3.832200 1.083346 1.772706 0.000000 15 H 2.559048 2.144896 3.061796 2.567947 0.000000 16 H 3.054546 2.088518 2.583947 2.369647 1.757555 17 Br 3.140585 2.013813 2.513506 2.493980 2.997208 18 Cl 4.969841 3.294248 2.848491 3.196269 4.514360 16 17 18 16 H 0.000000 17 Br 3.864835 0.000000 18 Cl 2.940957 5.210873 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8746977 0.6483817 0.3890131 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.7653182361 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 541.7381161401 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.690734 -0.010203 0.828485 2 C 2 1.9255 1.100 1.590645 -0.742031 -0.163413 3 C 3 1.9255 1.100 2.836679 -1.327134 0.501718 4 C 4 1.9255 1.100 3.773752 -2.025019 -0.482385 5 H 5 1.4430 1.100 4.142267 -1.324857 -1.237159 6 H 6 1.4430 1.100 4.640124 -2.453401 0.026964 7 H 7 1.4430 1.100 3.259408 -2.835776 -1.005946 8 H 8 1.4430 1.100 2.525958 -2.035968 1.277047 9 H 9 1.4430 1.100 3.378241 -0.527243 1.018600 10 H 10 1.4430 1.100 1.889419 -0.044948 -0.953926 11 H 11 1.4430 1.100 1.029556 -1.545929 -0.651997 12 C 12 1.9255 1.100 -0.580490 0.554091 0.238260 13 H 13 1.4430 1.100 -0.437366 1.006306 -0.735190 14 H 14 1.4430 1.100 -1.078304 1.253555 0.898993 15 H 15 1.4430 1.100 0.450668 -0.657306 1.676943 16 H 16 1.4430 1.100 1.233427 0.851458 1.229818 17 Br 17 2.0945 1.100 -1.979180 -0.862484 -0.065754 18 Cl 18 1.9735 1.100 1.008319 3.404417 -0.212733 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.14D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000183 -0.000048 0.000204 Rot= 1.000000 0.000004 -0.000031 0.000005 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8000067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1082 549. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 948. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 799 111. Error on total polarization charges = 0.03171 SCF Done: E(RB3LYP) = -3231.81658761 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65014404D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.55D-02 9.39D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.97D-03 9.94D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.97D-05 1.48D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.14D-07 7.50D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 7.49D-10 3.34D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.09D-12 1.40D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.95D-15 6.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 302 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145209 -0.000267636 0.000355404 2 6 -0.000756236 -0.000989200 0.000328142 3 6 -0.000115914 -0.000052846 -0.000035232 4 6 -0.000202247 0.000069742 -0.000210683 5 1 -0.000086554 -0.000005232 -0.000054375 6 1 0.000022197 0.000070552 -0.000041317 7 1 0.000004899 -0.000036145 0.000034550 8 1 0.000057454 0.000013839 0.000033332 9 1 -0.000026933 0.000037096 -0.000058270 10 1 -0.000127462 -0.000141996 -0.000036944 11 1 -0.000073227 -0.000123396 0.000128639 12 6 -0.000247357 -0.000181878 0.000712852 13 1 -0.000025182 0.000034615 0.000085377 14 1 -0.000028980 -0.000057286 0.000095617 15 1 0.000009652 0.000021806 0.000065698 16 1 0.000019077 -0.000017627 -0.000031878 17 35 0.000384187 -0.001782075 -0.000885211 18 17 0.001337834 0.003407668 -0.000485701 ------------------------------------------------------------------- Cartesian Forces: Max 0.003407668 RMS 0.000615633 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= -0.0000084660 Current lowest Hessian eigenvalue = 0.0000012176 Pt 73 Step number 1 out of a maximum of 20 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 6.73231 # 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 0.690058 -0.011430 0.830124 2 6 0 1.587207 -0.746510 -0.161858 3 6 0 2.836167 -1.327354 0.501544 4 6 0 3.772773 -2.024727 -0.483354 5 1 0 4.137592 -1.325029 -1.240349 6 1 0 4.641509 -2.449698 0.024825 7 1 0 3.259470 -2.837937 -1.004124 8 1 0 2.529039 -2.035346 1.279066 9 1 0 3.376966 -0.525058 1.015482 10 1 0 1.882655 -0.052397 -0.956265 11 1 0 1.025329 -1.552947 -0.645244 12 6 0 -0.581622 0.553234 0.241523 13 1 0 -0.438679 1.008270 -0.730688 14 1 0 -1.079920 1.250538 0.904245 15 1 0 0.451113 -0.656212 1.680673 16 1 0 1.234546 0.850690 1.228210 17 35 0 -1.978911 -0.863731 -0.066374 18 17 0 1.010420 3.409774 -0.213494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526186 0.000000 3 C 2.538780 1.528850 0.000000 4 C 3.909184 2.552235 1.527607 0.000000 5 H 4.230590 2.828832 2.174374 1.093486 0.000000 6 H 4.712496 3.502065 2.178572 1.092495 1.766204 7 H 4.237391 2.807124 2.174415 1.093615 1.765161 8 H 2.771216 2.150444 1.095501 2.157107 3.072368 9 H 2.741833 2.153697 1.095570 2.156891 2.511430 10 H 2.148290 1.095521 2.158682 2.772414 2.604810 11 H 2.159951 1.095313 2.155261 2.792353 3.176834 12 C 1.510783 2.560443 3.909668 5.111956 5.291011 13 H 2.179442 2.739896 4.206916 5.195823 5.162004 14 H 2.175059 3.498334 4.705681 6.016762 6.201230 15 H 1.093742 2.166514 2.743950 4.193957 4.750770 16 H 1.094620 2.146556 2.799484 4.200009 4.388076 17 Br 2.941686 3.569321 4.870570 5.882487 6.245207 18 Cl 3.591158 4.196433 5.126891 6.102232 5.766454 6 7 8 9 10 6 H 0.000000 7 H 1.766210 0.000000 8 H 2.491452 2.527971 0.000000 9 H 2.506932 3.072788 1.751978 0.000000 10 H 3.784291 3.107595 3.057222 2.518762 0.000000 11 H 3.785486 2.602187 2.489341 3.056921 1.755960 12 C 6.028735 5.273108 4.177734 4.175182 2.806091 13 H 6.191659 5.342694 4.702133 4.467589 2.562126 14 H 6.870216 6.260016 4.895111 4.798849 3.733094 15 H 4.849520 4.455887 2.526080 3.003381 3.060613 16 H 4.893679 4.763360 3.163464 2.554976 2.451029 17 Br 6.808345 5.676046 4.848144 5.474535 4.044980 18 Cl 6.897464 6.687094 5.846647 4.753297 3.646798 11 12 13 14 15 11 H 0.000000 12 C 2.793680 0.000000 13 H 2.951347 1.082905 0.000000 14 H 3.833082 1.083390 1.772820 0.000000 15 H 2.558075 2.144867 3.062171 2.565657 0.000000 16 H 3.054680 2.088180 2.581045 2.370988 1.757624 17 Br 3.136171 2.013705 2.513566 2.494076 3.000042 18 Cl 4.981489 3.301736 2.852122 3.206426 4.520281 16 17 18 16 H 0.000000 17 Br 3.865422 0.000000 18 Cl 2.945786 5.217336 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8731508 0.6480299 0.3886290 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.6053122305 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 541.5781282626 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.690058 -0.011430 0.830124 2 C 2 1.9255 1.100 1.587207 -0.746510 -0.161858 3 C 3 1.9255 1.100 2.836167 -1.327354 0.501544 4 C 4 1.9255 1.100 3.772773 -2.024727 -0.483354 5 H 5 1.4430 1.100 4.137592 -1.325029 -1.240349 6 H 6 1.4430 1.100 4.641509 -2.449698 0.024825 7 H 7 1.4430 1.100 3.259470 -2.837937 -1.004124 8 H 8 1.4430 1.100 2.529039 -2.035346 1.279066 9 H 9 1.4430 1.100 3.376966 -0.525058 1.015482 10 H 10 1.4430 1.100 1.882655 -0.052397 -0.956265 11 H 11 1.4430 1.100 1.025329 -1.552947 -0.645244 12 C 12 1.9255 1.100 -0.581622 0.553234 0.241523 13 H 13 1.4430 1.100 -0.438679 1.008270 -0.730688 14 H 14 1.4430 1.100 -1.079920 1.250538 0.904245 15 H 15 1.4430 1.100 0.451113 -0.656212 1.680673 16 H 16 1.4430 1.100 1.234546 0.850690 1.228210 17 Br 17 2.0945 1.100 -1.978911 -0.863731 -0.066374 18 Cl 18 1.9735 1.100 1.010420 3.409774 -0.213494 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.14D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000185 -0.000047 0.000205 Rot= 1.000000 0.000003 -0.000032 0.000005 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8029488. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 943 716. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1011 231. Error on total polarization charges = 0.03170 SCF Done: E(RB3LYP) = -3231.81666826 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65122357D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.54D-02 9.37D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.96D-03 9.92D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.94D-05 1.47D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.13D-07 7.46D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 7.43D-10 3.30D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.08D-12 1.39D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.93D-15 6.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 302 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142912 -0.000258025 0.000352301 2 6 -0.000723098 -0.000939573 0.000327649 3 6 -0.000105898 -0.000041467 -0.000035500 4 6 -0.000212021 0.000053230 -0.000210606 5 1 -0.000085553 -0.000007915 -0.000054013 6 1 0.000019958 0.000066886 -0.000041509 7 1 0.000002245 -0.000035924 0.000034584 8 1 0.000056286 0.000015532 0.000032601 9 1 -0.000024510 0.000036258 -0.000057860 10 1 -0.000123007 -0.000134807 -0.000032990 11 1 -0.000069214 -0.000116920 0.000124113 12 6 -0.000240569 -0.000180450 0.000688956 13 1 -0.000024431 0.000032637 0.000082580 14 1 -0.000028260 -0.000055929 0.000091781 15 1 0.000009046 0.000020625 0.000063527 16 1 0.000017272 -0.000016753 -0.000029277 17 35 0.000378851 -0.001742973 -0.000867428 18 17 0.001295814 0.003305568 -0.000468911 ------------------------------------------------------------------- Cartesian Forces: Max 0.003305568 RMS 0.000597517 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 6.82453 # 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 0.689368 -0.012655 0.831807 2 6 0 1.583809 -0.750897 -0.160255 3 6 0 2.835684 -1.327526 0.501361 4 6 0 3.771714 -2.024503 -0.484354 5 1 0 4.132815 -1.325352 -1.243635 6 1 0 4.642814 -2.446073 0.022605 7 1 0 3.259381 -2.840162 -1.002240 8 1 0 2.532151 -2.034612 1.281112 9 1 0 3.375787 -0.522847 1.012287 10 1 0 1.875916 -0.059671 -0.958450 11 1 0 1.021190 -1.559823 -0.638515 12 6 0 -0.582763 0.552355 0.244791 13 1 0 -0.439999 1.010188 -0.726179 14 1 0 -1.081568 1.247488 0.909483 15 1 0 0.451541 -0.655156 1.684402 16 1 0 1.235593 0.849922 1.226698 17 35 0 -1.978636 -0.864992 -0.067003 18 17 0 1.012528 3.415147 -0.214257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526176 0.000000 3 C 2.538652 1.528864 0.000000 4 C 3.909050 2.552262 1.527601 0.000000 5 H 4.229417 2.828629 2.174297 1.093486 0.000000 6 H 4.712332 3.502081 2.178549 1.092494 1.766204 7 H 4.238336 2.807402 2.174489 1.093614 1.765165 8 H 2.772370 2.150538 1.095497 2.157195 3.072381 9 H 2.740386 2.153612 1.095567 2.156772 2.511233 10 H 2.148285 1.095553 2.158624 2.771170 2.603243 11 H 2.160019 1.095278 2.155381 2.793757 3.178579 12 C 1.510676 2.560579 3.909675 5.112077 5.289412 13 H 2.179219 2.741804 4.207357 5.196764 5.160731 14 H 2.174904 3.498874 4.705541 6.016897 6.200420 15 H 1.093749 2.166554 2.745142 4.195494 4.751247 16 H 1.094688 2.146513 2.797800 4.197848 4.385004 17 Br 2.941527 3.565492 4.869769 5.880917 6.240692 18 Cl 3.598404 4.205378 5.131175 6.105396 5.767855 6 7 8 9 10 6 H 0.000000 7 H 1.766211 0.000000 8 H 2.491594 2.528137 0.000000 9 H 2.506717 3.072755 1.751977 0.000000 10 H 3.783267 3.105965 3.057233 2.519514 0.000000 11 H 3.786646 2.604048 2.488654 3.056894 1.755953 12 C 6.028814 5.275067 4.179599 4.173156 2.804901 13 H 6.192044 5.346664 4.704647 4.464603 2.561642 14 H 6.870043 6.261582 4.895840 4.797152 3.734240 15 H 4.851363 4.458281 2.528731 3.003408 3.060738 16 H 4.891071 4.762416 3.162999 2.551646 2.451988 17 Br 6.808190 5.675631 4.851044 5.472822 4.037424 18 Cl 6.898477 6.693143 5.851945 4.753651 3.656997 11 12 13 14 15 11 H 0.000000 12 C 2.795387 0.000000 13 H 2.957653 1.082948 0.000000 14 H 3.833912 1.083434 1.772938 0.000000 15 H 2.557121 2.144842 3.062534 2.563392 0.000000 16 H 3.054810 2.087848 2.578182 2.372324 1.757695 17 Br 3.131832 2.013592 2.513607 2.494159 3.002867 18 Cl 4.993035 3.309269 2.855823 3.216640 4.526254 16 17 18 16 H 0.000000 17 Br 3.865988 0.000000 18 Cl 2.950676 5.223825 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8716175 0.6476683 0.3882447 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.4453934545 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 541.4182276369 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.689368 -0.012655 0.831807 2 C 2 1.9255 1.100 1.583809 -0.750897 -0.160255 3 C 3 1.9255 1.100 2.835684 -1.327526 0.501361 4 C 4 1.9255 1.100 3.771714 -2.024503 -0.484354 5 H 5 1.4430 1.100 4.132815 -1.325352 -1.243635 6 H 6 1.4430 1.100 4.642814 -2.446073 0.022605 7 H 7 1.4430 1.100 3.259381 -2.840162 -1.002240 8 H 8 1.4430 1.100 2.532151 -2.034612 1.281112 9 H 9 1.4430 1.100 3.375787 -0.522847 1.012287 10 H 10 1.4430 1.100 1.875916 -0.059671 -0.958450 11 H 11 1.4430 1.100 1.021190 -1.559823 -0.638515 12 C 12 1.9255 1.100 -0.582763 0.552355 0.244791 13 H 13 1.4430 1.100 -0.439999 1.010188 -0.726179 14 H 14 1.4430 1.100 -1.081568 1.247488 0.909483 15 H 15 1.4430 1.100 0.451541 -0.655156 1.684402 16 H 16 1.4430 1.100 1.235593 0.849922 1.226698 17 Br 17 2.0945 1.100 -1.978636 -0.864992 -0.067003 18 Cl 18 1.9735 1.100 1.012528 3.415147 -0.214257 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.14D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000188 -0.000046 0.000207 Rot= 1.000000 0.000003 -0.000032 0.000005 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7980483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 947 393. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 902 599. Error on total polarization charges = 0.03170 SCF Done: E(RB3LYP) = -3231.81674620 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65173959D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.54D-02 9.35D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.95D-03 9.90D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.92D-05 1.46D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.14D-07 7.40D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 7.41D-10 3.26D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.07D-12 1.37D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.91D-15 6.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 302 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141199 -0.000248933 0.000350194 2 6 -0.000689633 -0.000887343 0.000325966 3 6 -0.000096825 -0.000029811 -0.000036069 4 6 -0.000221621 0.000037681 -0.000210174 5 1 -0.000084503 -0.000010476 -0.000053568 6 1 0.000017724 0.000063298 -0.000041615 7 1 -0.000000333 -0.000035620 0.000034597 8 1 0.000054863 0.000017120 0.000031716 9 1 -0.000022150 0.000035337 -0.000057266 10 1 -0.000118310 -0.000127500 -0.000029147 11 1 -0.000065234 -0.000110230 0.000119231 12 6 -0.000235125 -0.000178908 0.000668342 13 1 -0.000023404 0.000031060 0.000079970 14 1 -0.000027534 -0.000054452 0.000088344 15 1 0.000008412 0.000019078 0.000061297 16 1 0.000015500 -0.000015956 -0.000026353 17 35 0.000372146 -0.001706017 -0.000849544 18 17 0.001257225 0.003201674 -0.000455921 ------------------------------------------------------------------- Cartesian Forces: Max 0.003201674 RMS 0.000579566 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 6.91676 # 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 0.688662 -0.013878 0.833542 2 6 0 1.580457 -0.755178 -0.158607 3 6 0 2.835226 -1.327646 0.501168 4 6 0 3.770571 -2.024345 -0.485387 5 1 0 4.127936 -1.325829 -1.247016 6 1 0 4.644036 -2.442529 0.020304 7 1 0 3.259135 -2.842449 -1.000294 8 1 0 2.535284 -2.033761 1.283181 9 1 0 3.374705 -0.520610 1.009019 10 1 0 1.869212 -0.066754 -0.960479 11 1 0 1.017143 -1.566534 -0.631829 12 6 0 -0.583918 0.551455 0.248078 13 1 0 -0.441319 1.012073 -0.721646 14 1 0 -1.083246 1.244410 0.914718 15 1 0 0.451952 -0.654156 1.688126 16 1 0 1.236562 0.849151 1.225305 17 35 0 -1.978357 -0.866271 -0.067641 18 17 0 1.014647 3.420533 -0.215025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526167 0.000000 3 C 2.538542 1.528878 0.000000 4 C 3.908928 2.552287 1.527596 0.000000 5 H 4.228303 2.828414 2.174223 1.093486 0.000000 6 H 4.712185 3.502096 2.178528 1.092494 1.766204 7 H 4.239234 2.807685 2.174560 1.093613 1.765169 8 H 2.773467 2.150633 1.095494 2.157280 3.072394 9 H 2.739050 2.153532 1.095563 2.156660 2.511061 10 H 2.148257 1.095585 2.158575 2.770025 2.601770 11 H 2.160082 1.095244 2.155499 2.795067 3.180162 12 C 1.510572 2.560703 3.909683 5.112170 5.287822 13 H 2.179000 2.743678 4.207767 5.197660 5.159446 14 H 2.174749 3.499385 4.705414 6.017025 6.199648 15 H 1.093755 2.166599 2.746353 4.197000 4.751743 16 H 1.094756 2.146474 2.796167 4.195790 4.382117 17 Br 2.941377 3.561710 4.868983 5.879271 6.236100 18 Cl 3.605681 4.214248 5.135430 6.108593 5.769361 6 7 8 9 10 6 H 0.000000 7 H 1.766212 0.000000 8 H 2.491743 2.528279 0.000000 9 H 2.506497 3.072724 1.751976 0.000000 10 H 3.782313 3.104506 3.057250 2.520202 0.000000 11 H 3.787743 2.605812 2.488034 3.056867 1.755953 12 C 6.028873 5.276938 4.181411 4.171217 2.803683 13 H 6.192382 5.350546 4.707080 4.461654 2.561144 14 H 6.869880 6.263063 4.896522 4.795572 3.735308 15 H 4.853192 4.460550 2.531317 3.003582 3.060846 16 H 4.888564 4.761513 3.162469 2.548466 2.452913 17 Br 6.807967 5.675073 4.853937 5.471193 4.029910 18 Cl 6.899517 6.699203 5.857156 4.754026 3.667036 11 12 13 14 15 11 H 0.000000 12 C 2.797053 0.000000 13 H 2.963848 1.082991 0.000000 14 H 3.834690 1.083478 1.773059 0.000000 15 H 2.556182 2.144822 3.062883 2.561160 0.000000 16 H 3.054935 2.087521 2.575354 2.373648 1.757768 17 Br 3.127571 2.013476 2.513641 2.494239 3.005680 18 Cl 5.004455 3.316848 2.859577 3.226916 4.532295 16 17 18 16 H 0.000000 17 Br 3.866534 0.000000 18 Cl 2.955639 5.230343 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8701002 0.6472958 0.3878606 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.2854942242 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 541.2583465716 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.688662 -0.013878 0.833542 2 C 2 1.9255 1.100 1.580457 -0.755178 -0.158607 3 C 3 1.9255 1.100 2.835226 -1.327646 0.501168 4 C 4 1.9255 1.100 3.770571 -2.024345 -0.485387 5 H 5 1.4430 1.100 4.127936 -1.325829 -1.247016 6 H 6 1.4430 1.100 4.644036 -2.442529 0.020304 7 H 7 1.4430 1.100 3.259135 -2.842449 -1.000294 8 H 8 1.4430 1.100 2.535284 -2.033761 1.283181 9 H 9 1.4430 1.100 3.374705 -0.520610 1.009019 10 H 10 1.4430 1.100 1.869212 -0.066754 -0.960479 11 H 11 1.4430 1.100 1.017143 -1.566534 -0.631829 12 C 12 1.9255 1.100 -0.583918 0.551455 0.248078 13 H 13 1.4430 1.100 -0.441319 1.012073 -0.721646 14 H 14 1.4430 1.100 -1.083246 1.244410 0.914718 15 H 15 1.4430 1.100 0.451952 -0.654156 1.688126 16 H 16 1.4430 1.100 1.236562 0.849151 1.225305 17 Br 17 2.0945 1.100 -1.978357 -0.866271 -0.067641 18 Cl 18 1.9735 1.100 1.014647 3.420533 -0.215025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000191 -0.000043 0.000209 Rot= 1.000000 0.000002 -0.000033 0.000005 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8009868. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 803 543. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1006 226. Error on total polarization charges = 0.03170 SCF Done: E(RB3LYP) = -3231.81682147 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65169537D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.53D-02 9.33D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.93D-03 9.87D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.90D-05 1.44D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.15D-07 7.33D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 7.41D-10 3.23D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.06D-12 1.36D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.90D-15 6.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 302 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139477 -0.000240011 0.000348751 2 6 -0.000656404 -0.000834353 0.000323390 3 6 -0.000088554 -0.000018142 -0.000036788 4 6 -0.000230957 0.000023104 -0.000209408 5 1 -0.000083390 -0.000012891 -0.000053022 6 1 0.000015504 0.000059766 -0.000041649 7 1 -0.000002837 -0.000035216 0.000034561 8 1 0.000053286 0.000018605 0.000030740 9 1 -0.000019876 0.000034374 -0.000056543 10 1 -0.000113474 -0.000120168 -0.000025506 11 1 -0.000061353 -0.000103527 0.000114221 12 6 -0.000229811 -0.000176816 0.000649549 13 1 -0.000022566 0.000029475 0.000077706 14 1 -0.000026810 -0.000052945 0.000085166 15 1 0.000007786 0.000017341 0.000059073 16 1 0.000013583 -0.000015475 -0.000023259 17 35 0.000364754 -0.001670039 -0.000831437 18 17 0.001220597 0.003096918 -0.000445545 ------------------------------------------------------------------- Cartesian Forces: Max 0.003096918 RMS 0.000561768 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 7.00899 # 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 0.687940 -0.015100 0.835333 2 6 0 1.577153 -0.759343 -0.156917 3 6 0 2.834793 -1.327712 0.500964 4 6 0 3.769339 -2.024254 -0.486453 5 1 0 4.122952 -1.326461 -1.250491 6 1 0 4.645167 -2.439069 0.017921 7 1 0 3.258725 -2.844797 -0.998284 8 1 0 2.538430 -2.032793 1.285267 9 1 0 3.373721 -0.518350 1.005681 10 1 0 1.862552 -0.073634 -0.962352 11 1 0 1.013192 -1.573068 -0.625194 12 6 0 -0.585086 0.550534 0.251389 13 1 0 -0.442640 1.013927 -0.717082 14 1 0 -1.084954 1.241305 0.919960 15 1 0 0.452343 -0.653225 1.691840 16 1 0 1.237447 0.848372 1.224050 17 35 0 -1.978074 -0.867569 -0.068288 18 17 0 1.016779 3.425928 -0.215804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526158 0.000000 3 C 2.538451 1.528891 0.000000 4 C 3.908816 2.552308 1.527592 0.000000 5 H 4.227250 2.828184 2.174155 1.093486 0.000000 6 H 4.712053 3.502108 2.178509 1.092493 1.766204 7 H 4.240080 2.807971 2.174629 1.093612 1.765174 8 H 2.774498 2.150726 1.095492 2.157359 3.072407 9 H 2.737828 2.153455 1.095559 2.156554 2.510916 10 H 2.148212 1.095617 2.158531 2.768977 2.600386 11 H 2.160138 1.095210 2.155612 2.796276 3.181575 12 C 1.510473 2.560814 3.909689 5.112236 5.286245 13 H 2.178784 2.745512 4.208144 5.198509 5.158156 14 H 2.174596 3.499867 4.705297 6.017145 6.198916 15 H 1.093761 2.166647 2.747579 4.198469 4.752256 16 H 1.094825 2.146443 2.794586 4.193838 4.379428 17 Br 2.941235 3.557978 4.868210 5.877545 6.231429 18 Cl 3.612990 4.223029 5.139652 6.111818 5.770969 6 7 8 9 10 6 H 0.000000 7 H 1.766214 0.000000 8 H 2.491900 2.528395 0.000000 9 H 2.506273 3.072695 1.751975 0.000000 10 H 3.781424 3.103213 3.057271 2.520825 0.000000 11 H 3.788773 2.607471 2.487481 3.056842 1.755959 12 C 6.028912 5.278716 4.183161 4.169368 2.802444 13 H 6.192673 5.354337 4.709425 4.458744 2.560637 14 H 6.869725 6.264458 4.897150 4.794113 3.736303 15 H 4.855000 4.462683 2.533826 3.003908 3.060940 16 H 4.886162 4.760654 3.161869 2.545444 2.453815 17 Br 6.807670 5.674363 4.856817 5.469651 4.022449 18 Cl 6.900581 6.705265 5.862275 4.754422 3.676901 11 12 13 14 15 11 H 0.000000 12 C 2.798674 0.000000 13 H 2.969922 1.083033 0.000000 14 H 3.835416 1.083522 1.773182 0.000000 15 H 2.555252 2.144806 3.063216 2.558969 0.000000 16 H 3.055056 2.087200 2.572566 2.374955 1.757842 17 Br 3.123387 2.013361 2.513666 2.494323 3.008474 18 Cl 5.015733 3.324475 2.863378 3.237255 4.538412 16 17 18 16 H 0.000000 17 Br 3.867061 0.000000 18 Cl 2.960688 5.236890 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8686007 0.6469117 0.3874769 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.1256119335 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 541.0984824528 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.687940 -0.015100 0.835333 2 C 2 1.9255 1.100 1.577153 -0.759343 -0.156917 3 C 3 1.9255 1.100 2.834793 -1.327712 0.500964 4 C 4 1.9255 1.100 3.769339 -2.024254 -0.486453 5 H 5 1.4430 1.100 4.122952 -1.326461 -1.250491 6 H 6 1.4430 1.100 4.645167 -2.439069 0.017921 7 H 7 1.4430 1.100 3.258725 -2.844797 -0.998284 8 H 8 1.4430 1.100 2.538430 -2.032793 1.285267 9 H 9 1.4430 1.100 3.373721 -0.518350 1.005681 10 H 10 1.4430 1.100 1.862552 -0.073634 -0.962352 11 H 11 1.4430 1.100 1.013192 -1.573068 -0.625194 12 C 12 1.9255 1.100 -0.585086 0.550534 0.251389 13 H 13 1.4430 1.100 -0.442640 1.013927 -0.717082 14 H 14 1.4430 1.100 -1.084954 1.241305 0.919960 15 H 15 1.4430 1.100 0.452343 -0.653225 1.691840 16 H 16 1.4430 1.100 1.237447 0.848372 1.224050 17 Br 17 2.0945 1.100 -1.978074 -0.867569 -0.068288 18 Cl 18 1.9735 1.100 1.016779 3.425928 -0.215804 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000194 -0.000041 0.000212 Rot= 1.000000 0.000002 -0.000034 0.000005 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8049132. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 843 542. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1348. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 913 576. Error on total polarization charges = 0.03170 SCF Done: E(RB3LYP) = -3231.81689411 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65109933D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.52D-02 9.31D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.92D-03 9.83D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.88D-05 1.42D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.17D-07 7.24D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 7.44D-10 3.18D-06. 37 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.05D-12 1.35D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.96D-15 6.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 301 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137690 -0.000231354 0.000347415 2 6 -0.000623706 -0.000781544 0.000320021 3 6 -0.000080904 -0.000006763 -0.000037492 4 6 -0.000239863 0.000009441 -0.000208320 5 1 -0.000082211 -0.000015142 -0.000052371 6 1 0.000013321 0.000056277 -0.000041621 7 1 -0.000005257 -0.000034713 0.000034459 8 1 0.000051646 0.000019980 0.000029721 9 1 -0.000017702 0.000033395 -0.000055736 10 1 -0.000108619 -0.000112844 -0.000022101 11 1 -0.000057602 -0.000096970 0.000109203 12 6 -0.000224577 -0.000174335 0.000631970 13 1 -0.000021830 0.000027940 0.000075611 14 1 -0.000026098 -0.000051472 0.000082193 15 1 0.000007150 0.000015504 0.000056861 16 1 0.000011720 -0.000015023 -0.000020076 17 35 0.000357040 -0.001634380 -0.000812788 18 17 0.001185184 0.002992004 -0.000436949 ------------------------------------------------------------------- Cartesian Forces: Max 0.002992004 RMS 0.000544133 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 7.10121 # 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 0.687201 -0.016321 0.837184 2 6 0 1.573899 -0.763381 -0.155185 3 6 0 2.834384 -1.327720 0.500749 4 6 0 3.768015 -2.024231 -0.487550 5 1 0 4.117864 -1.327249 -1.254058 6 1 0 4.646204 -2.435701 0.015456 7 1 0 3.258144 -2.847201 -0.996213 8 1 0 2.541585 -2.031705 1.287368 9 1 0 3.372838 -0.516067 1.002274 10 1 0 1.855946 -0.080301 -0.964070 11 1 0 1.009340 -1.579415 -0.618620 12 6 0 -0.586270 0.549593 0.254732 13 1 0 -0.443965 1.015753 -0.712479 14 1 0 -1.086690 1.238174 0.925216 15 1 0 0.452713 -0.652372 1.695542 16 1 0 1.238244 0.847583 1.222947 17 35 0 -1.977787 -0.868885 -0.068944 18 17 0 1.018926 3.431330 -0.216597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526149 0.000000 3 C 2.538375 1.528904 0.000000 4 C 3.908713 2.552322 1.527590 0.000000 5 H 4.226261 2.827937 2.174091 1.093486 0.000000 6 H 4.711936 3.502117 2.178491 1.092492 1.766203 7 H 4.240870 2.808258 2.174693 1.093611 1.765179 8 H 2.775460 2.150818 1.095489 2.157434 3.072419 9 H 2.736723 2.153382 1.095555 2.156455 2.510799 10 H 2.148157 1.095648 2.158492 2.768021 2.599086 11 H 2.160186 1.095176 2.155719 2.797379 3.182812 12 C 1.510377 2.560911 3.909693 5.112274 5.284682 13 H 2.178571 2.747303 4.208486 5.199314 5.156865 14 H 2.174441 3.500318 4.705189 6.017254 6.198227 15 H 1.093766 2.166696 2.748815 4.199895 4.752782 16 H 1.094894 2.146420 2.793058 4.191999 4.376947 17 Br 2.941104 3.554300 4.867449 5.875737 6.226681 18 Cl 3.620331 4.231710 5.143833 6.115067 5.772678 6 7 8 9 10 6 H 0.000000 7 H 1.766215 0.000000 8 H 2.492066 2.528484 0.000000 9 H 2.506044 3.072668 1.751975 0.000000 10 H 3.780598 3.102085 3.057295 2.521381 0.000000 11 H 3.789730 2.609019 2.486993 3.056817 1.755967 12 C 6.028931 5.280397 4.184844 4.167612 2.801190 13 H 6.192918 5.358035 4.711677 4.455877 2.560122 14 H 6.869577 6.265761 4.897718 4.792775 3.737229 15 H 4.856780 4.464669 2.536248 3.004386 3.061024 16 H 4.883869 4.759842 3.161194 2.542584 2.454703 17 Br 6.807296 5.673494 4.859677 5.468197 4.015050 18 Cl 6.901669 6.711322 5.867295 4.754839 3.686579 11 12 13 14 15 11 H 0.000000 12 C 2.800248 0.000000 13 H 2.975870 1.083075 0.000000 14 H 3.836089 1.083565 1.773305 0.000000 15 H 2.554328 2.144794 3.063534 2.556820 0.000000 16 H 3.055174 2.086886 2.569822 2.376241 1.757917 17 Br 3.119283 2.013247 2.513684 2.494415 3.011248 18 Cl 5.026855 3.332148 2.867222 3.247658 4.544612 16 17 18 16 H 0.000000 17 Br 3.867570 0.000000 18 Cl 2.965828 5.243466 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8671210 0.6465155 0.3870939 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 540.9657938174 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 540.9386825058 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.687201 -0.016321 0.837184 2 C 2 1.9255 1.100 1.573899 -0.763381 -0.155185 3 C 3 1.9255 1.100 2.834384 -1.327720 0.500749 4 C 4 1.9255 1.100 3.768015 -2.024231 -0.487550 5 H 5 1.4430 1.100 4.117864 -1.327249 -1.254058 6 H 6 1.4430 1.100 4.646204 -2.435701 0.015456 7 H 7 1.4430 1.100 3.258144 -2.847201 -0.996213 8 H 8 1.4430 1.100 2.541585 -2.031705 1.287368 9 H 9 1.4430 1.100 3.372838 -0.516067 1.002274 10 H 10 1.4430 1.100 1.855946 -0.080301 -0.964070 11 H 11 1.4430 1.100 1.009340 -1.579415 -0.618620 12 C 12 1.9255 1.100 -0.586270 0.549593 0.254732 13 H 13 1.4430 1.100 -0.443965 1.015753 -0.712479 14 H 14 1.4430 1.100 -1.086690 1.238174 0.925216 15 H 15 1.4430 1.100 0.452713 -0.652372 1.695542 16 H 16 1.4430 1.100 1.238244 0.847583 1.222947 17 Br 17 2.0945 1.100 -1.977787 -0.868885 -0.068944 18 Cl 18 1.9735 1.100 1.018926 3.431330 -0.216597 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000197 -0.000038 0.000215 Rot= 1.000000 0.000001 -0.000034 0.000005 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8068800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1531. Iteration 1 A*A^-1 deviation from orthogonality is 1.25D-15 for 835 549. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 953 368. Error on total polarization charges = 0.03171 SCF Done: E(RB3LYP) = -3231.81696415 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.64996584D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.52D-02 9.29D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.91D-03 9.79D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.86D-05 1.39D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.20D-07 7.13D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 7.50D-10 3.14D-06. 37 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.05D-12 1.34D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.96D-15 6.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 301 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135782 -0.000222731 0.000345890 2 6 -0.000591543 -0.000729146 0.000315816 3 6 -0.000073760 0.000004316 -0.000038205 4 6 -0.000248208 -0.000003342 -0.000206923 5 1 -0.000080950 -0.000017229 -0.000051611 6 1 0.000011186 0.000052826 -0.000041529 7 1 -0.000007581 -0.000034112 0.000034281 8 1 0.000049941 0.000021254 0.000028668 9 1 -0.000015608 0.000032415 -0.000054853 10 1 -0.000103752 -0.000105316 -0.000018881 11 1 -0.000053912 -0.000090512 0.000104171 12 6 -0.000219429 -0.000171561 0.000615153 13 1 -0.000021132 0.000026486 0.000073610 14 1 -0.000025455 -0.000050094 0.000079362 15 1 0.000006536 0.000013634 0.000054658 16 1 0.000009918 -0.000014576 -0.000016896 17 35 0.000349176 -0.001598716 -0.000793387 18 17 0.001150354 0.002886404 -0.000429323 ------------------------------------------------------------------- Cartesian Forces: Max 0.002886404 RMS 0.000526540 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 7.19344 # 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 0.686444 -0.017542 0.839098 2 6 0 1.570700 -0.767284 -0.153414 3 6 0 2.833997 -1.327667 0.500521 4 6 0 3.766596 -2.024275 -0.488680 5 1 0 4.112671 -1.328195 -1.257717 6 1 0 4.647140 -2.432428 0.012907 7 1 0 3.257387 -2.849661 -0.994080 8 1 0 2.544744 -2.030494 1.289481 9 1 0 3.372058 -0.513762 0.998798 10 1 0 1.849400 -0.086735 -0.965629 11 1 0 1.005591 -1.585561 -0.612120 12 6 0 -0.587471 0.548633 0.258109 13 1 0 -0.445296 1.017554 -0.707831 14 1 0 -1.088456 1.235014 0.930492 15 1 0 0.453061 -0.651606 1.699230 16 1 0 1.238951 0.846785 1.222006 17 35 0 -1.977495 -0.870221 -0.069608 18 17 0 1.021089 3.436735 -0.217406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526139 0.000000 3 C 2.538316 1.528915 0.000000 4 C 3.908620 2.552330 1.527587 0.000000 5 H 4.225337 2.827671 2.174031 1.093486 0.000000 6 H 4.711834 3.502121 2.178475 1.092491 1.766203 7 H 4.241601 2.808545 2.174754 1.093610 1.765184 8 H 2.776347 2.150909 1.095487 2.157503 3.072432 9 H 2.735738 2.153313 1.095551 2.156363 2.510711 10 H 2.148090 1.095679 2.158458 2.767161 2.597871 11 H 2.160225 1.095143 2.155818 2.798367 3.183863 12 C 1.510285 2.560993 3.909694 5.112284 5.283138 13 H 2.178359 2.749048 4.208794 5.200076 5.155578 14 H 2.174286 3.500737 4.705088 6.017354 6.197582 15 H 1.093770 2.166746 2.750058 4.201272 4.753320 16 H 1.094962 2.146405 2.791586 4.190277 4.374681 17 Br 2.940983 3.550677 4.866699 5.873844 6.221854 18 Cl 3.627701 4.240276 5.147969 6.118336 5.774486 6 7 8 9 10 6 H 0.000000 7 H 1.766216 0.000000 8 H 2.492241 2.528546 0.000000 9 H 2.505812 3.072643 1.751976 0.000000 10 H 3.779836 3.101128 3.057323 2.521867 0.000000 11 H 3.790610 2.610445 2.486573 3.056793 1.755979 12 C 6.028930 5.281979 4.186453 4.165954 2.799922 13 H 6.193121 5.361637 4.713830 4.453056 2.559598 14 H 6.869436 6.266968 4.898220 4.791563 3.738087 15 H 4.858530 4.466498 2.538575 3.005021 3.061097 16 H 4.881691 4.759078 3.160440 2.539893 2.455576 17 Br 6.806842 5.672461 4.862510 5.466835 4.007721 18 Cl 6.902780 6.717367 5.872208 4.755275 3.696049 11 12 13 14 15 11 H 0.000000 12 C 2.801772 0.000000 13 H 2.981685 1.083117 0.000000 14 H 3.836709 1.083607 1.773428 0.000000 15 H 2.553410 2.144786 3.063835 2.554715 0.000000 16 H 3.055288 2.086578 2.567123 2.377504 1.757993 17 Br 3.115258 2.013135 2.513695 2.494516 3.013999 18 Cl 5.037808 3.339868 2.871104 3.258132 4.550899 16 17 18 16 H 0.000000 17 Br 3.868062 0.000000 18 Cl 2.971063 5.250069 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8656630 0.6461066 0.3867121 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 540.8061093102 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 540.7790161554 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.686444 -0.017542 0.839098 2 C 2 1.9255 1.100 1.570700 -0.767284 -0.153414 3 C 3 1.9255 1.100 2.833997 -1.327667 0.500521 4 C 4 1.9255 1.100 3.766596 -2.024275 -0.488680 5 H 5 1.4430 1.100 4.112671 -1.328195 -1.257717 6 H 6 1.4430 1.100 4.647140 -2.432428 0.012907 7 H 7 1.4430 1.100 3.257387 -2.849661 -0.994080 8 H 8 1.4430 1.100 2.544744 -2.030494 1.289481 9 H 9 1.4430 1.100 3.372058 -0.513762 0.998798 10 H 10 1.4430 1.100 1.849400 -0.086735 -0.965629 11 H 11 1.4430 1.100 1.005591 -1.585561 -0.612120 12 C 12 1.9255 1.100 -0.587471 0.548633 0.258109 13 H 13 1.4430 1.100 -0.445296 1.017554 -0.707831 14 H 14 1.4430 1.100 -1.088456 1.235014 0.930492 15 H 15 1.4430 1.100 0.453061 -0.651606 1.699230 16 H 16 1.4430 1.100 1.238951 0.846785 1.222006 17 Br 17 2.0945 1.100 -1.977495 -0.870221 -0.069608 18 Cl 18 1.9735 1.100 1.021089 3.436735 -0.217406 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000200 -0.000035 0.000218 Rot= 1.000000 0.000001 -0.000035 0.000005 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8039307. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1427 766. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 3.73D-15 for 885 868. Error on total polarization charges = 0.03171 SCF Done: E(RB3LYP) = -3231.81703160 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.64831028D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.51D-02 9.27D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.89D-03 9.74D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.85D-05 1.36D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.24D-07 6.99D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 7.58D-10 3.10D-06. 37 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.05D-12 1.32D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.97D-15 6.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 301 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133826 -0.000214128 0.000344096 2 6 -0.000559640 -0.000676984 0.000310747 3 6 -0.000067048 0.000015140 -0.000038966 4 6 -0.000255885 -0.000015243 -0.000205224 5 1 -0.000079590 -0.000019153 -0.000050742 6 1 0.000009098 0.000049405 -0.000041366 7 1 -0.000009802 -0.000033409 0.000034027 8 1 0.000048162 0.000022425 0.000027561 9 1 -0.000013604 0.000031399 -0.000053896 10 1 -0.000098815 -0.000097307 -0.000015757 11 1 -0.000050334 -0.000084113 0.000099040 12 6 -0.000214451 -0.000168560 0.000598832 13 1 -0.000020471 0.000025071 0.000071659 14 1 -0.000024877 -0.000048839 0.000076610 15 1 0.000005932 0.000011745 0.000052455 16 1 0.000008165 -0.000014125 -0.000013734 17 35 0.000341202 -0.001563043 -0.000773208 18 17 0.001115784 0.002779718 -0.000422136 ------------------------------------------------------------------- Cartesian Forces: Max 0.002779718 RMS 0.000508912 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 7.28567 # 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 0.685669 -0.018761 0.841077 2 6 0 1.567557 -0.771037 -0.151607 3 6 0 2.833632 -1.327551 0.500280 4 6 0 3.765078 -2.024388 -0.489844 5 1 0 4.107372 -1.329300 -1.261466 6 1 0 4.647971 -2.429257 0.010272 7 1 0 3.256445 -2.852172 -0.991886 8 1 0 2.547900 -2.029158 1.291603 9 1 0 3.371383 -0.511436 0.995256 10 1 0 1.842924 -0.092904 -0.967015 11 1 0 1.001949 -1.591488 -0.605714 12 6 0 -0.588691 0.547652 0.261528 13 1 0 -0.446635 1.019334 -0.703131 14 1 0 -1.090258 1.231819 0.935796 15 1 0 0.453386 -0.650933 1.702903 16 1 0 1.239561 0.845976 1.221241 17 35 0 -1.977199 -0.871579 -0.070281 18 17 0 1.023269 3.442142 -0.218233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526128 0.000000 3 C 2.538271 1.528925 0.000000 4 C 3.908536 2.552331 1.527586 0.000000 5 H 4.224483 2.827385 2.173975 1.093487 0.000000 6 H 4.711748 3.502121 2.178460 1.092490 1.766202 7 H 4.242271 2.808832 2.174811 1.093609 1.765188 8 H 2.777152 2.150999 1.095484 2.157567 3.072444 9 H 2.734879 2.153248 1.095546 2.156279 2.510652 10 H 2.148007 1.095710 2.158428 2.766405 2.596749 11 H 2.160257 1.095110 2.155910 2.799234 3.184714 12 C 1.510196 2.561059 3.909691 5.112265 5.281616 13 H 2.178149 2.750741 4.209065 5.200795 5.154300 14 H 2.174130 3.501123 4.704994 6.017444 6.196988 15 H 1.093774 2.166798 2.751307 4.202597 4.753871 16 H 1.095030 2.146398 2.790173 4.188680 4.372643 17 Br 2.940874 3.547115 4.865959 5.871861 6.216948 18 Cl 3.635102 4.248713 5.152053 6.121621 5.776391 6 7 8 9 10 6 H 0.000000 7 H 1.766218 0.000000 8 H 2.492426 2.528578 0.000000 9 H 2.505575 3.072620 1.751978 0.000000 10 H 3.779143 3.100358 3.057356 2.522273 0.000000 11 H 3.791408 2.611743 2.486228 3.056769 1.755999 12 C 6.028909 5.283457 4.187983 4.164398 2.798639 13 H 6.193282 5.365142 4.715878 4.450286 2.559060 14 H 6.869305 6.268076 4.898650 4.790482 3.738869 15 H 4.860245 4.468163 2.540799 3.005817 3.061156 16 H 4.879637 4.758367 3.159604 2.537381 2.456422 17 Br 6.806301 5.671255 4.865310 5.465566 4.000476 18 Cl 6.903913 6.723393 5.877009 4.755731 3.705275 11 12 13 14 15 11 H 0.000000 12 C 2.803241 0.000000 13 H 2.987354 1.083158 0.000000 14 H 3.837271 1.083648 1.773551 0.000000 15 H 2.552505 2.144783 3.064120 2.552655 0.000000 16 H 3.055398 2.086277 2.564473 2.378742 1.758069 17 Br 3.111315 2.013025 2.513698 2.494623 3.016722 18 Cl 5.048568 3.347635 2.875021 3.268686 4.557280 16 17 18 16 H 0.000000 17 Br 3.868536 0.000000 18 Cl 2.976399 5.256700 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8642286 0.6456844 0.3863316 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 540.6466499035 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 540.6195748837 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.685669 -0.018761 0.841077 2 C 2 1.9255 1.100 1.567557 -0.771037 -0.151607 3 C 3 1.9255 1.100 2.833632 -1.327551 0.500280 4 C 4 1.9255 1.100 3.765078 -2.024388 -0.489844 5 H 5 1.4430 1.100 4.107372 -1.329300 -1.261466 6 H 6 1.4430 1.100 4.647971 -2.429257 0.010272 7 H 7 1.4430 1.100 3.256445 -2.852172 -0.991886 8 H 8 1.4430 1.100 2.547900 -2.029158 1.291603 9 H 9 1.4430 1.100 3.371383 -0.511436 0.995256 10 H 10 1.4430 1.100 1.842924 -0.092904 -0.967015 11 H 11 1.4430 1.100 1.001949 -1.591488 -0.605714 12 C 12 1.9255 1.100 -0.588691 0.547652 0.261528 13 H 13 1.4430 1.100 -0.446635 1.019334 -0.703131 14 H 14 1.4430 1.100 -1.090258 1.231819 0.935796 15 H 15 1.4430 1.100 0.453386 -0.650933 1.702903 16 H 16 1.4430 1.100 1.239561 0.845976 1.221241 17 Br 17 2.0945 1.100 -1.977199 -0.871579 -0.070281 18 Cl 18 1.9735 1.100 1.023269 3.442142 -0.218233 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000203 -0.000032 0.000221 Rot= 1.000000 0.000001 -0.000037 0.000005 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8068800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 870 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 6.48D-15 for 887 870. Error on total polarization charges = 0.03171 SCF Done: E(RB3LYP) = -3231.81709648 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.64614881D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.51D-02 9.25D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.87D-03 9.69D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.83D-05 1.34D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.28D-07 6.85D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 7.68D-10 3.05D-06. 37 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.06D-12 1.31D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.97D-15 6.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 301 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132005 -0.000205597 0.000342215 2 6 -0.000527713 -0.000624064 0.000304741 3 6 -0.000060791 0.000025699 -0.000039838 4 6 -0.000262846 -0.000026237 -0.000203239 5 1 -0.000078115 -0.000020908 -0.000049760 6 1 0.000007060 0.000046025 -0.000041127 7 1 -0.000011910 -0.000032597 0.000033683 8 1 0.000046270 0.000023476 0.000026369 9 1 -0.000011666 0.000030332 -0.000052823 10 1 -0.000093709 -0.000088779 -0.000012560 11 1 -0.000046854 -0.000077686 0.000093647 12 6 -0.000209685 -0.000165505 0.000582799 13 1 -0.000019865 0.000023751 0.000069767 14 1 -0.000024538 -0.000047726 0.000073943 15 1 0.000005311 0.000009805 0.000050241 16 1 0.000006425 -0.000013682 -0.000010530 17 35 0.000333199 -0.001527477 -0.000752367 18 17 0.001081434 0.002671168 -0.000415159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002671168 RMS 0.000491150 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 7.37789 # 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 0.684871 -0.019980 0.843129 2 6 0 1.564477 -0.774621 -0.149766 3 6 0 2.833288 -1.327368 0.500024 4 6 0 3.763457 -2.024569 -0.491042 5 1 0 4.101966 -1.330566 -1.265307 6 1 0 4.648692 -2.426192 0.007549 7 1 0 3.255311 -2.854734 -0.989633 8 1 0 2.551045 -2.027695 1.293726 9 1 0 3.370818 -0.509091 0.991650 10 1 0 1.836536 -0.098760 -0.968208 11 1 0 0.998423 -1.597166 -0.599431 12 6 0 -0.589934 0.546648 0.264993 13 1 0 -0.447988 1.021097 -0.698369 14 1 0 -1.092109 1.228579 0.941137 15 1 0 0.453682 -0.650369 1.706559 16 1 0 1.240066 0.845155 1.220673 17 35 0 -1.976899 -0.872961 -0.070963 18 17 0 1.025470 3.447548 -0.219080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526116 0.000000 3 C 2.538244 1.528934 0.000000 4 C 3.908463 2.552323 1.527585 0.000000 5 H 4.223704 2.827075 2.173924 1.093487 0.000000 6 H 4.711679 3.502116 2.178448 1.092490 1.766201 7 H 4.242877 2.809122 2.174863 1.093608 1.765193 8 H 2.777870 2.151088 1.095482 2.157626 3.072457 9 H 2.734154 2.153185 1.095541 2.156204 2.510628 10 H 2.147902 1.095743 2.158402 2.765765 2.595725 11 H 2.160280 1.095078 2.155997 2.799971 3.185348 12 C 1.510111 2.561106 3.909684 5.112217 5.280121 13 H 2.177941 2.752378 4.209300 5.201475 5.153040 14 H 2.173974 3.501475 4.704911 6.017527 6.196453 15 H 1.093777 2.166852 2.752559 4.203866 4.754433 16 H 1.095098 2.146397 2.788825 4.187217 4.370850 17 Br 2.940775 3.543617 4.865224 5.869783 6.211960 18 Cl 3.642534 4.257000 5.156078 6.124917 5.778390 6 7 8 9 10 6 H 0.000000 7 H 1.766219 0.000000 8 H 2.492623 2.528579 0.000000 9 H 2.505333 3.072599 1.751980 0.000000 10 H 3.778527 3.099803 3.057395 2.522586 0.000000 11 H 3.792120 2.612906 2.485967 3.056747 1.756033 12 C 6.028868 5.284827 4.189425 4.162952 2.797337 13 H 6.193405 5.368550 4.717815 4.447574 2.558504 14 H 6.869187 6.269081 4.899001 4.789547 3.739571 15 H 4.861922 4.469654 2.542910 3.006782 3.061199 16 H 4.877715 4.757714 3.158681 2.535062 2.457224 17 Br 6.805669 5.669867 4.868065 5.464396 3.993334 18 Cl 6.905064 6.729391 5.881687 4.756208 3.714205 11 12 13 14 15 11 H 0.000000 12 C 2.804647 0.000000 13 H 2.992857 1.083198 0.000000 14 H 3.837774 1.083688 1.773675 0.000000 15 H 2.551619 2.144783 3.064390 2.550644 0.000000 16 H 3.055503 2.085984 2.561875 2.379956 1.758145 17 Br 3.107457 2.012915 2.513695 2.494729 3.019413 18 Cl 5.059104 3.355455 2.878969 3.279340 4.563765 16 17 18 16 H 0.000000 17 Br 3.868992 0.000000 18 Cl 2.981844 5.263360 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8628206 0.6452479 0.3859528 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 540.4875279350 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 540.4604710228 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.684871 -0.019980 0.843129 2 C 2 1.9255 1.100 1.564477 -0.774621 -0.149766 3 C 3 1.9255 1.100 2.833288 -1.327368 0.500024 4 C 4 1.9255 1.100 3.763457 -2.024569 -0.491042 5 H 5 1.4430 1.100 4.101966 -1.330566 -1.265307 6 H 6 1.4430 1.100 4.648692 -2.426192 0.007549 7 H 7 1.4430 1.100 3.255311 -2.854734 -0.989633 8 H 8 1.4430 1.100 2.551045 -2.027695 1.293726 9 H 9 1.4430 1.100 3.370818 -0.509091 0.991650 10 H 10 1.4430 1.100 1.836536 -0.098760 -0.968208 11 H 11 1.4430 1.100 0.998423 -1.597166 -0.599431 12 C 12 1.9255 1.100 -0.589934 0.546648 0.264993 13 H 13 1.4430 1.100 -0.447988 1.021097 -0.698369 14 H 14 1.4430 1.100 -1.092109 1.228579 0.941137 15 H 15 1.4430 1.100 0.453682 -0.650369 1.706559 16 H 16 1.4430 1.100 1.240066 0.845155 1.220673 17 Br 17 2.0945 1.100 -1.976899 -0.872961 -0.070963 18 Cl 18 1.9735 1.100 1.025470 3.447548 -0.219080 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000207 -0.000028 0.000225 Rot= 1.000000 0.000001 -0.000038 0.000005 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8039307. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 806. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 977 249. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1131 796. Error on total polarization charges = 0.03172 SCF Done: E(RB3LYP) = -3231.81715877 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.64349888D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.50D-02 9.23D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.86D-03 9.63D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.80D-05 1.35D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.33D-07 6.91D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 7.81D-10 3.00D-06. 37 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.07D-12 1.29D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.97D-15 6.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 301 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130577 -0.000197178 0.000340491 2 6 -0.000495376 -0.000569413 0.000297786 3 6 -0.000055053 0.000035973 -0.000040765 4 6 -0.000269108 -0.000036215 -0.000200992 5 1 -0.000076516 -0.000022478 -0.000048655 6 1 0.000005059 0.000042679 -0.000040805 7 1 -0.000013908 -0.000031659 0.000033237 8 1 0.000044208 0.000024370 0.000025064 9 1 -0.000009783 0.000029170 -0.000051572 10 1 -0.000088349 -0.000080317 -0.000009202 11 1 -0.000043391 -0.000071054 0.000087836 12 6 -0.000205435 -0.000162394 0.000567230 13 1 -0.000019331 0.000022537 0.000067953 14 1 -0.000024377 -0.000046714 0.000071349 15 1 0.000004641 0.000007752 0.000047991 16 1 0.000004648 -0.000013256 -0.000007192 17 35 0.000325129 -0.001492463 -0.000731238 18 17 0.001047518 0.002560662 -0.000408517 ------------------------------------------------------------------- Cartesian Forces: Max 0.002560662 RMS 0.000473285 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 7.47012 # 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 0.684046 -0.021200 0.845260 2 6 0 1.561467 -0.778014 -0.147894 3 6 0 2.832963 -1.327115 0.499751 4 6 0 3.761729 -2.024818 -0.492277 5 1 0 4.096451 -1.331992 -1.269237 6 1 0 4.649294 -2.423240 0.004735 7 1 0 3.253977 -2.857340 -0.987324 8 1 0 2.554166 -2.026107 1.295842 9 1 0 3.370366 -0.506735 0.987989 10 1 0 1.830260 -0.104260 -0.969191 11 1 0 0.995022 -1.602559 -0.593305 12 6 0 -0.591207 0.545621 0.268513 13 1 0 -0.449361 1.022852 -0.693534 14 1 0 -1.094021 1.225282 0.946527 15 1 0 0.453943 -0.649930 1.710192 16 1 0 1.240452 0.844318 1.220327 17 35 0 -1.976593 -0.874370 -0.071653 18 17 0 1.027695 3.452949 -0.219951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526103 0.000000 3 C 2.538234 1.528940 0.000000 4 C 3.908405 2.552308 1.527586 0.000000 5 H 4.223007 2.826738 2.173878 1.093487 0.000000 6 H 4.711631 3.502105 2.178437 1.092489 1.766200 7 H 4.243418 2.809417 2.174910 1.093607 1.765198 8 H 2.778493 2.151177 1.095481 2.157679 3.072469 9 H 2.733575 2.153123 1.095537 2.156138 2.510641 10 H 2.147776 1.095775 2.158374 2.765242 2.594798 11 H 2.160295 1.095046 2.156078 2.800568 3.185743 12 C 1.510031 2.561135 3.909674 5.112144 5.278659 13 H 2.177738 2.753955 4.209504 5.202122 5.151808 14 H 2.173820 3.501795 4.704842 6.017609 6.195987 15 H 1.093780 2.166910 2.753812 4.205073 4.755005 16 H 1.095164 2.146402 2.787551 4.185905 4.369324 17 Br 2.940685 3.540193 4.864495 5.867606 6.206890 18 Cl 3.649997 4.265109 5.160036 6.128216 5.780478 6 7 8 9 10 6 H 0.000000 7 H 1.766220 0.000000 8 H 2.492836 2.528543 0.000000 9 H 2.505082 3.072580 1.751984 0.000000 10 H 3.777983 3.099475 3.057435 2.522790 0.000000 11 H 3.792740 2.613925 2.485800 3.056728 1.756078 12 C 6.028811 5.286086 4.190771 4.161629 2.796026 13 H 6.193497 5.371863 4.719633 4.444937 2.557936 14 H 6.869086 6.269981 4.899267 4.788774 3.740197 15 H 4.863556 4.470955 2.544894 3.007924 3.061225 16 H 4.875941 4.757129 3.157671 2.532955 2.457980 17 Br 6.804940 5.668287 4.870762 5.463329 3.986323 18 Cl 6.906233 6.735349 5.886237 4.756713 3.722796 11 12 13 14 15 11 H 0.000000 12 C 2.805981 0.000000 13 H 2.998177 1.083238 0.000000 14 H 3.838211 1.083726 1.773799 0.000000 15 H 2.550758 2.144789 3.064646 2.548685 0.000000 16 H 3.055602 2.085699 2.559336 2.381147 1.758221 17 Br 3.103687 2.012805 2.513687 2.494827 3.022061 18 Cl 5.069380 3.363331 2.882940 3.290114 4.570367 16 17 18 16 H 0.000000 17 Br 3.869429 0.000000 18 Cl 2.987410 5.270050 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8614419 0.6447960 0.3855762 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 540.3288352346 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 540.3017964038 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.684046 -0.021200 0.845260 2 C 2 1.9255 1.100 1.561467 -0.778014 -0.147894 3 C 3 1.9255 1.100 2.832963 -1.327115 0.499751 4 C 4 1.9255 1.100 3.761729 -2.024818 -0.492277 5 H 5 1.4430 1.100 4.096451 -1.331992 -1.269237 6 H 6 1.4430 1.100 4.649294 -2.423240 0.004735 7 H 7 1.4430 1.100 3.253977 -2.857340 -0.987324 8 H 8 1.4430 1.100 2.554166 -2.026107 1.295842 9 H 9 1.4430 1.100 3.370366 -0.506735 0.987989 10 H 10 1.4430 1.100 1.830260 -0.104260 -0.969191 11 H 11 1.4430 1.100 0.995022 -1.602559 -0.593305 12 C 12 1.9255 1.100 -0.591207 0.545621 0.268513 13 H 13 1.4430 1.100 -0.449361 1.022852 -0.693534 14 H 14 1.4430 1.100 -1.094021 1.225282 0.946527 15 H 15 1.4430 1.100 0.453943 -0.649930 1.710192 16 H 16 1.4430 1.100 1.240452 0.844318 1.220327 17 Br 17 2.0945 1.100 -1.976593 -0.874370 -0.071653 18 Cl 18 1.9735 1.100 1.027695 3.452949 -0.219951 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.16D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000211 -0.000023 0.000228 Rot= 1.000000 -0.000000 -0.000039 0.000004 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8029488. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 945 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 105. Iteration 1 A^-1*A deviation from orthogonality is 5.43D-15 for 882 866. Error on total polarization charges = 0.03172 SCF Done: E(RB3LYP) = -3231.81721847 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.64038873D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.49D-02 9.21D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.84D-03 9.57D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.78D-05 1.35D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.39D-07 7.13D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 7.97D-10 2.93D-06. 37 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.08D-12 1.28D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.98D-15 6.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 301 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129578 -0.000188832 0.000338838 2 6 -0.000462755 -0.000513643 0.000290144 3 6 -0.000049824 0.000045737 -0.000041447 4 6 -0.000274677 -0.000045073 -0.000198411 5 1 -0.000074792 -0.000023825 -0.000047413 6 1 0.000003098 0.000039360 -0.000040400 7 1 -0.000015803 -0.000030578 0.000032667 8 1 0.000041993 0.000025066 0.000023671 9 1 -0.000007952 0.000027906 -0.000050104 10 1 -0.000082901 -0.000073091 -0.000006011 11 1 -0.000039974 -0.000064316 0.000081725 12 6 -0.000201801 -0.000158961 0.000552361 13 1 -0.000018928 0.000021600 0.000066220 14 1 -0.000024595 -0.000045862 0.000068961 15 1 0.000003912 0.000005586 0.000045703 16 1 0.000002839 -0.000012844 -0.000003717 17 35 0.000316942 -0.001458442 -0.000710231 18 17 0.001014798 0.002450212 -0.000402557 ------------------------------------------------------------------- Cartesian Forces: Max 0.002450212 RMS 0.000455640 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 7.56235 # 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 0.683192 -0.022416 0.847472 2 6 0 1.558535 -0.781200 -0.145994 3 6 0 2.832657 -1.326789 0.499464 4 6 0 3.759892 -2.025132 -0.493548 5 1 0 4.090838 -1.333570 -1.273248 6 1 0 4.649770 -2.420413 0.001832 7 1 0 3.252435 -2.859976 -0.984970 8 1 0 2.557252 -2.024398 1.297943 9 1 0 3.370033 -0.504375 0.984286 10 1 0 1.824118 -0.109405 -0.969973 11 1 0 0.991752 -1.607649 -0.587352 12 6 0 -0.592516 0.544573 0.272095 13 1 0 -0.450767 1.024616 -0.688611 14 1 0 -1.096018 1.221908 0.951982 15 1 0 0.454166 -0.649632 1.713790 16 1 0 1.240710 0.843467 1.220226 17 35 0 -1.976282 -0.875807 -0.072354 18 17 0 1.029946 3.458339 -0.220847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526090 0.000000 3 C 2.538246 1.528944 0.000000 4 C 3.908361 2.552281 1.527587 0.000000 5 H 4.222396 2.826371 2.173838 1.093487 0.000000 6 H 4.711606 3.502086 2.178429 1.092488 1.766199 7 H 4.243889 2.809714 2.174953 1.093606 1.765202 8 H 2.779021 2.151263 1.095479 2.157727 3.072483 9 H 2.733151 2.153065 1.095532 2.156081 2.510694 10 H 2.147646 1.095803 2.158337 2.764817 2.593949 11 H 2.160298 1.095015 2.156150 2.801017 3.185892 12 C 1.509956 2.561150 3.909667 5.112050 5.277244 13 H 2.177543 2.755486 4.209692 5.202756 5.150633 14 H 2.173673 3.502091 4.704797 6.017699 6.195611 15 H 1.093782 2.166965 2.755058 4.206206 4.755581 16 H 1.095229 2.146418 2.786361 4.184754 4.368081 17 Br 2.940605 3.536849 4.863769 5.865326 6.201744 18 Cl 3.657485 4.273019 5.163919 6.131511 5.782646 6 7 8 9 10 6 H 0.000000 7 H 1.766222 0.000000 8 H 2.493063 2.528470 0.000000 9 H 2.504824 3.072565 1.751988 0.000000 10 H 3.777495 3.099348 3.057471 2.522892 0.000000 11 H 3.793260 2.614788 2.485721 3.056710 1.756123 12 C 6.028743 5.287231 4.192018 4.160445 2.794734 13 H 6.193579 5.375091 4.721342 4.442400 2.557396 14 H 6.869015 6.270774 4.899447 4.788184 3.740789 15 H 4.865137 4.472051 2.546739 3.009245 3.061241 16 H 4.874330 4.756619 3.156577 2.531080 2.458720 17 Br 6.804107 5.666505 4.873387 5.462374 3.979464 18 Cl 6.907419 6.741250 5.890653 4.757253 3.731045 11 12 13 14 15 11 H 0.000000 12 C 2.807242 0.000000 13 H 3.003321 1.083277 0.000000 14 H 3.838583 1.083764 1.773927 0.000000 15 H 2.549911 2.144797 3.064889 2.546779 0.000000 16 H 3.055697 2.085427 2.556867 2.382324 1.758295 17 Br 3.100006 2.012693 2.513678 2.494902 3.024655 18 Cl 5.079371 3.371262 2.886922 3.301041 4.577092 16 17 18 16 H 0.000000 17 Br 3.869845 0.000000 18 Cl 2.993103 5.276767 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8600952 0.6443276 0.3852020 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 540.1706008554 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 540.1435800941 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.683192 -0.022416 0.847472 2 C 2 1.9255 1.100 1.558535 -0.781200 -0.145994 3 C 3 1.9255 1.100 2.832657 -1.326789 0.499464 4 C 4 1.9255 1.100 3.759892 -2.025132 -0.493548 5 H 5 1.4430 1.100 4.090838 -1.333570 -1.273248 6 H 6 1.4430 1.100 4.649770 -2.420413 0.001832 7 H 7 1.4430 1.100 3.252435 -2.859976 -0.984970 8 H 8 1.4430 1.100 2.557252 -2.024398 1.297943 9 H 9 1.4430 1.100 3.370033 -0.504375 0.984286 10 H 10 1.4430 1.100 1.824118 -0.109405 -0.969973 11 H 11 1.4430 1.100 0.991752 -1.607649 -0.587352 12 C 12 1.9255 1.100 -0.592516 0.544573 0.272095 13 H 13 1.4430 1.100 -0.450767 1.024616 -0.688611 14 H 14 1.4430 1.100 -1.096018 1.221908 0.951982 15 H 15 1.4430 1.100 0.454166 -0.649632 1.713790 16 H 16 1.4430 1.100 1.240710 0.843467 1.220226 17 Br 17 2.0945 1.100 -1.976282 -0.875807 -0.072354 18 Cl 18 1.9735 1.100 1.029946 3.458339 -0.220847 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.16D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000216 -0.000018 0.000232 Rot= 1.000000 -0.000001 -0.000040 0.000003 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8019675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 831 549. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 9.00D-15 for 879 865. Error on total polarization charges = 0.03173 SCF Done: E(RB3LYP) = -3231.81727570 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.63685990D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.49D-02 9.19D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.83D-03 9.51D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.75D-05 1.35D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.44D-07 7.49D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 8.14D-10 2.83D-06. 37 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.10D-12 1.26D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.01D-15 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 301 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128871 -0.000180393 0.000336701 2 6 -0.000431395 -0.000460290 0.000282288 3 6 -0.000045071 0.000054695 -0.000041557 4 6 -0.000279488 -0.000052769 -0.000195335 5 1 -0.000072957 -0.000024903 -0.000046036 6 1 0.000001215 0.000036074 -0.000039907 7 1 -0.000017596 -0.000029370 0.000031966 8 1 0.000039767 0.000025576 0.000022316 9 1 -0.000006229 0.000026633 -0.000048512 10 1 -0.000077759 -0.000067662 -0.000003624 11 1 -0.000036762 -0.000057952 0.000075898 12 6 -0.000199634 -0.000155288 0.000538969 13 1 -0.000018718 0.000020827 0.000064772 14 1 -0.000025337 -0.000045345 0.000067041 15 1 0.000003202 0.000003478 0.000043443 16 1 0.000001100 -0.000012411 -0.000000333 17 35 0.000308696 -0.001426114 -0.000690182 18 17 0.000985838 0.002345213 -0.000397909 ------------------------------------------------------------------- Cartesian Forces: Max 0.002345213 RMS 0.000439074 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 7.65457 # 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 0.682310 -0.023623 0.849753 2 6 0 1.555684 -0.784180 -0.144071 3 6 0 2.832368 -1.326393 0.499166 4 6 0 3.757952 -2.025507 -0.494848 5 1 0 4.085151 -1.335287 -1.277314 6 1 0 4.650114 -2.417727 -0.001150 7 1 0 3.250687 -2.862624 -0.982585 8 1 0 2.560294 -2.022576 1.300026 9 1 0 3.369814 -0.502017 0.980557 10 1 0 1.818116 -0.114247 -0.970598 11 1 0 0.988612 -1.612450 -0.581555 12 6 0 -0.593869 0.543506 0.275737 13 1 0 -0.452225 1.026404 -0.683597 14 1 0 -1.098114 1.218449 0.957511 15 1 0 0.454353 -0.649475 1.717341 16 1 0 1.240837 0.842608 1.220367 17 35 0 -1.975966 -0.877272 -0.073062 18 17 0 1.032225 3.463713 -0.221770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526078 0.000000 3 C 2.538281 1.528945 0.000000 4 C 3.908333 2.552239 1.527590 0.000000 5 H 4.221872 2.825980 2.173804 1.093488 0.000000 6 H 4.711607 3.502057 2.178423 1.092487 1.766198 7 H 4.244285 2.809995 2.174990 1.093604 1.765206 8 H 2.779458 2.151345 1.095478 2.157769 3.072497 9 H 2.732884 2.153015 1.095527 2.156036 2.510781 10 H 2.147545 1.095823 2.158289 2.764456 2.593156 11 H 2.160285 1.094986 2.156206 2.801317 3.185821 12 C 1.509888 2.561165 3.909673 5.111945 5.275894 13 H 2.177358 2.756991 4.209886 5.203401 5.149550 14 H 2.173537 3.502377 4.704784 6.017805 6.195341 15 H 1.093784 2.167009 2.756288 4.207257 4.756153 16 H 1.095292 2.146452 2.785259 4.183768 4.367122 17 Br 2.940533 3.533590 4.863048 5.862949 6.196543 18 Cl 3.664985 4.280729 5.167724 6.134794 5.784888 6 7 8 9 10 6 H 0.000000 7 H 1.766223 0.000000 8 H 2.493301 2.528366 0.000000 9 H 2.504567 3.072553 1.751994 0.000000 10 H 3.777044 3.099351 3.057496 2.522923 0.000000 11 H 3.793671 2.615482 2.485706 3.056694 1.756144 12 C 6.028675 5.288262 4.193172 4.159408 2.793504 13 H 6.193677 5.378243 4.722956 4.439985 2.556933 14 H 6.868984 6.271459 4.899542 4.787789 3.741401 15 H 4.866656 4.472931 2.548440 3.010732 3.061264 16 H 4.872890 4.756179 3.155407 2.529441 2.459502 17 Br 6.803170 5.664518 4.875936 5.461529 3.972762 18 Cl 6.908627 6.747070 5.894932 4.757828 3.739006 11 12 13 14 15 11 H 0.000000 12 C 2.808441 0.000000 13 H 3.008318 1.083317 0.000000 14 H 3.838898 1.083802 1.774060 0.000000 15 H 2.549054 2.144806 3.065119 2.544923 0.000000 16 H 3.055789 2.085170 2.554470 2.383494 1.758366 17 Br 3.096413 2.012576 2.513667 2.494945 3.027191 18 Cl 5.089084 3.379246 2.890908 3.312138 4.583928 16 17 18 16 H 0.000000 17 Br 3.870242 0.000000 18 Cl 2.998911 5.283510 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8587828 0.6438420 0.3848304 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 540.0128800690 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 539.9858773848 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.682310 -0.023623 0.849753 2 C 2 1.9255 1.100 1.555684 -0.784180 -0.144071 3 C 3 1.9255 1.100 2.832368 -1.326393 0.499166 4 C 4 1.9255 1.100 3.757952 -2.025507 -0.494848 5 H 5 1.4430 1.100 4.085151 -1.335287 -1.277314 6 H 6 1.4430 1.100 4.650114 -2.417727 -0.001150 7 H 7 1.4430 1.100 3.250687 -2.862624 -0.982585 8 H 8 1.4430 1.100 2.560294 -2.022576 1.300026 9 H 9 1.4430 1.100 3.369814 -0.502017 0.980557 10 H 10 1.4430 1.100 1.818116 -0.114247 -0.970598 11 H 11 1.4430 1.100 0.988612 -1.612450 -0.581555 12 C 12 1.9255 1.100 -0.593869 0.543506 0.275737 13 H 13 1.4430 1.100 -0.452225 1.026404 -0.683597 14 H 14 1.4430 1.100 -1.098114 1.218449 0.957511 15 H 15 1.4430 1.100 0.454353 -0.649475 1.717341 16 H 16 1.4430 1.100 1.240837 0.842608 1.220367 17 Br 17 2.0945 1.100 -1.975966 -0.877272 -0.073062 18 Cl 18 1.9735 1.100 1.032225 3.463713 -0.221770 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.16D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000221 -0.000014 0.000236 Rot= 1.000000 -0.000001 -0.000041 0.000003 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8078643. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 868 614. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 7.35D-15 for 886 868. Error on total polarization charges = 0.03173 SCF Done: E(RB3LYP) = -3231.81733070 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.63297235D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.48D-02 9.17D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.83D-03 9.45D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.72D-05 1.35D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.50D-07 7.85D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 8.32D-10 2.70D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.13D-12 1.25D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.03D-15 6.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 301 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128049 -0.000172245 0.000333311 2 6 -0.000403664 -0.000414070 0.000274721 3 6 -0.000040874 0.000062694 -0.000041122 4 6 -0.000283419 -0.000059339 -0.000191611 5 1 -0.000071035 -0.000025712 -0.000044570 6 1 -0.000000529 0.000032878 -0.000039303 7 1 -0.000019260 -0.000028109 0.000031170 8 1 0.000037746 0.000025991 0.000021150 9 1 -0.000004728 0.000025516 -0.000047008 10 1 -0.000073224 -0.000063281 -0.000002364 11 1 -0.000033955 -0.000052559 0.000071031 12 6 -0.000199133 -0.000151730 0.000527375 13 1 -0.000018779 0.000020135 0.000063682 14 1 -0.000024761 -0.000043295 0.000064974 15 1 0.000002630 0.000001672 0.000041351 16 1 -0.000000449 -0.000011950 0.000002580 17 35 0.000300080 -0.001396359 -0.000671618 18 17 0.000961402 0.002249764 -0.000393749 ------------------------------------------------------------------- Cartesian Forces: Max 0.002249764 RMS 0.000424199 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 7.74680 # 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 0.681402 -0.024816 0.852090 2 6 0 1.552904 -0.786981 -0.142132 3 6 0 2.832097 -1.325927 0.498861 4 6 0 3.755918 -2.025936 -0.496169 5 1 0 4.079416 -1.337125 -1.281411 6 1 0 4.650325 -2.415193 -0.004194 7 1 0 3.248743 -2.865264 -0.980182 8 1 0 2.563297 -2.020643 1.302096 9 1 0 3.369699 -0.499654 0.976800 10 1 0 1.812231 -0.118865 -0.971121 11 1 0 0.985587 -1.617013 -0.575873 12 6 0 -0.595265 0.542429 0.279431 13 1 0 -0.453732 1.028194 -0.678514 14 1 0 -1.100273 1.214963 0.963080 15 1 0 0.454510 -0.649441 1.720842 16 1 0 1.240848 0.841745 1.220721 17 35 0 -1.975648 -0.878760 -0.073777 18 17 0 1.034532 3.469069 -0.222715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526069 0.000000 3 C 2.538337 1.528944 0.000000 4 C 3.908316 2.552180 1.527593 0.000000 5 H 4.221431 2.825576 2.173775 1.093488 0.000000 6 H 4.711632 3.502016 2.178420 1.092485 1.766196 7 H 4.244597 2.810242 2.175022 1.093603 1.765210 8 H 2.779813 2.151420 1.095476 2.157806 3.072510 9 H 2.732758 2.152977 1.095522 2.156001 2.510891 10 H 2.147491 1.095834 2.158234 2.764130 2.592406 11 H 2.160254 1.094958 2.156243 2.801482 3.185577 12 C 1.509829 2.561187 3.909696 5.111834 5.274618 13 H 2.177179 2.758470 4.210081 5.204048 5.148559 14 H 2.173416 3.502660 4.704802 6.017926 6.195166 15 H 1.093785 2.167039 2.757497 4.208226 4.756719 16 H 1.095352 2.146507 2.784234 4.182927 4.366418 17 Br 2.940470 3.530408 4.862334 5.860484 6.191307 18 Cl 3.672483 4.288259 5.171450 6.138061 5.787197 6 7 8 9 10 6 H 0.000000 7 H 1.766224 0.000000 8 H 2.493541 2.528243 0.000000 9 H 2.504325 3.072543 1.752001 0.000000 10 H 3.776618 3.099412 3.057511 2.522916 0.000000 11 H 3.793970 2.616003 2.485730 3.056677 1.756134 12 C 6.028614 5.289177 4.194246 4.158510 2.792352 13 H 6.193789 5.381296 4.724478 4.437681 2.556551 14 H 6.868991 6.272039 4.899575 4.787562 3.742047 15 H 4.868110 4.473605 2.550005 3.012368 3.061303 16 H 4.871611 4.755789 3.154165 2.528014 2.460370 17 Br 6.802131 5.662335 4.878417 5.460785 3.966194 18 Cl 6.909866 6.752796 5.899076 4.758424 3.746758 11 12 13 14 15 11 H 0.000000 12 C 2.809596 0.000000 13 H 3.013187 1.083355 0.000000 14 H 3.839177 1.083841 1.774184 0.000000 15 H 2.548163 2.144819 3.065334 2.543139 0.000000 16 H 3.055879 2.084929 2.552148 2.384642 1.758432 17 Br 3.092900 2.012459 2.513645 2.495001 3.029672 18 Cl 5.098563 3.387272 2.894918 3.323326 4.590856 16 17 18 16 H 0.000000 17 Br 3.870621 0.000000 18 Cl 3.004813 5.290272 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8575050 0.6433393 0.3844612 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 539.8555961358 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 539.8286115166 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.681402 -0.024816 0.852090 2 C 2 1.9255 1.100 1.552904 -0.786981 -0.142132 3 C 3 1.9255 1.100 2.832097 -1.325927 0.498861 4 C 4 1.9255 1.100 3.755918 -2.025936 -0.496169 5 H 5 1.4430 1.100 4.079416 -1.337125 -1.281411 6 H 6 1.4430 1.100 4.650325 -2.415193 -0.004194 7 H 7 1.4430 1.100 3.248743 -2.865264 -0.980182 8 H 8 1.4430 1.100 2.563297 -2.020643 1.302096 9 H 9 1.4430 1.100 3.369699 -0.499654 0.976800 10 H 10 1.4430 1.100 1.812231 -0.118865 -0.971121 11 H 11 1.4430 1.100 0.985587 -1.617013 -0.575873 12 C 12 1.9255 1.100 -0.595265 0.542429 0.279431 13 H 13 1.4430 1.100 -0.453732 1.028194 -0.678514 14 H 14 1.4430 1.100 -1.100273 1.214963 0.963080 15 H 15 1.4430 1.100 0.454510 -0.649441 1.720842 16 H 16 1.4430 1.100 1.240848 0.841745 1.220721 17 Br 17 2.0945 1.100 -1.975648 -0.878760 -0.073777 18 Cl 18 1.9735 1.100 1.034532 3.469069 -0.222715 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.16D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000225 -0.000010 0.000239 Rot= 1.000000 -0.000001 -0.000041 0.000003 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8078643. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 866 614. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 93. Iteration 1 A^-1*A deviation from orthogonality is 9.07D-15 for 880 866. Error on total polarization charges = 0.03173 SCF Done: E(RB3LYP) = -3231.81738372 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.62882780D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.48D-02 9.15D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.83D-03 9.40D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.69D-05 1.35D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.54D-07 8.17D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 8.47D-10 2.72D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.14D-12 1.24D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.07D-15 6.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 301 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127032 -0.000164200 0.000328359 2 6 -0.000380677 -0.000377379 0.000267639 3 6 -0.000037289 0.000069623 -0.000040475 4 6 -0.000286273 -0.000064998 -0.000187236 5 1 -0.000069085 -0.000026304 -0.000043077 6 1 -0.000002084 0.000029863 -0.000038583 7 1 -0.000020726 -0.000026884 0.000030355 8 1 0.000036074 0.000026405 0.000020221 9 1 -0.000003536 0.000024642 -0.000045782 10 1 -0.000069264 -0.000059027 -0.000001857 11 1 -0.000031618 -0.000048366 0.000067325 12 6 -0.000197519 -0.000147342 0.000514937 13 1 -0.000018720 0.000019354 0.000062286 14 1 -0.000024244 -0.000041872 0.000062725 15 1 0.000002139 0.000000280 0.000039473 16 1 -0.000001507 -0.000011692 0.000004953 17 35 0.000291348 -0.001366559 -0.000652457 18 17 0.000940012 0.002164456 -0.000388805 ------------------------------------------------------------------- Cartesian Forces: Max 0.002164456 RMS 0.000410696 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 7.83902 # 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 0.680473 -0.025993 0.854465 2 6 0 1.550183 -0.789640 -0.140180 3 6 0 2.831842 -1.325398 0.498550 4 6 0 3.753799 -2.026418 -0.497502 5 1 0 4.073652 -1.339076 -1.285520 6 1 0 4.650407 -2.412814 -0.007285 7 1 0 3.246617 -2.867891 -0.977765 8 1 0 2.566274 -2.018599 1.304163 9 1 0 3.369669 -0.497274 0.973008 10 1 0 1.806436 -0.123324 -0.971578 11 1 0 0.982657 -1.621395 -0.570266 12 6 0 -0.596694 0.541348 0.283154 13 1 0 -0.455278 1.029975 -0.673394 14 1 0 -1.102479 1.211473 0.968656 15 1 0 0.454637 -0.649505 1.724293 16 1 0 1.240767 0.840876 1.221251 17 35 0 -1.975328 -0.880266 -0.074495 18 17 0 1.036866 3.474407 -0.223679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526064 0.000000 3 C 2.538408 1.528941 0.000000 4 C 3.908304 2.552101 1.527597 0.000000 5 H 4.221065 2.825169 2.173749 1.093488 0.000000 6 H 4.711677 3.501963 2.178421 1.092484 1.766194 7 H 4.244826 2.810439 2.175047 1.093601 1.765213 8 H 2.780099 2.151489 1.095475 2.157840 3.072523 9 H 2.732752 2.152950 1.095517 2.155977 2.511010 10 H 2.147487 1.095841 2.158174 2.763826 2.591694 11 H 2.160204 1.094931 2.156262 2.801529 3.185206 12 C 1.509777 2.561214 3.909730 5.111715 5.273411 13 H 2.177006 2.759925 4.210272 5.204690 5.147650 14 H 2.173311 3.502939 4.704848 6.018055 6.195074 15 H 1.093786 2.167052 2.758691 4.209124 4.757284 16 H 1.095410 2.146582 2.783264 4.182202 4.365928 17 Br 2.940413 3.527287 4.861626 5.857943 6.186053 18 Cl 3.679975 4.295645 5.175102 6.141317 5.789576 6 7 8 9 10 6 H 0.000000 7 H 1.766225 0.000000 8 H 2.493774 2.528114 0.000000 9 H 2.504107 3.072537 1.752010 0.000000 10 H 3.776214 3.099485 3.057518 2.522885 0.000000 11 H 3.794164 2.616357 2.485779 3.056660 1.756097 12 C 6.028556 5.289978 4.195254 4.157724 2.791268 13 H 6.193909 5.384239 4.725919 4.435465 2.556240 14 H 6.869032 6.272512 4.899559 4.787478 3.742723 15 H 4.869507 4.474093 2.551458 3.014136 3.061364 16 H 4.870466 4.755424 3.152847 2.526755 2.461333 17 Br 6.800999 5.659971 4.880845 5.460123 3.959730 18 Cl 6.911141 6.758431 5.903093 4.759021 3.754366 11 12 13 14 15 11 H 0.000000 12 C 2.810717 0.000000 13 H 3.017955 1.083393 0.000000 14 H 3.839429 1.083881 1.774300 0.000000 15 H 2.547229 2.144833 3.065535 2.541424 0.000000 16 H 3.055966 2.084707 2.549903 2.385780 1.758490 17 Br 3.089456 2.012345 2.513614 2.495076 3.032098 18 Cl 5.107862 3.395325 2.898963 3.334566 4.597851 16 17 18 16 H 0.000000 17 Br 3.870989 0.000000 18 Cl 3.010794 5.297051 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8562606 0.6428208 0.3840941 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 539.6987846346 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 539.6718180440 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.680473 -0.025993 0.854465 2 C 2 1.9255 1.100 1.550183 -0.789640 -0.140180 3 C 3 1.9255 1.100 2.831842 -1.325398 0.498550 4 C 4 1.9255 1.100 3.753799 -2.026418 -0.497502 5 H 5 1.4430 1.100 4.073652 -1.339076 -1.285520 6 H 6 1.4430 1.100 4.650407 -2.412814 -0.007285 7 H 7 1.4430 1.100 3.246617 -2.867891 -0.977765 8 H 8 1.4430 1.100 2.566274 -2.018599 1.304163 9 H 9 1.4430 1.100 3.369669 -0.497274 0.973008 10 H 10 1.4430 1.100 1.806436 -0.123324 -0.971578 11 H 11 1.4430 1.100 0.982657 -1.621395 -0.570266 12 C 12 1.9255 1.100 -0.596694 0.541348 0.283154 13 H 13 1.4430 1.100 -0.455278 1.029975 -0.673394 14 H 14 1.4430 1.100 -1.102479 1.211473 0.968656 15 H 15 1.4430 1.100 0.454637 -0.649505 1.724293 16 H 16 1.4430 1.100 1.240767 0.840876 1.221251 17 Br 17 2.0945 1.100 -1.975328 -0.880266 -0.074495 18 Cl 18 1.9735 1.100 1.036866 3.474407 -0.223679 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.16D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000228 -0.000007 0.000240 Rot= 1.000000 -0.000000 -0.000042 0.000004 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8058963. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 778 87. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-14 for 889 865. Error on total polarization charges = 0.03174 SCF Done: E(RB3LYP) = -3231.81743496 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.62446211D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.47D-02 9.13D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.83D-03 9.36D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.66D-05 1.35D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.56D-07 8.39D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 8.58D-10 2.81D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.15D-12 1.23D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.09D-15 6.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 301 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125580 -0.000156680 0.000321880 2 6 -0.000361518 -0.000348424 0.000260582 3 6 -0.000034269 0.000075405 -0.000039872 4 6 -0.000287919 -0.000070033 -0.000182315 5 1 -0.000067174 -0.000026762 -0.000041602 6 1 -0.000003421 0.000027109 -0.000037772 7 1 -0.000021931 -0.000025765 0.000029604 8 1 0.000034715 0.000026835 0.000019468 9 1 -0.000002643 0.000023954 -0.000044838 10 1 -0.000065754 -0.000054679 -0.000001497 11 1 -0.000029650 -0.000045108 0.000064440 12 6 -0.000194786 -0.000142605 0.000500979 13 1 -0.000018519 0.000018551 0.000060611 14 1 -0.000023670 -0.000040377 0.000060357 15 1 0.000001708 -0.000000713 0.000037757 16 1 -0.000001978 -0.000010873 0.000006501 17 35 0.000282927 -0.001335906 -0.000632479 18 17 0.000919462 0.002086071 -0.000381804 ------------------------------------------------------------------- Cartesian Forces: Max 0.002086071 RMS 0.000397969 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 7.93125 # 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 0.679528 -0.027151 0.856869 2 6 0 1.547506 -0.792185 -0.138217 3 6 0 2.831597 -1.324811 0.498233 4 6 0 3.751601 -2.026952 -0.498842 5 1 0 4.067860 -1.341137 -1.289636 6 1 0 4.650368 -2.410579 -0.010411 7 1 0 3.244326 -2.870511 -0.975327 8 1 0 2.569235 -2.016445 1.306237 9 1 0 3.369710 -0.494868 0.969166 10 1 0 1.800713 -0.127654 -0.971981 11 1 0 0.979806 -1.625634 -0.564715 12 6 0 -0.598147 0.540267 0.286891 13 1 0 -0.456851 1.031734 -0.668262 14 1 0 -1.104717 1.207997 0.974211 15 1 0 0.454740 -0.649634 1.727706 16 1 0 1.240617 0.840014 1.221907 17 35 0 -1.975007 -0.881788 -0.075213 18 17 0 1.039225 3.479729 -0.224654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526060 0.000000 3 C 2.538492 1.528937 0.000000 4 C 3.908297 2.552005 1.527601 0.000000 5 H 4.220763 2.824765 2.173726 1.093488 0.000000 6 H 4.711739 3.501898 2.178426 1.092482 1.766193 7 H 4.244977 2.810585 2.175066 1.093599 1.765215 8 H 2.780327 2.151555 1.095474 2.157871 3.072535 9 H 2.732847 2.152933 1.095512 2.155961 2.511129 10 H 2.147522 1.095846 2.158109 2.763540 2.591023 11 H 2.160142 1.094906 2.156266 2.801472 3.184734 12 C 1.509732 2.561244 3.909773 5.111584 5.272261 13 H 2.176837 2.761354 4.210452 5.205318 5.146808 14 H 2.173221 3.503215 4.704917 6.018189 6.195050 15 H 1.093787 2.167055 2.759876 4.209965 4.757852 16 H 1.095468 2.146670 2.782335 4.181567 4.365612 17 Br 2.940363 3.524216 4.860921 5.855331 6.180782 18 Cl 3.687450 4.302915 5.178684 6.144566 5.792026 6 7 8 9 10 6 H 0.000000 7 H 1.766227 0.000000 8 H 2.493997 2.527986 0.000000 9 H 2.503918 3.072532 1.752020 0.000000 10 H 3.775831 3.099564 3.057521 2.522825 0.000000 11 H 3.794262 2.616558 2.485856 3.056642 1.756047 12 C 6.028498 5.290671 4.196207 4.157029 2.790234 13 H 6.194028 5.387070 4.727287 4.433312 2.555978 14 H 6.869103 6.272886 4.899509 4.787512 3.743414 15 H 4.870860 4.474424 2.552821 3.016021 3.061440 16 H 4.869432 4.755069 3.151459 2.525633 2.462363 17 Br 6.799779 5.657443 4.883235 5.459526 3.953350 18 Cl 6.912452 6.763988 5.906987 4.759600 3.761858 11 12 13 14 15 11 H 0.000000 12 C 2.811812 0.000000 13 H 3.022632 1.083430 0.000000 14 H 3.839660 1.083922 1.774406 0.000000 15 H 2.546264 2.144850 3.065723 2.539774 0.000000 16 H 3.056052 2.084504 2.547723 2.386914 1.758546 17 Br 3.086071 2.012238 2.513577 2.495175 3.034482 18 Cl 5.117021 3.403397 2.903053 3.345824 4.604886 16 17 18 16 H 0.000000 17 Br 3.871351 0.000000 18 Cl 3.016819 5.303844 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8550485 0.6422874 0.3837290 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 539.5425227632 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 539.5155741336 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.679528 -0.027151 0.856869 2 C 2 1.9255 1.100 1.547506 -0.792185 -0.138217 3 C 3 1.9255 1.100 2.831597 -1.324811 0.498233 4 C 4 1.9255 1.100 3.751601 -2.026952 -0.498842 5 H 5 1.4430 1.100 4.067860 -1.341137 -1.289636 6 H 6 1.4430 1.100 4.650368 -2.410579 -0.010411 7 H 7 1.4430 1.100 3.244326 -2.870511 -0.975327 8 H 8 1.4430 1.100 2.569235 -2.016445 1.306237 9 H 9 1.4430 1.100 3.369710 -0.494868 0.969166 10 H 10 1.4430 1.100 1.800713 -0.127654 -0.971981 11 H 11 1.4430 1.100 0.979806 -1.625634 -0.564715 12 C 12 1.9255 1.100 -0.598147 0.540267 0.286891 13 H 13 1.4430 1.100 -0.456851 1.031734 -0.668262 14 H 14 1.4430 1.100 -1.104717 1.207997 0.974211 15 H 15 1.4430 1.100 0.454740 -0.649634 1.727706 16 H 16 1.4430 1.100 1.240617 0.840014 1.221907 17 Br 17 2.0945 1.100 -1.975007 -0.881788 -0.075213 18 Cl 18 1.9735 1.100 1.039225 3.479729 -0.224654 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.16D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000231 -0.000004 0.000241 Rot= 1.000000 0.000001 -0.000042 0.000004 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8058963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 805 547. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-14 for 879 866. Error on total polarization charges = 0.03174 SCF Done: E(RB3LYP) = -3231.81748449 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.61990165D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.46D-02 9.10D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.83D-03 9.32D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.62D-05 1.35D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.56D-07 8.53D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 8.64D-10 2.90D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.16D-12 1.21D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.11D-15 6.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 301 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123469 -0.000148730 0.000314025 2 6 -0.000344477 -0.000323832 0.000253230 3 6 -0.000031798 0.000080165 -0.000039445 4 6 -0.000288405 -0.000074624 -0.000176972 5 1 -0.000065333 -0.000027161 -0.000040151 6 1 -0.000004566 0.000024647 -0.000036897 7 1 -0.000022850 -0.000024764 0.000028963 8 1 0.000033507 0.000027236 0.000018771 9 1 -0.000001970 0.000023326 -0.000044047 10 1 -0.000062604 -0.000050649 -0.000000924 11 1 -0.000027907 -0.000042294 0.000061873 12 6 -0.000191016 -0.000137476 0.000485197 13 1 -0.000018183 0.000017656 0.000058673 14 1 -0.000023116 -0.000038842 0.000057826 15 1 0.000001381 -0.000001291 0.000036172 16 1 -0.000002589 -0.000010377 0.000007545 17 35 0.000275101 -0.001303794 -0.000611423 18 17 0.000898294 0.002010806 -0.000372417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002010806 RMS 0.000385405 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 8.02348 # 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 0.678566 -0.028288 0.859293 2 6 0 1.544867 -0.794632 -0.136246 3 6 0 2.831362 -1.324169 0.497907 4 6 0 3.749328 -2.027539 -0.500184 5 1 0 4.062033 -1.343311 -1.293762 6 1 0 4.650220 -2.408476 -0.013569 7 1 0 3.241882 -2.873136 -0.972858 8 1 0 2.572187 -2.014181 1.308322 9 1 0 3.369811 -0.492432 0.965265 10 1 0 1.795054 -0.131861 -0.972329 11 1 0 0.977021 -1.629747 -0.559211 12 6 0 -0.599618 0.539189 0.290626 13 1 0 -0.458445 1.033462 -0.663137 14 1 0 -1.106982 1.204546 0.979722 15 1 0 0.454818 -0.649808 1.731085 16 1 0 1.240406 0.839162 1.222666 17 35 0 -1.974683 -0.883325 -0.075930 18 17 0 1.041608 3.485038 -0.225637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526059 0.000000 3 C 2.538589 1.528931 0.000000 4 C 3.908294 2.551893 1.527605 0.000000 5 H 4.220518 2.824361 2.173706 1.093489 0.000000 6 H 4.711816 3.501822 2.178434 1.092481 1.766192 7 H 4.245059 2.810686 2.175081 1.093598 1.765217 8 H 2.780503 2.151619 1.095473 2.157901 3.072548 9 H 2.733030 2.152922 1.095507 2.155952 2.511248 10 H 2.147583 1.095853 2.158038 2.763277 2.590391 11 H 2.160070 1.094882 2.156260 2.801323 3.184165 12 C 1.509691 2.561272 3.909820 5.111439 5.271156 13 H 2.176672 2.762752 4.210615 5.205923 5.146014 14 H 2.173147 3.503485 4.705008 6.018326 6.195081 15 H 1.093788 2.167050 2.761060 4.210760 4.758429 16 H 1.095524 2.146770 2.781441 4.181014 4.365452 17 Br 2.940316 3.521183 4.860215 5.852650 6.175487 18 Cl 3.694906 4.310085 5.182201 6.147815 5.794550 6 7 8 9 10 6 H 0.000000 7 H 1.766228 0.000000 8 H 2.494210 2.527860 0.000000 9 H 2.503754 3.072529 1.752031 0.000000 10 H 3.775469 3.099661 3.057521 2.522725 0.000000 11 H 3.794276 2.616623 2.485965 3.056625 1.755992 12 C 6.028438 5.291264 4.197112 4.156410 2.789233 13 H 6.194137 5.389792 4.728585 4.431206 2.555746 14 H 6.869202 6.273172 4.899436 4.787653 3.744103 15 H 4.872179 4.474620 2.554113 3.018018 3.061527 16 H 4.868496 4.754723 3.150007 2.524631 2.463438 17 Br 6.798478 5.654766 4.885592 5.458983 3.947042 18 Cl 6.913795 6.769485 5.910763 4.760151 3.769243 11 12 13 14 15 11 H 0.000000 12 C 2.812881 0.000000 13 H 3.027218 1.083467 0.000000 14 H 3.839871 1.083962 1.774502 0.000000 15 H 2.545277 2.144871 3.065901 2.538187 0.000000 16 H 3.056137 2.084316 2.545604 2.388046 1.758599 17 Br 3.082736 2.012140 2.513536 2.495297 3.036825 18 Cl 5.126058 3.411478 2.907196 3.357079 4.611945 16 17 18 16 H 0.000000 17 Br 3.871706 0.000000 18 Cl 3.022873 5.310651 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8538680 0.6417401 0.3833657 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 539.3869354792 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 539.3600047189 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.678566 -0.028288 0.859293 2 C 2 1.9255 1.100 1.544867 -0.794632 -0.136246 3 C 3 1.9255 1.100 2.831362 -1.324169 0.497907 4 C 4 1.9255 1.100 3.749328 -2.027539 -0.500184 5 H 5 1.4430 1.100 4.062033 -1.343311 -1.293762 6 H 6 1.4430 1.100 4.650220 -2.408476 -0.013569 7 H 7 1.4430 1.100 3.241882 -2.873136 -0.972858 8 H 8 1.4430 1.100 2.572187 -2.014181 1.308322 9 H 9 1.4430 1.100 3.369811 -0.492432 0.965265 10 H 10 1.4430 1.100 1.795054 -0.131861 -0.972329 11 H 11 1.4430 1.100 0.977021 -1.629747 -0.559211 12 C 12 1.9255 1.100 -0.599618 0.539189 0.290626 13 H 13 1.4430 1.100 -0.458445 1.033462 -0.663137 14 H 14 1.4430 1.100 -1.106982 1.204546 0.979722 15 H 15 1.4430 1.100 0.454818 -0.649808 1.731085 16 H 16 1.4430 1.100 1.240406 0.839162 1.222666 17 Br 17 2.0945 1.100 -1.974683 -0.883325 -0.075930 18 Cl 18 1.9735 1.100 1.041608 3.485038 -0.225637 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.16D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000234 -0.000000 0.000241 Rot= 1.000000 0.000002 -0.000043 0.000005 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8058963. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 912 249. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-14 for 883 867. Error on total polarization charges = 0.03174 SCF Done: E(RB3LYP) = -3231.81753235 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.61516704D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.46D-02 9.08D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.83D-03 9.28D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.59D-05 1.35D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.53D-07 8.59D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 8.65D-10 2.96D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.16D-12 1.20D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.11D-15 6.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 301 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121196 -0.000140717 0.000305255 2 6 -0.000328346 -0.000301149 0.000245502 3 6 -0.000029782 0.000083975 -0.000039076 4 6 -0.000287860 -0.000078848 -0.000171265 5 1 -0.000063566 -0.000027529 -0.000038706 6 1 -0.000005553 0.000022453 -0.000035974 7 1 -0.000023503 -0.000023855 0.000028434 8 1 0.000032334 0.000027550 0.000018062 9 1 -0.000001442 0.000022667 -0.000043275 10 1 -0.000059755 -0.000047369 -0.000000161 11 1 -0.000026270 -0.000039632 0.000059312 12 6 -0.000186454 -0.000131991 0.000467656 13 1 -0.000017720 0.000016704 0.000056502 14 1 -0.000022737 -0.000037420 0.000055308 15 1 0.000001037 -0.000001681 0.000034616 16 1 -0.000003093 -0.000009885 0.000008322 17 35 0.000267904 -0.001270004 -0.000589364 18 17 0.000876004 0.001936730 -0.000361148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001936730 RMS 0.000372735 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 8.11571 # 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 0.677590 -0.029400 0.861731 2 6 0 1.542260 -0.796988 -0.134268 3 6 0 2.831132 -1.323476 0.497573 4 6 0 3.746982 -2.028180 -0.501528 5 1 0 4.056162 -1.345600 -1.297901 6 1 0 4.649969 -2.406490 -0.016754 7 1 0 3.239296 -2.875775 -0.970347 8 1 0 2.575131 -2.011810 1.310419 9 1 0 3.369965 -0.489965 0.961301 10 1 0 1.789452 -0.135958 -0.972625 11 1 0 0.974297 -1.633746 -0.553753 12 6 0 -0.601106 0.538117 0.294350 13 1 0 -0.460054 1.035160 -0.658032 14 1 0 -1.109277 1.201122 0.985178 15 1 0 0.454867 -0.650015 1.734431 16 1 0 1.240139 0.838324 1.223514 17 35 0 -1.974355 -0.884874 -0.076645 18 17 0 1.044014 3.490335 -0.226622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526060 0.000000 3 C 2.538698 1.528923 0.000000 4 C 3.908294 2.551767 1.527610 0.000000 5 H 4.220325 2.823955 2.173687 1.093489 0.000000 6 H 4.711909 3.501737 2.178444 1.092479 1.766191 7 H 4.245080 2.810750 2.175091 1.093596 1.765219 8 H 2.780635 2.151683 1.095472 2.157929 3.072560 9 H 2.733298 2.152915 1.095502 2.155949 2.511369 10 H 2.147663 1.095859 2.157958 2.763035 2.589790 11 H 2.159989 1.094858 2.156244 2.801087 3.183501 12 C 1.509655 2.561295 3.909870 5.111279 5.270085 13 H 2.176512 2.764120 4.210760 5.206506 5.145256 14 H 2.173090 3.503749 4.705123 6.018467 6.195160 15 H 1.093788 2.167040 2.762246 4.211517 4.759013 16 H 1.095579 2.146880 2.780580 4.180535 4.365437 17 Br 2.940271 3.518185 4.859507 5.849904 6.170160 18 Cl 3.702339 4.317165 5.185656 6.151066 5.797149 6 7 8 9 10 6 H 0.000000 7 H 1.766230 0.000000 8 H 2.494417 2.527735 0.000000 9 H 2.503611 3.072528 1.752044 0.000000 10 H 3.775125 3.099783 3.057517 2.522581 0.000000 11 H 3.794215 2.616564 2.486109 3.056607 1.755933 12 C 6.028373 5.291768 4.197976 4.155861 2.788256 13 H 6.194234 5.392416 4.729818 4.429142 2.555536 14 H 6.869327 6.273377 4.899345 4.787897 3.744784 15 H 4.873473 4.474694 2.555346 3.020123 3.061622 16 H 4.867650 4.754386 3.148495 2.523740 2.464548 17 Br 6.797101 5.651951 4.887919 5.458484 3.940800 18 Cl 6.915164 6.774935 5.914424 4.760672 3.776532 11 12 13 14 15 11 H 0.000000 12 C 2.813922 0.000000 13 H 3.031715 1.083504 0.000000 14 H 3.840061 1.084001 1.774591 0.000000 15 H 2.544272 2.144893 3.066069 2.536658 0.000000 16 H 3.056220 2.084143 2.543545 2.389181 1.758648 17 Br 3.079447 2.012052 2.513494 2.495437 3.039124 18 Cl 5.134986 3.419565 2.911394 3.368326 4.619017 16 17 18 16 H 0.000000 17 Br 3.872054 0.000000 18 Cl 3.028947 5.317471 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8527184 0.6411797 0.3830043 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 539.2321492577 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 539.2052362620 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.677590 -0.029400 0.861731 2 C 2 1.9255 1.100 1.542260 -0.796988 -0.134268 3 C 3 1.9255 1.100 2.831132 -1.323476 0.497573 4 C 4 1.9255 1.100 3.746982 -2.028180 -0.501528 5 H 5 1.4430 1.100 4.056162 -1.345600 -1.297901 6 H 6 1.4430 1.100 4.649969 -2.406490 -0.016754 7 H 7 1.4430 1.100 3.239296 -2.875775 -0.970347 8 H 8 1.4430 1.100 2.575131 -2.011810 1.310419 9 H 9 1.4430 1.100 3.369965 -0.489965 0.961301 10 H 10 1.4430 1.100 1.789452 -0.135958 -0.972625 11 H 11 1.4430 1.100 0.974297 -1.633746 -0.553753 12 C 12 1.9255 1.100 -0.601106 0.538117 0.294350 13 H 13 1.4430 1.100 -0.460054 1.035160 -0.658032 14 H 14 1.4430 1.100 -1.109277 1.201122 0.985178 15 H 15 1.4430 1.100 0.454867 -0.650015 1.734431 16 H 16 1.4430 1.100 1.240139 0.838324 1.223514 17 Br 17 2.0945 1.100 -1.974355 -0.884874 -0.076645 18 Cl 18 1.9735 1.100 1.044014 3.490335 -0.226622 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.16D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000237 0.000003 0.000240 Rot= 1.000000 0.000003 -0.000043 0.000007 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8039307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 913 182. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 3.97D-14 for 887 863. Error on total polarization charges = 0.03174 SCF Done: E(RB3LYP) = -3231.81757853 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.61326996D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.45D-02 9.06D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.83D-03 9.25D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.56D-05 1.35D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.49D-07 8.57D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 8.63D-10 3.01D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.15D-12 1.18D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.11D-15 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 301 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118794 -0.000132669 0.000295753 2 6 -0.000312881 -0.000279995 0.000237516 3 6 -0.000028120 0.000086895 -0.000038624 4 6 -0.000286388 -0.000082728 -0.000165187 5 1 -0.000061866 -0.000027862 -0.000037255 6 1 -0.000006405 0.000020484 -0.000035011 7 1 -0.000023926 -0.000023009 0.000027993 8 1 0.000031167 0.000027758 0.000017341 9 1 -0.000001023 0.000021963 -0.000042472 10 1 -0.000057212 -0.000043699 0.000000636 11 1 -0.000024722 -0.000037104 0.000056785 12 6 -0.000181486 -0.000126251 0.000449096 13 1 -0.000017201 0.000015781 0.000054223 14 1 -0.000022194 -0.000035827 0.000052678 15 1 0.000000684 -0.000001938 0.000033074 16 1 -0.000003510 -0.000009391 0.000008901 17 35 0.000261264 -0.001234785 -0.000566755 18 17 0.000852612 0.001862377 -0.000348691 ------------------------------------------------------------------- Cartesian Forces: Max 0.001862377 RMS 0.000359866 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 8.20793 # 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 0.676594 -0.030490 0.864186 2 6 0 1.539682 -0.799251 -0.132284 3 6 0 2.830905 -1.322735 0.497229 4 6 0 3.744561 -2.028878 -0.502871 5 1 0 4.050234 -1.348011 -1.302061 6 1 0 4.649622 -2.404609 -0.019967 7 1 0 3.236574 -2.878441 -0.967782 8 1 0 2.578063 -2.009334 1.312526 9 1 0 3.370169 -0.487470 0.957274 10 1 0 1.783901 -0.139907 -0.972849 11 1 0 0.971630 -1.637620 -0.548355 12 6 0 -0.602607 0.537053 0.298059 13 1 0 -0.461673 1.036824 -0.652954 14 1 0 -1.111597 1.197733 0.990572 15 1 0 0.454879 -0.650254 1.737748 16 1 0 1.239817 0.837497 1.224452 17 35 0 -1.974023 -0.886437 -0.077358 18 17 0 1.046443 3.495617 -0.227609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526062 0.000000 3 C 2.538820 1.528914 0.000000 4 C 3.908302 2.551629 1.527615 0.000000 5 H 4.220182 2.823542 2.173671 1.093489 0.000000 6 H 4.712019 3.501645 2.178458 1.092477 1.766191 7 H 4.245048 2.810789 2.175097 1.093595 1.765220 8 H 2.780722 2.151746 1.095471 2.157955 3.072572 9 H 2.733650 2.152911 1.095497 2.155953 2.511496 10 H 2.147743 1.095868 2.157876 2.762839 2.589239 11 H 2.159904 1.094834 2.156223 2.800767 3.182726 12 C 1.509623 2.561309 3.909921 5.111102 5.269040 13 H 2.176357 2.765446 4.210880 5.207059 5.144520 14 H 2.173047 3.504002 4.705259 6.018610 6.195279 15 H 1.093789 2.167029 2.763443 4.212242 4.759609 16 H 1.095633 2.146996 2.779751 4.180131 4.365564 17 Br 2.940225 3.515216 4.858790 5.847088 6.164789 18 Cl 3.709749 4.324148 5.189046 6.154320 5.799822 6 7 8 9 10 6 H 0.000000 7 H 1.766232 0.000000 8 H 2.494622 2.527606 0.000000 9 H 2.503482 3.072528 1.752058 0.000000 10 H 3.774814 3.099976 3.057514 2.522384 0.000000 11 H 3.794086 2.616396 2.486298 3.056591 1.755882 12 C 6.028303 5.292189 4.198796 4.155377 2.787275 13 H 6.194310 5.394947 4.730982 4.427112 2.555315 14 H 6.869477 6.273511 4.899237 4.788241 3.745426 15 H 4.874751 4.474655 2.556525 3.022342 3.061713 16 H 4.866888 4.754064 3.146920 2.522959 2.465659 17 Br 6.795647 5.649006 4.890211 5.458024 3.934616 18 Cl 6.916551 6.780350 5.917969 4.761158 3.783683 11 12 13 14 15 11 H 0.000000 12 C 2.814932 0.000000 13 H 3.036108 1.083540 0.000000 14 H 3.840229 1.084040 1.774675 0.000000 15 H 2.543264 2.144919 3.066228 2.535187 0.000000 16 H 3.056300 2.083986 2.541545 2.390318 1.758693 17 Br 3.076197 2.011975 2.513453 2.495599 3.041374 18 Cl 5.143792 3.427651 2.915647 3.379553 4.626102 16 17 18 16 H 0.000000 17 Br 3.872393 0.000000 18 Cl 3.035041 5.324302 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8516009 0.6406066 0.3826451 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 539.0783549444 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 539.0514595791 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.676594 -0.030490 0.864186 2 C 2 1.9255 1.100 1.539682 -0.799251 -0.132284 3 C 3 1.9255 1.100 2.830905 -1.322735 0.497229 4 C 4 1.9255 1.100 3.744561 -2.028878 -0.502871 5 H 5 1.4430 1.100 4.050234 -1.348011 -1.302061 6 H 6 1.4430 1.100 4.649622 -2.404609 -0.019967 7 H 7 1.4430 1.100 3.236574 -2.878441 -0.967782 8 H 8 1.4430 1.100 2.578063 -2.009334 1.312526 9 H 9 1.4430 1.100 3.370169 -0.487470 0.957274 10 H 10 1.4430 1.100 1.783901 -0.139907 -0.972849 11 H 11 1.4430 1.100 0.971630 -1.637620 -0.548355 12 C 12 1.9255 1.100 -0.602607 0.537053 0.298059 13 H 13 1.4430 1.100 -0.461673 1.036824 -0.652954 14 H 14 1.4430 1.100 -1.111597 1.197733 0.990572 15 H 15 1.4430 1.100 0.454879 -0.650254 1.737748 16 H 16 1.4430 1.100 1.239817 0.837497 1.224452 17 Br 17 2.0945 1.100 -1.974023 -0.886437 -0.077358 18 Cl 18 1.9735 1.100 1.046443 3.495617 -0.227609 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.16D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000240 0.000006 0.000239 Rot= 1.000000 0.000004 -0.000043 0.000008 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8068800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 805 545. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 7.72D-14 for 878 865. Error on total polarization charges = 0.03175 SCF Done: E(RB3LYP) = -3231.81762298 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.61308386D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.45D-02 9.03D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.83D-03 9.21D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.56D-05 1.35D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.45D-07 8.53D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 8.58D-10 3.03D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.14D-12 1.17D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.11D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 302 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116640 -0.000124930 0.000286544 2 6 -0.000297389 -0.000257845 0.000229120 3 6 -0.000026946 0.000089312 -0.000038296 4 6 -0.000284207 -0.000086125 -0.000158865 5 1 -0.000060190 -0.000028159 -0.000035778 6 1 -0.000007174 0.000018702 -0.000034001 7 1 -0.000024155 -0.000022186 0.000027615 8 1 0.000029888 0.000027846 0.000016532 9 1 -0.000000668 0.000021167 -0.000041556 10 1 -0.000054593 -0.000039609 0.000001675 11 1 -0.000023193 -0.000034399 0.000053942 12 6 -0.000176059 -0.000120165 0.000429940 13 1 -0.000016570 0.000014847 0.000051846 14 1 -0.000021241 -0.000033772 0.000050172 15 1 0.000000255 -0.000002218 0.000031528 16 1 -0.000003915 -0.000008946 0.000009514 17 35 0.000255214 -0.001197628 -0.000543535 18 17 0.000827583 0.001784106 -0.000336397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001784106 RMS 0.000346396 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 8.30016 # 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 0.675575 -0.031560 0.866667 2 6 0 1.537134 -0.801405 -0.130292 3 6 0 2.830676 -1.321942 0.496872 4 6 0 3.742061 -2.029632 -0.504215 5 1 0 4.044234 -1.350548 -1.306248 6 1 0 4.649179 -2.402824 -0.023210 7 1 0 3.233716 -2.881142 -0.965153 8 1 0 2.580974 -2.006752 1.314638 9 1 0 3.370422 -0.484950 0.953185 10 1 0 1.778405 -0.143666 -0.972978 11 1 0 0.969023 -1.641343 -0.543044 12 6 0 -0.604122 0.536001 0.301755 13 1 0 -0.463295 1.038455 -0.647900 14 1 0 -1.113938 1.194387 0.995905 15 1 0 0.454844 -0.650536 1.741035 16 1 0 1.239433 0.836674 1.225501 17 35 0 -1.973685 -0.888014 -0.078070 18 17 0 1.048897 3.500880 -0.228601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526064 0.000000 3 C 2.538955 1.528903 0.000000 4 C 3.908317 2.551483 1.527620 0.000000 5 H 4.220090 2.823116 2.173657 1.093490 0.000000 6 H 4.712144 3.501548 2.178473 1.092475 1.766191 7 H 4.244969 2.810816 2.175100 1.093594 1.765220 8 H 2.780756 2.151810 1.095471 2.157979 3.072585 9 H 2.734090 2.152908 1.095492 2.155962 2.511637 10 H 2.147812 1.095880 2.157792 2.762706 2.588748 11 H 2.159814 1.094810 2.156199 2.800360 3.181819 12 C 1.509594 2.561307 3.909969 5.110906 5.268013 13 H 2.176206 2.766716 4.210964 5.207573 5.143790 14 H 2.173017 3.504238 4.705414 6.018752 6.195429 15 H 1.093789 2.167020 2.764653 4.212938 4.760218 16 H 1.095686 2.147115 2.778953 4.179805 4.365846 17 Br 2.940174 3.512275 4.858058 5.844197 6.159360 18 Cl 3.717138 4.331016 5.192366 6.157569 5.802562 6 7 8 9 10 6 H 0.000000 7 H 1.766234 0.000000 8 H 2.494831 2.527464 0.000000 9 H 2.503359 3.072530 1.752072 0.000000 10 H 3.774545 3.100284 3.057513 2.522121 0.000000 11 H 3.793894 2.616125 2.486542 3.056577 1.755842 12 C 6.028223 5.292534 4.199566 4.154961 2.786275 13 H 6.194355 5.397386 4.732062 4.425113 2.555055 14 H 6.869646 6.273577 4.899107 4.788682 3.746003 15 H 4.876015 4.474504 2.557648 3.024685 3.061797 16 H 4.866210 4.753765 3.145274 2.522293 2.466752 17 Br 6.794114 5.645927 4.892456 5.457602 3.928498 18 Cl 6.917943 6.785731 5.921390 4.761611 3.790646 11 12 13 14 15 11 H 0.000000 12 C 2.815901 0.000000 13 H 3.040370 1.083577 0.000000 14 H 3.840371 1.084079 1.774753 0.000000 15 H 2.542262 2.144949 3.066380 2.533779 0.000000 16 H 3.056377 2.083844 2.539612 2.391448 1.758735 17 Br 3.072984 2.011912 2.513418 2.495793 3.043566 18 Cl 5.152447 3.435733 2.919944 3.390750 4.633209 16 17 18 16 H 0.000000 17 Br 3.872721 0.000000 18 Cl 3.041169 5.331140 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8505177 0.6400213 0.3822890 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 538.9258273095 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 538.8989494054 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.675575 -0.031560 0.866667 2 C 2 1.9255 1.100 1.537134 -0.801405 -0.130292 3 C 3 1.9255 1.100 2.830676 -1.321942 0.496872 4 C 4 1.9255 1.100 3.742061 -2.029632 -0.504215 5 H 5 1.4430 1.100 4.044234 -1.350548 -1.306248 6 H 6 1.4430 1.100 4.649179 -2.402824 -0.023210 7 H 7 1.4430 1.100 3.233716 -2.881142 -0.965153 8 H 8 1.4430 1.100 2.580974 -2.006752 1.314638 9 H 9 1.4430 1.100 3.370422 -0.484950 0.953185 10 H 10 1.4430 1.100 1.778405 -0.143666 -0.972978 11 H 11 1.4430 1.100 0.969023 -1.641343 -0.543044 12 C 12 1.9255 1.100 -0.604122 0.536001 0.301755 13 H 13 1.4430 1.100 -0.463295 1.038455 -0.647900 14 H 14 1.4430 1.100 -1.113938 1.194387 0.995905 15 H 15 1.4430 1.100 0.454844 -0.650536 1.741035 16 H 16 1.4430 1.100 1.239433 0.836674 1.225501 17 Br 17 2.0945 1.100 -1.973685 -0.888014 -0.078070 18 Cl 18 1.9735 1.100 1.048897 3.500880 -0.228601 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000244 0.000010 0.000239 Rot= 1.000000 0.000006 -0.000043 0.000009 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8118075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 806 544. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-13 for 892 867. Error on total polarization charges = 0.03175 SCF Done: E(RB3LYP) = -3231.81766564 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.61287541D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.44D-02 9.01D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.84D-03 9.18D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.56D-05 1.35D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.40D-07 8.47D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 8.51D-10 3.05D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.13D-12 1.16D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.10D-15 6.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 301 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114567 -0.000117383 0.000277656 2 6 -0.000281457 -0.000234183 0.000220335 3 6 -0.000026166 0.000091291 -0.000037933 4 6 -0.000281460 -0.000088906 -0.000152365 5 1 -0.000058508 -0.000028387 -0.000034246 6 1 -0.000007894 0.000017051 -0.000032953 7 1 -0.000024239 -0.000021323 0.000027244 8 1 0.000028465 0.000027785 0.000015631 9 1 -0.000000340 0.000020261 -0.000040470 10 1 -0.000051847 -0.000036361 0.000002563 11 1 -0.000021664 -0.000031498 0.000050784 12 6 -0.000170154 -0.000113774 0.000410697 13 1 -0.000015844 0.000013940 0.000049443 14 1 -0.000020764 -0.000032282 0.000047553 15 1 -0.000000256 -0.000002620 0.000029945 16 1 -0.000004323 -0.000008562 0.000010289 17 35 0.000249897 -0.001157665 -0.000519494 18 17 0.000801121 0.001702616 -0.000324681 ------------------------------------------------------------------- Cartesian Forces: Max 0.001702616 RMS 0.000332356 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 8.39239 # 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 0.674530 -0.032609 0.869178 2 6 0 1.534616 -0.803441 -0.128294 3 6 0 2.830442 -1.321098 0.496503 4 6 0 3.739476 -2.030442 -0.505559 5 1 0 4.038154 -1.353215 -1.310466 6 1 0 4.648639 -2.401129 -0.026483 7 1 0 3.230717 -2.883880 -0.962453 8 1 0 2.583855 -2.004067 1.316750 9 1 0 3.370724 -0.482411 0.949040 10 1 0 1.772970 -0.147228 -0.973012 11 1 0 0.966474 -1.644902 -0.537828 12 6 0 -0.605652 0.534960 0.305444 13 1 0 -0.464919 1.040062 -0.642863 14 1 0 -1.116312 1.191069 1.001188 15 1 0 0.454756 -0.650873 1.744290 16 1 0 1.238982 0.835852 1.226680 17 35 0 -1.973338 -0.889605 -0.078780 18 17 0 1.051376 3.506120 -0.229602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526066 0.000000 3 C 2.539103 1.528890 0.000000 4 C 3.908342 2.551328 1.527626 0.000000 5 H 4.220049 2.822674 2.173647 1.093491 0.000000 6 H 4.712285 3.501444 2.178491 1.092473 1.766190 7 H 4.244845 2.810838 2.175100 1.093592 1.765221 8 H 2.780735 2.151872 1.095470 2.158000 3.072598 9 H 2.734623 2.152906 1.095487 2.155977 2.511798 10 H 2.147876 1.095892 2.157705 2.762636 2.588308 11 H 2.159719 1.094787 2.156169 2.799862 3.180766 12 C 1.509569 2.561287 3.910012 5.110690 5.267001 13 H 2.176060 2.767928 4.211014 5.208051 5.143067 14 H 2.173000 3.504457 4.705588 6.018895 6.195615 15 H 1.093788 2.167012 2.765874 4.213600 4.760836 16 H 1.095737 2.147239 2.778189 4.179565 4.366290 17 Br 2.940115 3.509361 4.857308 5.841224 6.153863 18 Cl 3.724504 4.337753 5.195607 6.160808 5.805363 6 7 8 9 10 6 H 0.000000 7 H 1.766236 0.000000 8 H 2.495049 2.527304 0.000000 9 H 2.503236 3.072533 1.752087 0.000000 10 H 3.774315 3.100711 3.057514 2.521795 0.000000 11 H 3.793638 2.615754 2.486841 3.056564 1.755805 12 C 6.028131 5.292803 4.200280 4.154615 2.785260 13 H 6.194368 5.399740 4.733057 4.423148 2.554761 14 H 6.869836 6.273576 4.898949 4.789232 3.746526 15 H 4.877263 4.474231 2.558708 3.027156 3.061875 16 H 4.865616 4.753495 3.143554 2.521750 2.467839 17 Br 6.792497 5.642713 4.894644 5.457218 3.922449 18 Cl 6.919331 6.791075 5.924681 4.762032 3.797407 11 12 13 14 15 11 H 0.000000 12 C 2.816822 0.000000 13 H 3.044495 1.083614 0.000000 14 H 3.840482 1.084118 1.774829 0.000000 15 H 2.541262 2.144981 3.066523 2.532430 0.000000 16 H 3.056450 2.083719 2.537749 2.392579 1.758773 17 Br 3.069804 2.011860 2.513391 2.496003 3.045688 18 Cl 5.160934 3.443806 2.924274 3.401937 4.640344 16 17 18 16 H 0.000000 17 Br 3.873039 0.000000 18 Cl 3.047340 5.337981 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8494710 0.6394245 0.3819367 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 538.7749132444 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 538.7480526158 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.674530 -0.032609 0.869178 2 C 2 1.9255 1.100 1.534616 -0.803441 -0.128294 3 C 3 1.9255 1.100 2.830442 -1.321098 0.496503 4 C 4 1.9255 1.100 3.739476 -2.030442 -0.505559 5 H 5 1.4430 1.100 4.038154 -1.353215 -1.310466 6 H 6 1.4430 1.100 4.648639 -2.401129 -0.026483 7 H 7 1.4430 1.100 3.230717 -2.883880 -0.962453 8 H 8 1.4430 1.100 2.583855 -2.004067 1.316750 9 H 9 1.4430 1.100 3.370724 -0.482411 0.949040 10 H 10 1.4430 1.100 1.772970 -0.147228 -0.973012 11 H 11 1.4430 1.100 0.966474 -1.644902 -0.537828 12 C 12 1.9255 1.100 -0.605652 0.534960 0.305444 13 H 13 1.4430 1.100 -0.464919 1.040062 -0.642863 14 H 14 1.4430 1.100 -1.116312 1.191069 1.001188 15 H 15 1.4430 1.100 0.454756 -0.650873 1.744290 16 H 16 1.4430 1.100 1.238982 0.835852 1.226680 17 Br 17 2.0945 1.100 -1.973338 -0.889605 -0.078780 18 Cl 18 1.9735 1.100 1.051376 3.506120 -0.229602 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000248 0.000015 0.000238 Rot= 1.000000 0.000007 -0.000043 0.000010 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8127948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 914 249. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 8.43D-14 for 881 867. Error on total polarization charges = 0.03175 SCF Done: E(RB3LYP) = -3231.81770646 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.61265100D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.44D-02 8.98D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.84D-03 9.15D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.57D-05 1.35D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.34D-07 8.40D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 8.43D-10 3.04D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.12D-12 1.16D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.99D-15 6.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 302 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112330 -0.000109971 0.000268667 2 6 -0.000265599 -0.000210676 0.000211258 3 6 -0.000025603 0.000092786 -0.000037407 4 6 -0.000278102 -0.000091048 -0.000145678 5 1 -0.000056789 -0.000028512 -0.000032653 6 1 -0.000008558 0.000015485 -0.000031870 7 1 -0.000024209 -0.000020404 0.000026841 8 1 0.000026979 0.000027596 0.000014699 9 1 -0.000000048 0.000019299 -0.000039264 10 1 -0.000049062 -0.000033122 0.000003339 11 1 -0.000020172 -0.000028621 0.000047590 12 6 -0.000164270 -0.000107460 0.000391916 13 1 -0.000015143 0.000013129 0.000047134 14 1 -0.000020342 -0.000031020 0.000045090 15 1 -0.000000751 -0.000003048 0.000028356 16 1 -0.000004691 -0.000008184 0.000011057 17 35 0.000245098 -0.001115706 -0.000495371 18 17 0.000773592 0.001619478 -0.000313706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619478 RMS 0.000318031 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 8.48462 # 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 0.673459 -0.033638 0.871720 2 6 0 1.532129 -0.805352 -0.126291 3 6 0 2.830200 -1.320203 0.496122 4 6 0 3.736807 -2.031309 -0.506900 5 1 0 4.031991 -1.356009 -1.314712 6 1 0 4.647999 -2.399525 -0.029785 7 1 0 3.227578 -2.886655 -0.959681 8 1 0 2.586697 -2.001282 1.318858 9 1 0 3.371074 -0.479857 0.944846 10 1 0 1.767600 -0.150581 -0.972952 11 1 0 0.963985 -1.648288 -0.532717 12 6 0 -0.607199 0.533931 0.309131 13 1 0 -0.466552 1.041657 -0.637829 14 1 0 -1.118728 1.187762 1.006439 15 1 0 0.454614 -0.651271 1.747509 16 1 0 1.238464 0.835030 1.227995 17 35 0 -1.972982 -0.891209 -0.079489 18 17 0 1.053880 3.511330 -0.230614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526068 0.000000 3 C 2.539263 1.528875 0.000000 4 C 3.908373 2.551163 1.527632 0.000000 5 H 4.220057 2.822211 2.173638 1.093492 0.000000 6 H 4.712441 3.501335 2.178510 1.092471 1.766191 7 H 4.244674 2.810855 2.175096 1.093591 1.765221 8 H 2.780653 2.151933 1.095470 2.158019 3.072611 9 H 2.735249 2.152905 1.095482 2.155998 2.511982 10 H 2.147937 1.095904 2.157618 2.762628 2.587919 11 H 2.159616 1.094765 2.156133 2.799270 3.179561 12 C 1.509545 2.561249 3.910050 5.110454 5.266006 13 H 2.175919 2.769087 4.211034 5.208502 5.142360 14 H 2.172994 3.504658 4.705778 6.019039 6.195839 15 H 1.093787 2.167004 2.767101 4.214220 4.761457 16 H 1.095786 2.147367 2.777462 4.179411 4.366899 17 Br 2.940048 3.506475 4.856535 5.838167 6.148294 18 Cl 3.731844 4.344347 5.198767 6.164031 5.808219 6 7 8 9 10 6 H 0.000000 7 H 1.766239 0.000000 8 H 2.495276 2.527124 0.000000 9 H 2.503112 3.072538 1.752103 0.000000 10 H 3.774124 3.101260 3.057516 2.521409 0.000000 11 H 3.793318 2.615283 2.487193 3.056551 1.755770 12 C 6.028029 5.292996 4.200931 4.154342 2.784234 13 H 6.194360 5.402020 4.733966 4.421227 2.554442 14 H 6.870046 6.273506 4.898753 4.789893 3.747004 15 H 4.878488 4.473829 2.559697 3.029751 3.061948 16 H 4.865109 4.753256 3.141760 2.521335 2.468923 17 Br 6.790794 5.639359 4.896766 5.456869 3.916473 18 Cl 6.920711 6.796375 5.927839 4.762423 3.803953 11 12 13 14 15 11 H 0.000000 12 C 2.817695 0.000000 13 H 3.048490 1.083651 0.000000 14 H 3.840556 1.084156 1.774907 0.000000 15 H 2.540262 2.145014 3.066658 2.531133 0.000000 16 H 3.056520 2.083613 2.535956 2.393713 1.758808 17 Br 3.066653 2.011819 2.513374 2.496219 3.047740 18 Cl 5.169236 3.451871 2.928622 3.413136 4.647509 16 17 18 16 H 0.000000 17 Br 3.873345 0.000000 18 Cl 3.053554 5.344819 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8484625 0.6388168 0.3815888 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 538.6259117052 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 538.5990681542 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.673459 -0.033638 0.871720 2 C 2 1.9255 1.100 1.532129 -0.805352 -0.126291 3 C 3 1.9255 1.100 2.830200 -1.320203 0.496122 4 C 4 1.9255 1.100 3.736807 -2.031309 -0.506900 5 H 5 1.4430 1.100 4.031991 -1.356009 -1.314712 6 H 6 1.4430 1.100 4.647999 -2.399525 -0.029785 7 H 7 1.4430 1.100 3.227578 -2.886655 -0.959681 8 H 8 1.4430 1.100 2.586697 -2.001282 1.318858 9 H 9 1.4430 1.100 3.371074 -0.479857 0.944846 10 H 10 1.4430 1.100 1.767600 -0.150581 -0.972952 11 H 11 1.4430 1.100 0.963985 -1.648288 -0.532717 12 C 12 1.9255 1.100 -0.607199 0.533931 0.309131 13 H 13 1.4430 1.100 -0.466552 1.041657 -0.637829 14 H 14 1.4430 1.100 -1.118728 1.187762 1.006439 15 H 15 1.4430 1.100 0.454614 -0.651271 1.747509 16 H 16 1.4430 1.100 1.238464 0.835030 1.227995 17 Br 17 2.0945 1.100 -1.972982 -0.891209 -0.079489 18 Cl 18 1.9735 1.100 1.053880 3.511330 -0.230614 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000253 0.000019 0.000239 Rot= 1.000000 0.000008 -0.000043 0.000012 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8157603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 797 286. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-13 for 895 869. Error on total polarization charges = 0.03175 SCF Done: E(RB3LYP) = -3231.81774545 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.61241575D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.43D-02 8.96D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.84D-03 9.12D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.57D-05 1.35D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.30D-07 8.34D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 8.35D-10 3.03D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.11D-12 1.17D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.98D-15 6.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 302 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109811 -0.000102803 0.000259573 2 6 -0.000250046 -0.000187886 0.000201911 3 6 -0.000025198 0.000093798 -0.000036771 4 6 -0.000274065 -0.000092553 -0.000138837 5 1 -0.000055005 -0.000028517 -0.000031006 6 1 -0.000009161 0.000013987 -0.000030744 7 1 -0.000024071 -0.000019432 0.000026383 8 1 0.000025464 0.000027297 0.000013753 9 1 0.000000197 0.000018305 -0.000037973 10 1 -0.000046285 -0.000029918 0.000004004 11 1 -0.000018733 -0.000025833 0.000044416 12 6 -0.000158616 -0.000101442 0.000374242 13 1 -0.000014732 0.000012290 0.000045177 14 1 -0.000019951 -0.000029999 0.000042856 15 1 -0.000001172 -0.000003471 0.000026789 16 1 -0.000005006 -0.000007803 0.000011751 17 35 0.000240548 -0.001072538 -0.000471675 18 17 0.000745642 0.001536519 -0.000303849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001536519 RMS 0.000303721 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 8.57684 # 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 0.672364 -0.034647 0.874293 2 6 0 1.529677 -0.807132 -0.124289 3 6 0 2.829950 -1.319258 0.495730 4 6 0 3.734053 -2.032229 -0.508236 5 1 0 4.025753 -1.358926 -1.318976 6 1 0 4.647258 -2.398015 -0.033109 7 1 0 3.224300 -2.889460 -0.956841 8 1 0 2.589493 -1.998401 1.320958 9 1 0 3.371470 -0.477292 0.940610 10 1 0 1.762300 -0.153718 -0.972799 11 1 0 0.961556 -1.651492 -0.527721 12 6 0 -0.608767 0.532911 0.312828 13 1 0 -0.468210 1.043254 -0.632779 14 1 0 -1.121195 1.184445 1.011682 15 1 0 0.454427 -0.651735 1.750691 16 1 0 1.237878 0.834209 1.229449 17 35 0 -1.972616 -0.892824 -0.080196 18 17 0 1.056409 3.516507 -0.231643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526069 0.000000 3 C 2.539432 1.528858 0.000000 4 C 3.908409 2.550991 1.527638 0.000000 5 H 4.220115 2.821729 2.173633 1.093492 0.000000 6 H 4.712608 3.501220 2.178531 1.092470 1.766191 7 H 4.244454 2.810869 2.175088 1.093590 1.765220 8 H 2.780508 2.151992 1.095470 2.158034 3.072625 9 H 2.735966 2.152907 1.095476 2.156026 2.512189 10 H 2.147996 1.095916 2.157530 2.762686 2.587583 11 H 2.159506 1.094743 2.156091 2.798585 3.178204 12 C 1.509524 2.561197 3.910084 5.110203 5.265037 13 H 2.175786 2.770206 4.211039 5.208946 5.141696 14 H 2.172996 3.504844 4.705983 6.019184 6.196110 15 H 1.093786 2.166993 2.768324 4.214791 4.762074 16 H 1.095833 2.147499 2.776770 4.179343 4.367672 17 Br 2.939973 3.503619 4.855737 5.835027 6.142659 18 Cl 3.739155 4.350789 5.201840 6.167233 5.811123 6 7 8 9 10 6 H 0.000000 7 H 1.766241 0.000000 8 H 2.495513 2.526922 0.000000 9 H 2.502986 3.072544 1.752120 0.000000 10 H 3.773973 3.101932 3.057519 2.520964 0.000000 11 H 3.792933 2.614712 2.487597 3.056538 1.755736 12 C 6.027919 5.293117 4.201515 4.154144 2.783209 13 H 6.194349 5.404247 4.734797 4.419362 2.554120 14 H 6.870274 6.273365 4.898506 4.790664 3.747451 15 H 4.879679 4.473292 2.560603 3.032458 3.062017 16 H 4.864689 4.753046 3.139891 2.521047 2.470002 17 Br 6.789003 5.635868 4.898814 5.456553 3.910577 18 Cl 6.922080 6.801623 5.930862 4.762785 3.810269 11 12 13 14 15 11 H 0.000000 12 C 2.818520 0.000000 13 H 3.052363 1.083688 0.000000 14 H 3.840593 1.084194 1.774987 0.000000 15 H 2.539263 2.145045 3.066786 2.529877 0.000000 16 H 3.056584 2.083524 2.534232 2.394851 1.758840 17 Br 3.063531 2.011783 2.513361 2.496431 3.049724 18 Cl 5.177342 3.459929 2.932977 3.424372 4.654704 16 17 18 16 H 0.000000 17 Br 3.873640 0.000000 18 Cl 3.059811 5.351648 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8474935 0.6381981 0.3812458 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 538.4790440753 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 538.4522174049 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.672364 -0.034647 0.874293 2 C 2 1.9255 1.100 1.529677 -0.807132 -0.124289 3 C 3 1.9255 1.100 2.829950 -1.319258 0.495730 4 C 4 1.9255 1.100 3.734053 -2.032229 -0.508236 5 H 5 1.4430 1.100 4.025753 -1.358926 -1.318976 6 H 6 1.4430 1.100 4.647258 -2.398015 -0.033109 7 H 7 1.4430 1.100 3.224300 -2.889460 -0.956841 8 H 8 1.4430 1.100 2.589493 -1.998401 1.320958 9 H 9 1.4430 1.100 3.371470 -0.477292 0.940610 10 H 10 1.4430 1.100 1.762300 -0.153718 -0.972799 11 H 11 1.4430 1.100 0.961556 -1.651492 -0.527721 12 C 12 1.9255 1.100 -0.608767 0.532911 0.312828 13 H 13 1.4430 1.100 -0.468210 1.043254 -0.632779 14 H 14 1.4430 1.100 -1.121195 1.184445 1.011682 15 H 15 1.4430 1.100 0.454427 -0.651735 1.750691 16 H 16 1.4430 1.100 1.237878 0.834209 1.229449 17 Br 17 2.0945 1.100 -1.972616 -0.892824 -0.080196 18 Cl 18 1.9735 1.100 1.056409 3.516507 -0.231643 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000258 0.000023 0.000239 Rot= 1.000000 0.000010 -0.000043 0.000013 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8127948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 786 73. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-12 for 883 868. Error on total polarization charges = 0.03176 SCF Done: E(RB3LYP) = -3231.81778264 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.61217750D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.43D-02 8.93D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.84D-03 9.15D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.57D-05 1.34D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.25D-07 8.28D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 8.28D-10 3.02D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.10D-12 1.17D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.97D-15 6.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 302 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106999 -0.000096002 0.000250502 2 6 -0.000234998 -0.000166089 0.000192331 3 6 -0.000024951 0.000094337 -0.000036118 4 6 -0.000269318 -0.000093415 -0.000131909 5 1 -0.000053138 -0.000028390 -0.000029323 6 1 -0.000009692 0.000012555 -0.000029567 7 1 -0.000023832 -0.000018419 0.000025854 8 1 0.000023937 0.000026895 0.000012803 9 1 0.000000395 0.000017300 -0.000036622 10 1 -0.000043554 -0.000026788 0.000004566 11 1 -0.000017389 -0.000023179 0.000041315 12 6 -0.000153481 -0.000095949 0.000358277 13 1 -0.000014438 0.000011664 0.000043373 14 1 -0.000019483 -0.000028606 0.000040483 15 1 -0.000001480 -0.000003881 0.000025271 16 1 -0.000005266 -0.000007415 0.000012342 17 35 0.000235808 -0.001029265 -0.000448665 18 17 0.000717881 0.001454648 -0.000294914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001454648 RMS 0.000289632 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 8.66907 # 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 0.671244 -0.035634 0.876899 2 6 0 1.527257 -0.808776 -0.122291 3 6 0 2.829687 -1.318262 0.495325 4 6 0 3.731217 -2.033201 -0.509565 5 1 0 4.019448 -1.361961 -1.323252 6 1 0 4.646415 -2.396601 -0.036449 7 1 0 3.220887 -2.892289 -0.953937 8 1 0 2.592235 -1.995429 1.323044 9 1 0 3.371908 -0.474721 0.936337 10 1 0 1.757072 -0.156631 -0.972554 11 1 0 0.959186 -1.654509 -0.522850 12 6 0 -0.610361 0.531898 0.316542 13 1 0 -0.469898 1.044853 -0.627706 14 1 0 -1.123715 1.181121 1.016922 15 1 0 0.454200 -0.652267 1.753837 16 1 0 1.237225 0.833389 1.231042 17 35 0 -1.972240 -0.894450 -0.080903 18 17 0 1.058963 3.521647 -0.232691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526069 0.000000 3 C 2.539608 1.528839 0.000000 4 C 3.908451 2.550811 1.527645 0.000000 5 H 4.220223 2.821230 2.173630 1.093493 0.000000 6 H 4.712786 3.501100 2.178554 1.092468 1.766191 7 H 4.244187 2.810880 2.175077 1.093588 1.765219 8 H 2.780296 2.152049 1.095471 2.158046 3.072638 9 H 2.736771 2.152910 1.095471 2.156060 2.512418 10 H 2.148055 1.095927 2.157443 2.762811 2.587306 11 H 2.159389 1.094722 2.156042 2.797810 3.176701 12 C 1.509504 2.561131 3.910113 5.109940 5.264101 13 H 2.175660 2.771285 4.211031 5.209390 5.141086 14 H 2.173011 3.505018 4.706205 6.019335 6.196435 15 H 1.093785 2.166980 2.769538 4.215307 4.762682 16 H 1.095879 2.147634 2.776115 4.179360 4.368609 17 Br 2.939891 3.500791 4.854911 5.831804 6.136964 18 Cl 3.746434 4.357069 5.204824 6.170408 5.814071 6 7 8 9 10 6 H 0.000000 7 H 1.766244 0.000000 8 H 2.495759 2.526698 0.000000 9 H 2.502859 3.072552 1.752137 0.000000 10 H 3.773866 3.102729 3.057523 2.520465 0.000000 11 H 3.792485 2.614045 2.488051 3.056526 1.755703 12 C 6.027802 5.293169 4.202029 4.154021 2.782190 13 H 6.194341 5.406424 4.735547 4.417558 2.553798 14 H 6.870523 6.273159 4.898210 4.791549 3.747870 15 H 4.880829 4.472617 2.561418 3.035268 3.062081 16 H 4.864355 4.752865 3.137949 2.520888 2.471076 17 Br 6.787122 5.632240 4.900781 5.456269 3.904765 18 Cl 6.923437 6.806812 5.933747 4.763119 3.816344 11 12 13 14 15 11 H 0.000000 12 C 2.819296 0.000000 13 H 3.056114 1.083724 0.000000 14 H 3.840595 1.084231 1.775063 0.000000 15 H 2.538268 2.145076 3.066908 2.528670 0.000000 16 H 3.056644 2.083453 2.532574 2.395997 1.758868 17 Br 3.060436 2.011752 2.513349 2.496640 3.051645 18 Cl 5.185242 3.467982 2.937339 3.435648 4.661930 16 17 18 16 H 0.000000 17 Br 3.873924 0.000000 18 Cl 3.066109 5.358464 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8465656 0.6375686 0.3809080 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 538.3344277210 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 538.3076177296 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.671244 -0.035634 0.876899 2 C 2 1.9255 1.100 1.527257 -0.808776 -0.122291 3 C 3 1.9255 1.100 2.829687 -1.318262 0.495325 4 C 4 1.9255 1.100 3.731217 -2.033201 -0.509565 5 H 5 1.4430 1.100 4.019448 -1.361961 -1.323252 6 H 6 1.4430 1.100 4.646415 -2.396601 -0.036449 7 H 7 1.4430 1.100 3.220887 -2.892289 -0.953937 8 H 8 1.4430 1.100 2.592235 -1.995429 1.323044 9 H 9 1.4430 1.100 3.371908 -0.474721 0.936337 10 H 10 1.4430 1.100 1.757072 -0.156631 -0.972554 11 H 11 1.4430 1.100 0.959186 -1.654509 -0.522850 12 C 12 1.9255 1.100 -0.610361 0.531898 0.316542 13 H 13 1.4430 1.100 -0.469898 1.044853 -0.627706 14 H 14 1.4430 1.100 -1.123715 1.181121 1.016922 15 H 15 1.4430 1.100 0.454200 -0.652267 1.753837 16 H 16 1.4430 1.100 1.237225 0.833389 1.231042 17 Br 17 2.0945 1.100 -1.972240 -0.894450 -0.080903 18 Cl 18 1.9735 1.100 1.058963 3.521647 -0.232691 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000263 0.000027 0.000240 Rot= 1.000000 0.000012 -0.000044 0.000014 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8108208. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 399. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 867 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 399. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-12 for 882 867. Error on total polarization charges = 0.03176 SCF Done: E(RB3LYP) = -3231.81781808 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.61194033D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.43D-02 8.91D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.84D-03 9.15D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.57D-05 1.34D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.21D-07 8.20D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 8.21D-10 3.05D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.09D-12 1.18D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.96D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 302 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104092 -0.000089428 0.000241505 2 6 -0.000220630 -0.000145463 0.000182763 3 6 -0.000024887 0.000094419 -0.000035421 4 6 -0.000263920 -0.000093593 -0.000124959 5 1 -0.000051205 -0.000028128 -0.000027621 6 1 -0.000010153 0.000011193 -0.000028347 7 1 -0.000023499 -0.000017368 0.000025246 8 1 0.000022420 0.000026398 0.000011860 9 1 0.000000541 0.000016293 -0.000035225 10 1 -0.000040924 -0.000023754 0.000005038 11 1 -0.000016135 -0.000020665 0.000038313 12 6 -0.000148546 -0.000090738 0.000342914 13 1 -0.000013983 0.000011136 0.000041578 14 1 -0.000019052 -0.000027745 0.000038460 15 1 -0.000001731 -0.000004244 0.000023809 16 1 -0.000005487 -0.000007013 0.000012832 17 35 0.000230686 -0.000986098 -0.000426105 18 17 0.000690596 0.001374797 -0.000286641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374797 RMS 0.000275845 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 8.76130 # 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 0.670101 -0.036601 0.879537 2 6 0 1.524871 -0.810283 -0.120299 3 6 0 2.829410 -1.317219 0.494909 4 6 0 3.728303 -2.034221 -0.510883 5 1 0 4.013087 -1.365104 -1.327529 6 1 0 4.645468 -2.395286 -0.039797 7 1 0 3.217345 -2.895134 -0.950975 8 1 0 2.594915 -1.992372 1.325112 9 1 0 3.372384 -0.472148 0.932037 10 1 0 1.751920 -0.159314 -0.972220 11 1 0 0.956873 -1.657334 -0.518109 12 6 0 -0.611981 0.530890 0.320279 13 1 0 -0.471622 1.046467 -0.622597 14 1 0 -1.126295 1.177770 1.022177 15 1 0 0.453937 -0.652869 1.756947 16 1 0 1.236505 0.832572 1.232771 17 35 0 -1.971854 -0.896085 -0.081607 18 17 0 1.061543 3.526746 -0.233763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526069 0.000000 3 C 2.539790 1.528818 0.000000 4 C 3.908497 2.550625 1.527651 0.000000 5 H 4.220380 2.820717 2.173629 1.093494 0.000000 6 H 4.712972 3.500976 2.178578 1.092465 1.766192 7 H 4.243870 2.810888 2.175062 1.093586 1.765217 8 H 2.780015 2.152101 1.095471 2.158054 3.072650 9 H 2.737661 2.152916 1.095466 2.156100 2.512669 10 H 2.148114 1.095938 2.157359 2.763005 2.587093 11 H 2.159266 1.094701 2.155987 2.796948 3.175059 12 C 1.509487 2.561053 3.910138 5.109666 5.263204 13 H 2.175541 2.772330 4.211015 5.209845 5.140546 14 H 2.173036 3.505181 4.706441 6.019492 6.196819 15 H 1.093783 2.166964 2.770735 4.215763 4.763278 16 H 1.095924 2.147773 2.775498 4.179460 4.369705 17 Br 2.939803 3.497992 4.854057 5.828501 6.131217 18 Cl 3.753679 4.363183 5.207716 6.173553 5.817055 6 7 8 9 10 6 H 0.000000 7 H 1.766247 0.000000 8 H 2.496013 2.526454 0.000000 9 H 2.502731 3.072561 1.752154 0.000000 10 H 3.773804 3.103648 3.057528 2.519914 0.000000 11 H 3.791976 2.613284 2.488553 3.056515 1.755670 12 C 6.027680 5.293153 4.202466 4.153974 2.781180 13 H 6.194346 5.408561 4.736219 4.415820 2.553484 14 H 6.870790 6.272885 4.897854 4.792543 3.748270 15 H 4.881930 4.471803 2.562136 3.038169 3.062141 16 H 4.864106 4.752712 3.135939 2.520856 2.472140 17 Br 6.785153 5.628480 4.902661 5.456013 3.899040 18 Cl 6.924781 6.811932 5.936496 4.763426 3.822169 11 12 13 14 15 11 H 0.000000 12 C 2.820022 0.000000 13 H 3.059748 1.083761 0.000000 14 H 3.840558 1.084266 1.775139 0.000000 15 H 2.537278 2.145106 3.067024 2.527501 0.000000 16 H 3.056699 2.083400 2.530976 2.397151 1.758894 17 Br 3.057365 2.011722 2.513340 2.496835 3.053506 18 Cl 5.192927 3.476032 2.941695 3.446985 4.669185 16 17 18 16 H 0.000000 17 Br 3.874199 0.000000 18 Cl 3.072443 5.365266 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8456796 0.6369280 0.3805755 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 538.1921826401 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 538.1653891269 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.670101 -0.036601 0.879537 2 C 2 1.9255 1.100 1.524871 -0.810283 -0.120299 3 C 3 1.9255 1.100 2.829410 -1.317219 0.494909 4 C 4 1.9255 1.100 3.728303 -2.034221 -0.510883 5 H 5 1.4430 1.100 4.013087 -1.365104 -1.327529 6 H 6 1.4430 1.100 4.645468 -2.395286 -0.039797 7 H 7 1.4430 1.100 3.217345 -2.895134 -0.950975 8 H 8 1.4430 1.100 2.594915 -1.992372 1.325112 9 H 9 1.4430 1.100 3.372384 -0.472148 0.932037 10 H 10 1.4430 1.100 1.751920 -0.159314 -0.972220 11 H 11 1.4430 1.100 0.956873 -1.657334 -0.518109 12 C 12 1.9255 1.100 -0.611981 0.530890 0.320279 13 H 13 1.4430 1.100 -0.471622 1.046467 -0.622597 14 H 14 1.4430 1.100 -1.126295 1.177770 1.022177 15 H 15 1.4430 1.100 0.453937 -0.652869 1.756947 16 H 16 1.4430 1.100 1.236505 0.832572 1.232771 17 Br 17 2.0945 1.100 -1.971854 -0.896085 -0.081607 18 Cl 18 1.9735 1.100 1.061543 3.526746 -0.233763 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000268 0.000031 0.000241 Rot= 1.000000 0.000014 -0.000044 0.000016 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8098347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 938 713. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 5.10D-12 for 883 866. Error on total polarization charges = 0.03177 SCF Done: E(RB3LYP) = -3231.81785181 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.61170096D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.43D-02 8.88D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.84D-03 9.68D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.57D-05 1.34D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.17D-07 8.13D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 8.15D-10 3.08D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.08D-12 1.18D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.95D-15 5.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 302 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101010 -0.000083266 0.000232535 2 6 -0.000206919 -0.000126170 0.000173220 3 6 -0.000024932 0.000094034 -0.000034683 4 6 -0.000257882 -0.000093088 -0.000118065 5 1 -0.000049211 -0.000027725 -0.000025918 6 1 -0.000010534 0.000009910 -0.000027097 7 1 -0.000023081 -0.000016290 0.000024562 8 1 0.000020928 0.000025809 0.000010932 9 1 0.000000637 0.000015292 -0.000033789 10 1 -0.000038366 -0.000020921 0.000005418 11 1 -0.000014965 -0.000018309 0.000035416 12 6 -0.000143956 -0.000085700 0.000328522 13 1 -0.000013592 0.000010673 0.000039952 14 1 -0.000018620 -0.000027161 0.000036622 15 1 -0.000001903 -0.000004577 0.000022408 16 1 -0.000005842 -0.000006844 0.000013311 17 35 0.000225089 -0.000943776 -0.000404525 18 17 0.000664159 0.001298108 -0.000278822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298108 RMS 0.000262549 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 8.85353 # 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 0.668935 -0.037551 0.882205 2 6 0 1.522521 -0.811650 -0.118319 3 6 0 2.829117 -1.316129 0.494481 4 6 0 3.725316 -2.035283 -0.512188 5 1 0 4.006685 -1.368342 -1.331794 6 1 0 4.644418 -2.394069 -0.043145 7 1 0 3.213681 -2.897984 -0.947967 8 1 0 2.597526 -1.989240 1.327155 9 1 0 3.372892 -0.469580 0.927720 10 1 0 1.746849 -0.161761 -0.971798 11 1 0 0.954619 -1.659963 -0.513512 12 6 0 -0.613631 0.529886 0.324045 13 1 0 -0.473389 1.048108 -0.617440 14 1 0 -1.128940 1.174373 1.027464 15 1 0 0.453639 -0.653550 1.760015 16 1 0 1.235715 0.831752 1.234645 17 35 0 -1.971460 -0.897729 -0.082310 18 17 0 1.064151 3.531803 -0.234859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526069 0.000000 3 C 2.539976 1.528797 0.000000 4 C 3.908546 2.550435 1.527657 0.000000 5 H 4.220588 2.820194 2.173631 1.093495 0.000000 6 H 4.713164 3.500849 2.178603 1.092463 1.766192 7 H 4.243505 2.810895 2.175043 1.093585 1.765215 8 H 2.779664 2.152151 1.095472 2.158058 3.072662 9 H 2.738632 2.152925 1.095460 2.156145 2.512940 10 H 2.148174 1.095949 2.157277 2.763269 2.586946 11 H 2.159134 1.094680 2.155926 2.796003 3.173284 12 C 1.509471 2.560967 3.910158 5.109388 5.262356 13 H 2.175430 2.773351 4.211002 5.210327 5.140097 14 H 2.173066 3.505332 4.706686 6.019653 6.197269 15 H 1.093782 2.166943 2.771909 4.216155 4.763858 16 H 1.095966 2.147915 2.774917 4.179644 4.370960 17 Br 2.939707 3.495226 4.853173 5.825125 6.125430 18 Cl 3.760892 4.369126 5.210517 6.176662 5.820068 6 7 8 9 10 6 H 0.000000 7 H 1.766250 0.000000 8 H 2.496272 2.526191 0.000000 9 H 2.502602 3.072572 1.752172 0.000000 10 H 3.773791 3.104687 3.057534 2.519313 0.000000 11 H 3.791408 2.612434 2.489101 3.056503 1.755637 12 C 6.027555 5.293073 4.202827 4.154001 2.780189 13 H 6.194380 5.410673 4.736819 4.414156 2.553196 14 H 6.871073 6.272541 4.897429 4.793644 3.748662 15 H 4.882972 4.470847 2.562750 3.041151 3.062197 16 H 4.863941 4.752586 3.133860 2.520951 2.473200 17 Br 6.783097 5.624594 4.904449 5.455783 3.893412 18 Cl 6.926112 6.816976 5.939111 4.763711 3.827737 11 12 13 14 15 11 H 0.000000 12 C 2.820700 0.000000 13 H 3.063275 1.083797 0.000000 14 H 3.840480 1.084299 1.775218 0.000000 15 H 2.536291 2.145133 3.067134 2.526359 0.000000 16 H 3.056748 2.083363 2.529440 2.398314 1.758914 17 Br 3.054320 2.011692 2.513337 2.497007 3.055304 18 Cl 5.200392 3.484083 2.946037 3.458407 4.676476 16 17 18 16 H 0.000000 17 Br 3.874461 0.000000 18 Cl 3.078823 5.372053 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8448362 0.6362756 0.3802484 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 538.0523064073 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 538.0255291847 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.668935 -0.037551 0.882205 2 C 2 1.9255 1.100 1.522521 -0.811650 -0.118319 3 C 3 1.9255 1.100 2.829117 -1.316129 0.494481 4 C 4 1.9255 1.100 3.725316 -2.035283 -0.512188 5 H 5 1.4430 1.100 4.006685 -1.368342 -1.331794 6 H 6 1.4430 1.100 4.644418 -2.394069 -0.043145 7 H 7 1.4430 1.100 3.213681 -2.897984 -0.947967 8 H 8 1.4430 1.100 2.597526 -1.989240 1.327155 9 H 9 1.4430 1.100 3.372892 -0.469580 0.927720 10 H 10 1.4430 1.100 1.746849 -0.161761 -0.971798 11 H 11 1.4430 1.100 0.954619 -1.659963 -0.513512 12 C 12 1.9255 1.100 -0.613631 0.529886 0.324045 13 H 13 1.4430 1.100 -0.473389 1.048108 -0.617440 14 H 14 1.4430 1.100 -1.128940 1.174373 1.027464 15 H 15 1.4430 1.100 0.453639 -0.653550 1.760015 16 H 16 1.4430 1.100 1.235715 0.831752 1.234645 17 Br 17 2.0945 1.100 -1.971460 -0.897729 -0.082310 18 Cl 18 1.9735 1.100 1.064151 3.531803 -0.234859 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000272 0.000035 0.000242 Rot= 1.000000 0.000015 -0.000044 0.000017 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8098347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 809 542. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-11 for 891 866. Error on total polarization charges = 0.03177 SCF Done: E(RB3LYP) = -3231.81788393 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.61145658D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.43D-02 8.85D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.84D-03 1.02D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.57D-05 1.34D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.13D-07 8.05D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 8.08D-10 3.10D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.07D-12 1.19D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.93D-15 5.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098081 -0.000077905 0.000223659 2 6 -0.000193907 -0.000108251 0.000163716 3 6 -0.000025095 0.000093196 -0.000033910 4 6 -0.000251242 -0.000091898 -0.000111284 5 1 -0.000047169 -0.000027180 -0.000024233 6 1 -0.000010829 0.000008716 -0.000025825 7 1 -0.000022582 -0.000015199 0.000023800 8 1 0.000019464 0.000025128 0.000010028 9 1 0.000000687 0.000014308 -0.000032317 10 1 -0.000035920 -0.000018200 0.000005744 11 1 -0.000013871 -0.000016116 0.000032608 12 6 -0.000139735 -0.000081251 0.000315316 13 1 -0.000013274 0.000010308 0.000038520 14 1 -0.000018178 -0.000026744 0.000035040 15 1 -0.000002064 -0.000004960 0.000021036 16 1 -0.000005986 -0.000006505 0.000013683 17 35 0.000218866 -0.000902779 -0.000384446 18 17 0.000638915 0.001225331 -0.000271134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225331 RMS 0.000249878 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 8.94575 # 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 0.667747 -0.038487 0.884899 2 6 0 1.520206 -0.812875 -0.116358 3 6 0 2.828805 -1.314999 0.494043 4 6 0 3.722265 -2.036381 -0.513476 5 1 0 4.000259 -1.371661 -1.336033 6 1 0 4.643267 -2.392953 -0.046483 7 1 0 3.209907 -2.900827 -0.944922 8 1 0 2.600057 -1.986045 1.329166 9 1 0 3.373426 -0.467024 0.923400 10 1 0 1.741866 -0.163966 -0.971290 11 1 0 0.952423 -1.662392 -0.509072 12 6 0 -0.615315 0.528882 0.327848 13 1 0 -0.475209 1.049788 -0.612218 14 1 0 -1.131650 1.170913 1.032807 15 1 0 0.453313 -0.654318 1.763036 16 1 0 1.234858 0.830925 1.236660 17 35 0 -1.971057 -0.899381 -0.083012 18 17 0 1.066787 3.536817 -0.235980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526067 0.000000 3 C 2.540162 1.528773 0.000000 4 C 3.908595 2.550241 1.527664 0.000000 5 H 4.220845 2.819665 2.173636 1.093496 0.000000 6 H 4.713358 3.500720 2.178629 1.092461 1.766193 7 H 4.243091 2.810899 2.175020 1.093583 1.765212 8 H 2.779241 2.152195 1.095473 2.158058 3.072673 9 H 2.739676 2.152935 1.095455 2.156196 2.513230 10 H 2.148236 1.095959 2.157200 2.763605 2.586871 11 H 2.158996 1.094660 2.155860 2.794979 3.171387 12 C 1.509457 2.560875 3.910176 5.109109 5.261567 13 H 2.175327 2.774360 4.211002 5.210852 5.139761 14 H 2.173098 3.505473 4.706934 6.019819 6.197788 15 H 1.093780 2.166916 2.773050 4.216474 4.764414 16 H 1.096005 2.148060 2.774371 4.179905 4.372365 17 Br 2.939605 3.492494 4.852258 5.821682 6.119618 18 Cl 3.768076 4.374896 5.213229 6.179733 5.823103 6 7 8 9 10 6 H 0.000000 7 H 1.766253 0.000000 8 H 2.496536 2.525910 0.000000 9 H 2.502473 3.072583 1.752191 0.000000 10 H 3.773828 3.105841 3.057542 2.518666 0.000000 11 H 3.790783 2.611498 2.489692 3.056490 1.755605 12 C 6.027431 5.292936 4.203108 4.154102 2.779227 13 H 6.194459 5.412775 4.737353 4.412576 2.552950 14 H 6.871366 6.272129 4.896923 4.794842 3.749054 15 H 4.883946 4.469749 2.563250 3.044196 3.062247 16 H 4.863856 4.752483 3.131716 2.521165 2.474249 17 Br 6.780957 5.620593 4.906136 5.455575 3.887888 18 Cl 6.927430 6.821937 5.941599 4.763977 3.833041 11 12 13 14 15 11 H 0.000000 12 C 2.821333 0.000000 13 H 3.066707 1.083834 0.000000 14 H 3.840361 1.084331 1.775301 0.000000 15 H 2.535311 2.145156 3.067240 2.525234 0.000000 16 H 3.056793 2.083341 2.527960 2.399481 1.758930 17 Br 3.051303 2.011661 2.513340 2.497154 3.057044 18 Cl 5.207632 3.492140 2.950359 3.469935 4.683805 16 17 18 16 H 0.000000 17 Br 3.874711 0.000000 18 Cl 3.085250 5.378824 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8440357 0.6356107 0.3799263 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 537.9147163294 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 537.8879552250 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.667747 -0.038487 0.884899 2 C 2 1.9255 1.100 1.520206 -0.812875 -0.116358 3 C 3 1.9255 1.100 2.828805 -1.314999 0.494043 4 C 4 1.9255 1.100 3.722265 -2.036381 -0.513476 5 H 5 1.4430 1.100 4.000259 -1.371661 -1.336033 6 H 6 1.4430 1.100 4.643267 -2.392953 -0.046483 7 H 7 1.4430 1.100 3.209907 -2.900827 -0.944922 8 H 8 1.4430 1.100 2.600057 -1.986045 1.329166 9 H 9 1.4430 1.100 3.373426 -0.467024 0.923400 10 H 10 1.4430 1.100 1.741866 -0.163966 -0.971290 11 H 11 1.4430 1.100 0.952423 -1.662392 -0.509072 12 C 12 1.9255 1.100 -0.615315 0.528882 0.327848 13 H 13 1.4430 1.100 -0.475209 1.049788 -0.612218 14 H 14 1.4430 1.100 -1.131650 1.170913 1.032807 15 H 15 1.4430 1.100 0.453313 -0.654318 1.763036 16 H 16 1.4430 1.100 1.234858 0.830925 1.236660 17 Br 17 2.0945 1.100 -1.971057 -0.899381 -0.083012 18 Cl 18 1.9735 1.100 1.066787 3.536817 -0.235980 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000277 0.000039 0.000244 Rot= 1.000000 0.000017 -0.000043 0.000018 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8108208. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 921 181. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-14 for 837 807. Error on total polarization charges = 0.03177 SCF Done: E(RB3LYP) = -3231.81791449 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.61120253D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.43D-02 8.82D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.84D-03 1.04D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.56D-05 1.35D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.09D-07 7.98D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 8.01D-10 3.12D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.07D-12 1.19D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.92D-15 5.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095075 -0.000073255 0.000215044 2 6 -0.000181614 -0.000091757 0.000154276 3 6 -0.000025367 0.000091893 -0.000033166 4 6 -0.000244031 -0.000090035 -0.000104703 5 1 -0.000045077 -0.000026492 -0.000022585 6 1 -0.000011036 0.000007618 -0.000024542 7 1 -0.000022006 -0.000014108 0.000022956 8 1 0.000018030 0.000024354 0.000009149 9 1 0.000000696 0.000013348 -0.000030818 10 1 -0.000033581 -0.000015647 0.000005995 11 1 -0.000012862 -0.000014087 0.000029902 12 6 -0.000135854 -0.000077310 0.000303515 13 1 -0.000013043 0.000010001 0.000037308 14 1 -0.000017308 -0.000025667 0.000033784 15 1 -0.000002151 -0.000005337 0.000019721 16 1 -0.000006076 -0.000006184 0.000013965 17 35 0.000212002 -0.000863394 -0.000366023 18 17 0.000614353 0.001156060 -0.000263779 ------------------------------------------------------------------- Cartesian Forces: Max 0.001156060 RMS 0.000237797 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 9.03798 # 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 0.666539 -0.039414 0.887622 2 6 0 1.517928 -0.813960 -0.114419 3 6 0 2.828472 -1.313831 0.493593 4 6 0 3.719157 -2.037508 -0.514745 5 1 0 3.993828 -1.375042 -1.340234 6 1 0 4.642020 -2.391934 -0.049802 7 1 0 3.206037 -2.903650 -0.941857 8 1 0 2.602502 -1.982800 1.331137 9 1 0 3.373978 -0.464486 0.919088 10 1 0 1.736975 -0.165925 -0.970698 11 1 0 0.950285 -1.664622 -0.504798 12 6 0 -0.617032 0.527877 0.331700 13 1 0 -0.477088 1.051513 -0.606914 14 1 0 -1.134414 1.167389 1.038228 15 1 0 0.452965 -0.655180 1.766012 16 1 0 1.233939 0.830087 1.238815 17 35 0 -1.970648 -0.901040 -0.083714 18 17 0 1.069450 3.541786 -0.237129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526064 0.000000 3 C 2.540345 1.528749 0.000000 4 C 3.908643 2.550047 1.527669 0.000000 5 H 4.221149 2.819134 2.173643 1.093498 0.000000 6 H 4.713551 3.500589 2.178655 1.092459 1.766193 7 H 4.242628 2.810902 2.174993 1.093581 1.765209 8 H 2.778743 2.152236 1.095474 2.158053 3.072683 9 H 2.740785 2.152949 1.095449 2.156252 2.513536 10 H 2.148299 1.095968 2.157128 2.764012 2.586872 11 H 2.158853 1.094641 2.155788 2.793885 3.169379 12 C 1.509444 2.560782 3.910192 5.108836 5.260845 13 H 2.175233 2.775361 4.211020 5.211431 5.139554 14 H 2.173128 3.505604 4.707180 6.019987 6.198379 15 H 1.093779 2.166883 2.774150 4.216716 4.764943 16 H 1.096043 2.148205 2.773856 4.180237 4.373909 17 Br 2.939498 3.489798 4.851313 5.818181 6.113796 18 Cl 3.775234 4.380493 5.215854 6.182761 5.826150 6 7 8 9 10 6 H 0.000000 7 H 1.766256 0.000000 8 H 2.496801 2.525613 0.000000 9 H 2.502345 3.072595 1.752209 0.000000 10 H 3.773918 3.107108 3.057551 2.517977 0.000000 11 H 3.790107 2.610485 2.490324 3.056478 1.755573 12 C 6.027310 5.292749 4.203305 4.154271 2.778300 13 H 6.194591 5.414879 4.737824 4.411081 2.552756 14 H 6.871665 6.271652 4.896328 4.796124 3.749451 15 H 4.884842 4.468510 2.563631 3.047288 3.062292 16 H 4.863843 4.752399 3.129509 2.521490 2.475284 17 Br 6.778739 5.616488 4.907720 5.455384 3.882474 18 Cl 6.928736 6.826807 5.943968 4.764231 3.838077 11 12 13 14 15 11 H 0.000000 12 C 2.821926 0.000000 13 H 3.070050 1.083870 0.000000 14 H 3.840206 1.084362 1.775387 0.000000 15 H 2.534340 2.145173 3.067340 2.524123 0.000000 16 H 3.056831 2.083334 2.526530 2.400646 1.758941 17 Br 3.048315 2.011629 2.513349 2.497286 3.058731 18 Cl 5.214646 3.500205 2.954654 3.481568 4.691178 16 17 18 16 H 0.000000 17 Br 3.874953 0.000000 18 Cl 3.091727 5.385577 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8432778 0.6349329 0.3796092 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 537.7792364767 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 537.7524913275 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.666539 -0.039414 0.887622 2 C 2 1.9255 1.100 1.517928 -0.813960 -0.114419 3 C 3 1.9255 1.100 2.828472 -1.313831 0.493593 4 C 4 1.9255 1.100 3.719157 -2.037508 -0.514745 5 H 5 1.4430 1.100 3.993828 -1.375042 -1.340234 6 H 6 1.4430 1.100 4.642020 -2.391934 -0.049802 7 H 7 1.4430 1.100 3.206037 -2.903650 -0.941857 8 H 8 1.4430 1.100 2.602502 -1.982800 1.331137 9 H 9 1.4430 1.100 3.373978 -0.464486 0.919088 10 H 10 1.4430 1.100 1.736975 -0.165925 -0.970698 11 H 11 1.4430 1.100 0.950285 -1.664622 -0.504798 12 C 12 1.9255 1.100 -0.617032 0.527877 0.331700 13 H 13 1.4430 1.100 -0.477088 1.051513 -0.606914 14 H 14 1.4430 1.100 -1.134414 1.167389 1.038228 15 H 15 1.4430 1.100 0.452965 -0.655180 1.766012 16 H 16 1.4430 1.100 1.233939 0.830087 1.238815 17 Br 17 2.0945 1.100 -1.970648 -0.901040 -0.083714 18 Cl 18 1.9735 1.100 1.069450 3.541786 -0.237129 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000281 0.000043 0.000246 Rot= 1.000000 0.000018 -0.000043 0.000019 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8088492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 775 87. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-14 for 822 804. Error on total polarization charges = 0.03178 SCF Done: E(RB3LYP) = -3231.81794359 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.61093386D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.43D-02 8.79D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.84D-03 1.04D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.56D-05 1.35D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.05D-07 7.93D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 7.93D-10 3.15D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.07D-12 1.19D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.90D-15 5.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091938 -0.000069269 0.000206757 2 6 -0.000170050 -0.000076743 0.000145028 3 6 -0.000025695 0.000090096 -0.000032454 4 6 -0.000236263 -0.000087533 -0.000098428 5 1 -0.000042959 -0.000025668 -0.000020988 6 1 -0.000011157 0.000006613 -0.000023263 7 1 -0.000021361 -0.000013022 0.000022026 8 1 0.000016641 0.000023489 0.000008295 9 1 0.000000665 0.000012415 -0.000029299 10 1 -0.000031363 -0.000013277 0.000006182 11 1 -0.000011937 -0.000012226 0.000027319 12 6 -0.000132101 -0.000073710 0.000292967 13 1 -0.000012859 0.000009736 0.000036284 14 1 -0.000017134 -0.000025668 0.000032898 15 1 -0.000002174 -0.000005708 0.000018480 16 1 -0.000006112 -0.000005922 0.000014186 17 35 0.000204803 -0.000824805 -0.000348672 18 17 0.000590995 0.001091202 -0.000257318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091202 RMS 0.000226354 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 9.13021 # 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 0.665315 -0.040338 0.890368 2 6 0 1.515689 -0.814906 -0.112510 3 6 0 2.828116 -1.312634 0.493131 4 6 0 3.716006 -2.038653 -0.515995 5 1 0 3.987418 -1.378462 -1.344380 6 1 0 4.640682 -2.391011 -0.053091 7 1 0 3.202091 -2.906437 -0.938791 8 1 0 2.604850 -1.979525 1.333056 9 1 0 3.374539 -0.461980 0.914804 10 1 0 1.732183 -0.167633 -0.970025 11 1 0 0.948207 -1.666649 -0.500705 12 6 0 -0.618788 0.526866 0.335619 13 1 0 -0.479043 1.053310 -0.601495 14 1 0 -1.137246 1.163752 1.043774 15 1 0 0.452609 -0.656145 1.768939 16 1 0 1.232959 0.829233 1.241107 17 35 0 -1.970235 -0.902703 -0.084417 18 17 0 1.072140 3.546709 -0.238307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526060 0.000000 3 C 2.540521 1.528725 0.000000 4 C 3.908688 2.549853 1.527674 0.000000 5 H 4.221498 2.818606 2.173652 1.093499 0.000000 6 H 4.713738 3.500460 2.178681 1.092457 1.766194 7 H 4.242120 2.810906 2.174964 1.093579 1.765205 8 H 2.778168 2.152271 1.095475 2.158043 3.072692 9 H 2.741948 2.152964 1.095443 2.156312 2.513856 10 H 2.148366 1.095976 2.157063 2.764492 2.586954 11 H 2.158703 1.094622 2.155713 2.792729 3.167277 12 C 1.509433 2.560696 3.910207 5.108579 5.260210 13 H 2.175150 2.776382 4.211081 5.212100 5.139520 14 H 2.173152 3.505731 4.707419 6.020161 6.199057 15 H 1.093777 2.166841 2.775194 4.216873 4.765436 16 H 1.096080 2.148350 2.773371 4.180634 4.375580 17 Br 2.939388 3.487143 4.850339 5.814635 6.107985 18 Cl 3.782370 4.385915 5.218397 6.185742 5.829198 6 7 8 9 10 6 H 0.000000 7 H 1.766260 0.000000 8 H 2.497065 2.525301 0.000000 9 H 2.502218 3.072608 1.752227 0.000000 10 H 3.774062 3.108480 3.057562 2.517251 0.000000 11 H 3.789384 2.609404 2.490992 3.056466 1.755542 12 C 6.027199 5.292523 4.203418 4.154508 2.777427 13 H 6.194811 5.417021 4.738246 4.409690 2.552653 14 H 6.871965 6.271112 4.895627 4.797483 3.749880 15 H 4.885644 4.467132 2.563879 3.050398 3.062332 16 H 4.863897 4.752332 3.127245 2.521918 2.476302 17 Br 6.776450 5.612295 4.909194 5.455208 3.877181 18 Cl 6.930031 6.831578 5.946230 4.764483 3.842838 11 12 13 14 15 11 H 0.000000 12 C 2.822484 0.000000 13 H 3.073333 1.083907 0.000000 14 H 3.840013 1.084392 1.775483 0.000000 15 H 2.533382 2.145184 3.067437 2.523000 0.000000 16 H 3.056864 2.083339 2.525142 2.401815 1.758949 17 Br 3.045359 2.011593 2.513367 2.497383 3.060375 18 Cl 5.221428 3.508288 2.958904 3.493366 4.698600 16 17 18 16 H 0.000000 17 Br 3.875186 0.000000 18 Cl 3.098258 5.392309 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8425619 0.6342412 0.3792968 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 537.6457181205 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 537.6189888045 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.665315 -0.040338 0.890368 2 C 2 1.9255 1.100 1.515689 -0.814906 -0.112510 3 C 3 1.9255 1.100 2.828116 -1.312634 0.493131 4 C 4 1.9255 1.100 3.716006 -2.038653 -0.515995 5 H 5 1.4430 1.100 3.987418 -1.378462 -1.344380 6 H 6 1.4430 1.100 4.640682 -2.391011 -0.053091 7 H 7 1.4430 1.100 3.202091 -2.906437 -0.938791 8 H 8 1.4430 1.100 2.604850 -1.979525 1.333056 9 H 9 1.4430 1.100 3.374539 -0.461980 0.914804 10 H 10 1.4430 1.100 1.732183 -0.167633 -0.970025 11 H 11 1.4430 1.100 0.948207 -1.666649 -0.500705 12 C 12 1.9255 1.100 -0.618788 0.526866 0.335619 13 H 13 1.4430 1.100 -0.479043 1.053310 -0.601495 14 H 14 1.4430 1.100 -1.137246 1.163752 1.043774 15 H 15 1.4430 1.100 0.452609 -0.656145 1.768939 16 H 16 1.4430 1.100 1.232959 0.829233 1.241107 17 Br 17 2.0945 1.100 -1.970235 -0.902703 -0.084417 18 Cl 18 1.9735 1.100 1.072140 3.546709 -0.238307 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000284 0.000047 0.000249 Rot= 1.000000 0.000019 -0.000043 0.000020 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8088492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 812 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 8. Iteration 1 A^-1*A deviation from orthogonality is 8.39D-14 for 824 806. Error on total polarization charges = 0.03178 SCF Done: E(RB3LYP) = -3231.81797132 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.61064256D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.43D-02 8.76D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.84D-03 1.02D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.55D-05 1.35D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.00D-07 7.91D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 7.85D-10 3.17D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.07D-12 1.19D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.89D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088807 -0.000066201 0.000199084 2 6 -0.000159315 -0.000062948 0.000135968 3 6 -0.000026132 0.000087904 -0.000031865 4 6 -0.000228055 -0.000084386 -0.000092560 5 1 -0.000040818 -0.000024703 -0.000019478 6 1 -0.000011191 0.000005711 -0.000021997 7 1 -0.000020668 -0.000011964 0.000021004 8 1 0.000015292 0.000022534 0.000007474 9 1 0.000000611 0.000011520 -0.000027763 10 1 -0.000029274 -0.000011066 0.000006315 11 1 -0.000011099 -0.000010523 0.000024851 12 6 -0.000129201 -0.000070454 0.000285022 13 1 -0.000012862 0.000009583 0.000035666 14 1 -0.000016422 -0.000025605 0.000031942 15 1 -0.000002100 -0.000006115 0.000017323 16 1 -0.000006288 -0.000006052 0.000014386 17 35 0.000197040 -0.000788544 -0.000333389 18 17 0.000569291 0.001031309 -0.000251984 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031309 RMS 0.000215797 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 9.22243 # 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 0.664075 -0.041273 0.893142 2 6 0 1.513491 -0.815712 -0.110639 3 6 0 2.827736 -1.311413 0.492658 4 6 0 3.712828 -2.039804 -0.517223 5 1 0 3.981057 -1.381892 -1.348454 6 1 0 4.639261 -2.390180 -0.056339 7 1 0 3.198090 -2.909167 -0.935748 8 1 0 2.607090 -1.976243 1.334908 9 1 0 3.375101 -0.459518 0.910568 10 1 0 1.727500 -0.169079 -0.969270 11 1 0 0.946190 -1.668468 -0.496817 12 6 0 -0.620586 0.525844 0.339624 13 1 0 -0.481086 1.055193 -0.595932 14 1 0 -1.140139 1.159988 1.049478 15 1 0 0.452248 -0.657239 1.771812 16 1 0 1.231922 0.828342 1.243550 17 35 0 -1.969820 -0.904369 -0.085122 18 17 0 1.074856 3.551586 -0.239519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526054 0.000000 3 C 2.540684 1.528701 0.000000 4 C 3.908728 2.549665 1.527678 0.000000 5 H 4.221894 2.818089 2.173664 1.093499 0.000000 6 H 4.713914 3.500334 2.178706 1.092455 1.766194 7 H 4.241567 2.810913 2.174930 1.093577 1.765201 8 H 2.777513 2.152301 1.095476 2.158029 3.072698 9 H 2.743155 2.152982 1.095438 2.156375 2.514188 10 H 2.148438 1.095983 2.157007 2.765047 2.587125 11 H 2.158550 1.094603 2.155635 2.791522 3.165096 12 C 1.509422 2.560624 3.910224 5.108347 5.259675 13 H 2.175080 2.777433 4.211194 5.212880 5.139688 14 H 2.173167 3.505855 4.707643 6.020341 6.199830 15 H 1.093776 2.166789 2.776170 4.216936 4.765887 16 H 1.096114 2.148493 2.772907 4.181086 4.377369 17 Br 2.939275 3.484533 4.849336 5.811059 6.102211 18 Cl 3.789498 4.391161 5.220865 6.188671 5.832233 6 7 8 9 10 6 H 0.000000 7 H 1.766262 0.000000 8 H 2.497325 2.524977 0.000000 9 H 2.502093 3.072621 1.752244 0.000000 10 H 3.774267 3.109958 3.057574 2.516493 0.000000 11 H 3.788623 2.608265 2.491693 3.056453 1.755512 12 C 6.027103 5.292273 4.203442 4.154808 2.776621 13 H 6.195136 5.419221 4.738627 4.408409 2.552660 14 H 6.872262 6.270516 4.894808 4.798905 3.750349 15 H 4.886338 4.465614 2.563981 3.053507 3.062368 16 H 4.864006 4.752276 3.124921 2.522435 2.477300 17 Br 6.774099 5.608036 4.910551 5.455041 3.872020 18 Cl 6.931315 6.836240 5.948399 4.764743 3.847314 11 12 13 14 15 11 H 0.000000 12 C 2.823016 0.000000 13 H 3.076567 1.083945 0.000000 14 H 3.839786 1.084421 1.775587 0.000000 15 H 2.532437 2.145185 3.067531 2.521860 0.000000 16 H 3.056890 2.083356 2.523797 2.402983 1.758949 17 Br 3.042442 2.011554 2.513391 2.497450 3.061975 18 Cl 5.227974 3.516396 2.963100 3.505347 4.706092 16 17 18 16 H 0.000000 17 Br 3.875410 0.000000 18 Cl 3.104870 5.399020 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8418873 0.6335347 0.3789886 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 537.5138785970 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 537.4871650256 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.664075 -0.041273 0.893142 2 C 2 1.9255 1.100 1.513491 -0.815712 -0.110639 3 C 3 1.9255 1.100 2.827736 -1.311413 0.492658 4 C 4 1.9255 1.100 3.712828 -2.039804 -0.517223 5 H 5 1.4430 1.100 3.981057 -1.381892 -1.348454 6 H 6 1.4430 1.100 4.639261 -2.390180 -0.056339 7 H 7 1.4430 1.100 3.198090 -2.909167 -0.935748 8 H 8 1.4430 1.100 2.607090 -1.976243 1.334908 9 H 9 1.4430 1.100 3.375101 -0.459518 0.910568 10 H 10 1.4430 1.100 1.727500 -0.169079 -0.969270 11 H 11 1.4430 1.100 0.946190 -1.668468 -0.496817 12 C 12 1.9255 1.100 -0.620586 0.525844 0.339624 13 H 13 1.4430 1.100 -0.481086 1.055193 -0.595932 14 H 14 1.4430 1.100 -1.140139 1.159988 1.049478 15 H 15 1.4430 1.100 0.452248 -0.657239 1.771812 16 H 16 1.4430 1.100 1.231922 0.828342 1.243550 17 Br 17 2.0945 1.100 -1.969820 -0.904369 -0.085122 18 Cl 18 1.9735 1.100 1.074856 3.551586 -0.239519 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000287 0.000049 0.000253 Rot= 1.000000 0.000019 -0.000043 0.000020 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8078643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1549 288. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 4.04D-14 for 828 805. Error on total polarization charges = 0.03179 SCF Done: E(RB3LYP) = -3231.81799781 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.61031966D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.43D-02 8.73D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.84D-03 1.01D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.55D-05 1.35D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 3.96D-07 7.89D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 7.77D-10 3.19D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.07D-12 1.20D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.87D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085992 -0.000064563 0.000192329 2 6 -0.000149392 -0.000050470 0.000127235 3 6 -0.000026680 0.000085339 -0.000031430 4 6 -0.000219543 -0.000080579 -0.000087243 5 1 -0.000038677 -0.000023598 -0.000018076 6 1 -0.000011143 0.000004920 -0.000020766 7 1 -0.000019944 -0.000010941 0.000019887 8 1 0.000013984 0.000021489 0.000006688 9 1 0.000000536 0.000010668 -0.000026206 10 1 -0.000027314 -0.000008962 0.000006436 11 1 -0.000010333 -0.000008957 0.000022458 12 6 -0.000126680 -0.000068114 0.000279044 13 1 -0.000012947 0.000009467 0.000035345 14 1 -0.000015633 -0.000025039 0.000031005 15 1 -0.000002029 -0.000006658 0.000016220 16 1 -0.000006279 -0.000005992 0.000014682 17 35 0.000188771 -0.000754235 -0.000319965 18 17 0.000549296 0.000976224 -0.000247645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976224 RMS 0.000206078 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 9.31466 # 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 0.662817 -0.042231 0.895949 2 6 0 1.511334 -0.816379 -0.108809 3 6 0 2.827328 -1.310178 0.492172 4 6 0 3.709633 -2.040947 -0.518435 5 1 0 3.974767 -1.385300 -1.352446 6 1 0 4.637765 -2.389432 -0.059544 7 1 0 3.194053 -2.911821 -0.932756 8 1 0 2.609216 -1.972976 1.336682 9 1 0 3.375654 -0.457110 0.906401 10 1 0 1.722926 -0.170254 -0.968427 11 1 0 0.944234 -1.670077 -0.493146 12 6 0 -0.622424 0.524807 0.343723 13 1 0 -0.483208 1.057148 -0.590219 14 1 0 -1.143081 1.156117 1.055336 15 1 0 0.451880 -0.658485 1.774630 16 1 0 1.230828 0.827396 1.246161 17 35 0 -1.969405 -0.906034 -0.085830 18 17 0 1.077598 3.556414 -0.240768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526049 0.000000 3 C 2.540833 1.528678 0.000000 4 C 3.908764 2.549486 1.527682 0.000000 5 H 4.222337 2.817590 2.173678 1.093500 0.000000 6 H 4.714078 3.500213 2.178729 1.092452 1.766194 7 H 4.240975 2.810927 2.174895 1.093574 1.765197 8 H 2.776777 2.152325 1.095478 2.158008 3.072703 9 H 2.744398 2.153001 1.095432 2.156441 2.514530 10 H 2.148515 1.095990 2.156961 2.765680 2.587392 11 H 2.158393 1.094585 2.155556 2.790271 3.162851 12 C 1.509413 2.560564 3.910242 5.108143 5.259246 13 H 2.175018 2.778499 4.211348 5.213757 5.140048 14 H 2.173179 3.505979 4.707856 6.020532 6.200692 15 H 1.093775 2.166728 2.777077 4.216906 4.766298 16 H 1.096145 2.148633 2.772460 4.181587 4.379268 17 Br 2.939156 3.481969 4.848306 5.807465 6.096491 18 Cl 3.796632 4.396233 5.223263 6.191539 5.835234 6 7 8 9 10 6 H 0.000000 7 H 1.766265 0.000000 8 H 2.497578 2.524642 0.000000 9 H 2.501967 3.072634 1.752261 0.000000 10 H 3.774533 3.111539 3.057588 2.515705 0.000000 11 H 3.787829 2.607081 2.492425 3.056439 1.755484 12 C 6.027022 5.292004 4.203377 4.155165 2.775881 13 H 6.195554 5.421466 4.738954 4.407229 2.552760 14 H 6.872557 6.269877 4.893885 4.800380 3.750849 15 H 4.886921 4.463964 2.563939 3.056604 3.062399 16 H 4.864162 4.752229 3.122536 2.523029 2.478279 17 Br 6.771695 5.603728 4.911789 5.454880 3.866997 18 Cl 6.932583 6.840782 5.950492 4.765022 3.851492 11 12 13 14 15 11 H 0.000000 12 C 2.823523 0.000000 13 H 3.079735 1.083982 0.000000 14 H 3.839538 1.084448 1.775691 0.000000 15 H 2.531508 2.145181 3.067621 2.520727 0.000000 16 H 3.056909 2.083385 2.522498 2.404145 1.758943 17 Br 3.039566 2.011512 2.513418 2.497506 3.063529 18 Cl 5.234280 3.524535 2.967249 3.517488 4.713675 16 17 18 16 H 0.000000 17 Br 3.875625 0.000000 18 Cl 3.111588 5.405708 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8412533 0.6328124 0.3786845 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 537.3834557156 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 537.3567578165 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.662817 -0.042231 0.895949 2 C 2 1.9255 1.100 1.511334 -0.816379 -0.108809 3 C 3 1.9255 1.100 2.827328 -1.310178 0.492172 4 C 4 1.9255 1.100 3.709633 -2.040947 -0.518435 5 H 5 1.4430 1.100 3.974767 -1.385300 -1.352446 6 H 6 1.4430 1.100 4.637765 -2.389432 -0.059544 7 H 7 1.4430 1.100 3.194053 -2.911821 -0.932756 8 H 8 1.4430 1.100 2.609216 -1.972976 1.336682 9 H 9 1.4430 1.100 3.375654 -0.457110 0.906401 10 H 10 1.4430 1.100 1.722926 -0.170254 -0.968427 11 H 11 1.4430 1.100 0.944234 -1.670077 -0.493146 12 C 12 1.9255 1.100 -0.622424 0.524807 0.343723 13 H 13 1.4430 1.100 -0.483208 1.057148 -0.590219 14 H 14 1.4430 1.100 -1.143081 1.156117 1.055336 15 H 15 1.4430 1.100 0.451880 -0.658485 1.774630 16 H 16 1.4430 1.100 1.230828 0.827396 1.246161 17 Br 17 2.0945 1.100 -1.969405 -0.906034 -0.085830 18 Cl 18 1.9735 1.100 1.077598 3.556414 -0.240768 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000289 0.000052 0.000257 Rot= 1.000000 0.000018 -0.000043 0.000021 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8127948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 640. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 942 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 426. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-13 for 826 807. Error on total polarization charges = 0.03179 SCF Done: E(RB3LYP) = -3231.81802314 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.60994795D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.43D-02 8.70D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.85D-03 9.92D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.55D-05 1.35D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 3.92D-07 7.82D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 7.68D-10 3.19D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.07D-12 1.21D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.85D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083457 -0.000063694 0.000186426 2 6 -0.000140257 -0.000039209 0.000119233 3 6 -0.000027303 0.000082362 -0.000030948 4 6 -0.000210891 -0.000076092 -0.000082578 5 1 -0.000036572 -0.000022354 -0.000016779 6 1 -0.000011028 0.000004243 -0.000019608 7 1 -0.000019204 -0.000009939 0.000018675 8 1 0.000012732 0.000020354 0.000005943 9 1 0.000000451 0.000009851 -0.000024630 10 1 -0.000025483 -0.000006985 0.000006578 11 1 -0.000009643 -0.000007522 0.000020187 12 6 -0.000124800 -0.000067067 0.000274438 13 1 -0.000012955 0.000009215 0.000035013 14 1 -0.000014897 -0.000023956 0.000029990 15 1 -0.000002017 -0.000007252 0.000015185 16 1 -0.000006275 -0.000006047 0.000015055 17 35 0.000180032 -0.000720781 -0.000307354 18 17 0.000531566 0.000924876 -0.000244827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924876 RMS 0.000197029 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 9.40689 # 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 0.661540 -0.043224 0.898797 2 6 0 1.509217 -0.816911 -0.107016 3 6 0 2.826892 -1.308937 0.491675 4 6 0 3.706435 -2.042064 -0.519635 5 1 0 3.968570 -1.388648 -1.356342 6 1 0 4.636203 -2.388755 -0.062705 7 1 0 3.190003 -2.914374 -0.929846 8 1 0 2.611220 -1.969754 1.338364 9 1 0 3.376190 -0.454773 0.902328 10 1 0 1.718469 -0.171147 -0.967486 11 1 0 0.942340 -1.671474 -0.489705 12 6 0 -0.624306 0.523744 0.347928 13 1 0 -0.485404 1.059156 -0.584348 14 1 0 -1.146066 1.152150 1.061343 15 1 0 0.451503 -0.659904 1.777395 16 1 0 1.229673 0.826381 1.248957 17 35 0 -1.968994 -0.907695 -0.086539 18 17 0 1.080372 3.561192 -0.242060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526044 0.000000 3 C 2.540969 1.528656 0.000000 4 C 3.908798 2.549318 1.527685 0.000000 5 H 4.222827 2.817111 2.173696 1.093501 0.000000 6 H 4.714228 3.500099 2.178750 1.092450 1.766194 7 H 4.240350 2.810951 2.174857 1.093572 1.765193 8 H 2.775966 2.152343 1.095479 2.157982 3.072706 9 H 2.745670 2.153022 1.095426 2.156509 2.514881 10 H 2.148599 1.095995 2.156924 2.766390 2.587755 11 H 2.158236 1.094567 2.155476 2.788988 3.160557 12 C 1.509407 2.560518 3.910262 5.107970 5.258925 13 H 2.174958 2.779566 4.211532 5.214717 5.140585 14 H 2.173196 3.506108 4.708064 6.020736 6.201642 15 H 1.093775 2.166660 2.777911 4.216787 4.766669 16 H 1.096175 2.148771 2.772033 4.182134 4.381267 17 Br 2.939032 3.479457 4.847252 5.803866 6.090845 18 Cl 3.803786 4.401128 5.225596 6.194331 5.838170 6 7 8 9 10 6 H 0.000000 7 H 1.766268 0.000000 8 H 2.497821 2.524297 0.000000 9 H 2.501841 3.072647 1.752277 0.000000 10 H 3.774862 3.113218 3.057603 2.514893 0.000000 11 H 3.787010 2.605862 2.493184 3.056426 1.755458 12 C 6.026958 5.291722 4.203228 4.155577 2.775208 13 H 6.196052 5.423738 4.739219 4.406143 2.552939 14 H 6.872854 6.269206 4.892875 4.801904 3.751376 15 H 4.887392 4.462194 2.563754 3.059675 3.062427 16 H 4.864360 4.752192 3.120102 2.523696 2.479234 17 Br 6.769249 5.599392 4.912910 5.454722 3.862118 18 Cl 6.933828 6.845184 5.952529 4.765331 3.855355 11 12 13 14 15 11 H 0.000000 12 C 2.824002 0.000000 13 H 3.082816 1.084019 0.000000 14 H 3.839276 1.084476 1.775787 0.000000 15 H 2.530600 2.145172 3.067701 2.519622 0.000000 16 H 3.056924 2.083430 2.521246 2.405299 1.758931 17 Br 3.036736 2.011459 2.513436 2.497560 3.065038 18 Cl 5.240340 3.532718 2.971363 3.529783 4.721369 16 17 18 16 H 0.000000 17 Br 3.875828 0.000000 18 Cl 3.118431 5.412372 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8406606 0.6320726 0.3783841 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 537.2543773919 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 537.2276951217 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.661540 -0.043224 0.898797 2 C 2 1.9255 1.100 1.509217 -0.816911 -0.107016 3 C 3 1.9255 1.100 2.826892 -1.308937 0.491675 4 C 4 1.9255 1.100 3.706435 -2.042064 -0.519635 5 H 5 1.4430 1.100 3.968570 -1.388648 -1.356342 6 H 6 1.4430 1.100 4.636203 -2.388755 -0.062705 7 H 7 1.4430 1.100 3.190003 -2.914374 -0.929846 8 H 8 1.4430 1.100 2.611220 -1.969754 1.338364 9 H 9 1.4430 1.100 3.376190 -0.454773 0.902328 10 H 10 1.4430 1.100 1.718469 -0.171147 -0.967486 11 H 11 1.4430 1.100 0.942340 -1.671474 -0.489705 12 C 12 1.9255 1.100 -0.624306 0.523744 0.347928 13 H 13 1.4430 1.100 -0.485404 1.059156 -0.584348 14 H 14 1.4430 1.100 -1.146066 1.152150 1.061343 15 H 15 1.4430 1.100 0.451503 -0.659904 1.777395 16 H 16 1.4430 1.100 1.229673 0.826381 1.248957 17 Br 17 2.0945 1.100 -1.968994 -0.907695 -0.086539 18 Cl 18 1.9735 1.100 1.080372 3.561192 -0.242060 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000290 0.000055 0.000262 Rot= 1.000000 0.000018 -0.000043 0.000022 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8088492. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1177. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1039 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-13 for 825 805. Error on total polarization charges = 0.03179 SCF Done: E(RB3LYP) = -3231.81804742 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.60950298D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.43D-02 8.67D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.85D-03 9.79D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.55D-05 1.35D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 3.89D-07 7.70D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 7.59D-10 3.16D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.06D-12 1.23D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.83D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081227 -0.000063604 0.000181643 2 6 -0.000131999 -0.000029084 0.000112133 3 6 -0.000028044 0.000079044 -0.000030301 4 6 -0.000202294 -0.000070885 -0.000078560 5 1 -0.000034525 -0.000020960 -0.000015596 6 1 -0.000010859 0.000003681 -0.000018533 7 1 -0.000018475 -0.000008967 0.000017364 8 1 0.000011539 0.000019127 0.000005257 9 1 0.000000358 0.000009082 -0.000023019 10 1 -0.000023792 -0.000005160 0.000006746 11 1 -0.000009033 -0.000006211 0.000018063 12 6 -0.000122908 -0.000065900 0.000270094 13 1 -0.000013013 0.000008906 0.000034844 14 1 -0.000014379 -0.000023785 0.000029377 15 1 -0.000001999 -0.000007890 0.000014258 16 1 -0.000006281 -0.000006170 0.000015462 17 35 0.000169904 -0.000689018 -0.000294966 18 17 0.000517026 0.000877795 -0.000244265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877795 RMS 0.000188761 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 9.49912 # 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 0.660243 -0.044261 0.901690 2 6 0 1.507143 -0.817310 -0.105262 3 6 0 2.826425 -1.307700 0.491173 4 6 0 3.703249 -2.043136 -0.520827 5 1 0 3.962489 -1.391894 -1.360127 6 1 0 4.634585 -2.388138 -0.065822 7 1 0 3.185961 -2.916800 -0.927051 8 1 0 2.613096 -1.966609 1.339942 9 1 0 3.376697 -0.452522 0.898379 10 1 0 1.714134 -0.171758 -0.966444 11 1 0 0.940508 -1.672659 -0.486501 12 6 0 -0.626233 0.522651 0.352243 13 1 0 -0.487681 1.061224 -0.578306 14 1 0 -1.149096 1.148068 1.067518 15 1 0 0.451117 -0.661505 1.780107 16 1 0 1.228459 0.825288 1.251943 17 35 0 -1.968593 -0.909349 -0.087248 18 17 0 1.083185 3.565914 -0.243405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526040 0.000000 3 C 2.541092 1.528635 0.000000 4 C 3.908828 2.549162 1.527687 0.000000 5 H 4.223358 2.816657 2.173716 1.093502 0.000000 6 H 4.714365 3.499993 2.178769 1.092448 1.766194 7 H 4.239697 2.810984 2.174817 1.093569 1.765188 8 H 2.775090 2.152356 1.095481 2.157951 3.072708 9 H 2.746964 2.153045 1.095421 2.156580 2.515238 10 H 2.148689 1.096000 2.156896 2.767166 2.588207 11 H 2.158078 1.094550 2.155395 2.787682 3.158231 12 C 1.509405 2.560489 3.910287 5.107830 5.258713 13 H 2.174905 2.780644 4.211756 5.215769 5.141307 14 H 2.173213 3.506241 4.708263 6.020952 6.202674 15 H 1.093774 2.166584 2.778671 4.216582 4.766998 16 H 1.096203 2.148906 2.771625 4.182721 4.383346 17 Br 2.938904 3.477001 4.846180 5.800280 6.085294 18 Cl 3.810969 4.405846 5.227868 6.197027 5.841003 6 7 8 9 10 6 H 0.000000 7 H 1.766270 0.000000 8 H 2.498055 2.523945 0.000000 9 H 2.501715 3.072661 1.752291 0.000000 10 H 3.775247 3.114977 3.057620 2.514062 0.000000 11 H 3.786171 2.604618 2.493964 3.056411 1.755433 12 C 6.026914 5.291432 4.203002 4.156042 2.774610 13 H 6.196640 5.426044 4.739437 4.405161 2.553211 14 H 6.873149 6.268507 4.891780 4.803467 3.751936 15 H 4.887753 4.460319 2.563435 3.062702 3.062451 16 H 4.864598 4.752163 3.117635 2.524427 2.480165 17 Br 6.766775 5.595048 4.913914 5.454566 3.857396 18 Cl 6.935036 6.849425 5.954530 4.765679 3.858895 11 12 13 14 15 11 H 0.000000 12 C 2.824457 0.000000 13 H 3.085816 1.084056 0.000000 14 H 3.838999 1.084504 1.775879 0.000000 15 H 2.529714 2.145159 3.067776 2.518535 0.000000 16 H 3.056933 2.083491 2.520042 2.406443 1.758912 17 Br 3.033960 2.011395 2.513443 2.497604 3.066503 18 Cl 5.246150 3.540954 2.975442 3.542256 4.729184 16 17 18 16 H 0.000000 17 Br 3.876022 0.000000 18 Cl 3.125412 5.419014 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8401100 0.6313129 0.3780872 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 537.1263554112 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 537.0996887606 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.660243 -0.044261 0.901690 2 C 2 1.9255 1.100 1.507143 -0.817310 -0.105262 3 C 3 1.9255 1.100 2.826425 -1.307700 0.491173 4 C 4 1.9255 1.100 3.703249 -2.043136 -0.520827 5 H 5 1.4430 1.100 3.962489 -1.391894 -1.360127 6 H 6 1.4430 1.100 4.634585 -2.388138 -0.065822 7 H 7 1.4430 1.100 3.185961 -2.916800 -0.927051 8 H 8 1.4430 1.100 2.613096 -1.966609 1.339942 9 H 9 1.4430 1.100 3.376697 -0.452522 0.898379 10 H 10 1.4430 1.100 1.714134 -0.171758 -0.966444 11 H 11 1.4430 1.100 0.940508 -1.672659 -0.486501 12 C 12 1.9255 1.100 -0.626233 0.522651 0.352243 13 H 13 1.4430 1.100 -0.487681 1.061224 -0.578306 14 H 14 1.4430 1.100 -1.149096 1.148068 1.067518 15 H 15 1.4430 1.100 0.451117 -0.661505 1.780107 16 H 16 1.4430 1.100 1.228459 0.825288 1.251943 17 Br 17 2.0945 1.100 -1.968593 -0.909349 -0.087248 18 Cl 18 1.9735 1.100 1.083185 3.565914 -0.243405 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000291 0.000057 0.000266 Rot= 1.000000 0.000017 -0.000043 0.000022 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8078643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1347 266. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1527. Iteration 1 A^-1*A deviation from orthogonality is 7.53D-13 for 825 806. Error on total polarization charges = 0.03180 SCF Done: E(RB3LYP) = -3231.81807075 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.60896022D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.43D-02 8.64D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.85D-03 9.69D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.56D-05 1.36D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 3.86D-07 7.77D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 7.48D-10 3.08D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.06D-12 1.24D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.82D-15 5.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079419 -0.000064164 0.000177637 2 6 -0.000124567 -0.000020053 0.000105754 3 6 -0.000028927 0.000075451 -0.000029502 4 6 -0.000193813 -0.000064999 -0.000075169 5 1 -0.000032545 -0.000019433 -0.000014533 6 1 -0.000010647 0.000003227 -0.000017545 7 1 -0.000017773 -0.000008025 0.000015971 8 1 0.000010398 0.000017826 0.000004627 9 1 0.000000258 0.000008362 -0.000021388 10 1 -0.000022236 -0.000003464 0.000006934 11 1 -0.000008497 -0.000005021 0.000016095 12 6 -0.000120624 -0.000064670 0.000266402 13 1 -0.000013111 0.000008581 0.000034840 14 1 -0.000013891 -0.000023755 0.000028882 15 1 -0.000001984 -0.000008522 0.000013406 16 1 -0.000006332 -0.000006354 0.000015879 17 35 0.000158444 -0.000659425 -0.000283179 18 17 0.000505266 0.000834438 -0.000245112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834438 RMS 0.000181234 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 9.59134 # 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 0.658926 -0.045349 0.904629 2 6 0 1.505109 -0.817584 -0.103544 3 6 0 2.825926 -1.306478 0.490669 4 6 0 3.700083 -2.044146 -0.522016 5 1 0 3.956537 -1.394998 -1.363791 6 1 0 4.632920 -2.387571 -0.068899 7 1 0 3.181944 -2.919077 -0.924402 8 1 0 2.614840 -1.963568 1.341409 9 1 0 3.377168 -0.450369 0.894580 10 1 0 1.709925 -0.172090 -0.965294 11 1 0 0.938734 -1.673636 -0.483538 12 6 0 -0.628201 0.521528 0.356669 13 1 0 -0.490034 1.063346 -0.572092 14 1 0 -1.152165 1.143869 1.073860 15 1 0 0.450714 -0.663299 1.782768 16 1 0 1.227187 0.824105 1.255127 17 35 0 -1.968207 -0.910994 -0.087956 18 17 0 1.086044 3.570577 -0.244809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526036 0.000000 3 C 2.541201 1.528615 0.000000 4 C 3.908855 2.549017 1.527690 0.000000 5 H 4.223923 2.816226 2.173739 1.093503 0.000000 6 H 4.714488 3.499895 2.178785 1.092446 1.766194 7 H 4.239020 2.811024 2.174776 1.093567 1.765184 8 H 2.774156 2.152364 1.095483 2.157915 3.072707 9 H 2.748269 2.153068 1.095415 2.156651 2.515598 10 H 2.148784 1.096004 2.156878 2.768000 2.588739 11 H 2.157920 1.094533 2.155314 2.786362 3.155887 12 C 1.509405 2.560474 3.910314 5.107721 5.258601 13 H 2.174860 2.781731 4.212020 5.216905 5.142201 14 H 2.173229 3.506377 4.708451 6.021176 6.203775 15 H 1.093774 2.166500 2.779358 4.216298 4.767286 16 H 1.096230 2.149039 2.771235 4.183338 4.385487 17 Br 2.938774 3.474606 4.845093 5.796719 6.079852 18 Cl 3.818188 4.410389 5.230085 6.199610 5.843696 6 7 8 9 10 6 H 0.000000 7 H 1.766272 0.000000 8 H 2.498278 2.523590 0.000000 9 H 2.501591 3.072675 1.752304 0.000000 10 H 3.775683 3.116801 3.057636 2.513219 0.000000 11 H 3.785319 2.603359 2.494759 3.056396 1.755410 12 C 6.026886 5.291135 4.202705 4.156551 2.774081 13 H 6.197313 5.428373 4.739613 4.404283 2.553571 14 H 6.873439 6.267781 4.890610 4.805059 3.752526 15 H 4.888009 4.458354 2.562994 3.065673 3.062473 16 H 4.864866 4.752140 3.115147 2.525212 2.481070 17 Br 6.764282 5.590714 4.914805 5.454410 3.852837 18 Cl 6.936195 6.853485 5.956515 4.766075 3.862109 11 12 13 14 15 11 H 0.000000 12 C 2.824885 0.000000 13 H 3.088736 1.084092 0.000000 14 H 3.838708 1.084531 1.775967 0.000000 15 H 2.528851 2.145140 3.067845 2.517463 0.000000 16 H 3.056938 2.083565 2.518891 2.407576 1.758887 17 Br 3.031239 2.011324 2.513444 2.497639 3.067920 18 Cl 5.251710 3.549242 2.979487 3.554909 4.737132 16 17 18 16 H 0.000000 17 Br 3.876207 0.000000 18 Cl 3.132545 5.425636 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8396023 0.6305319 0.3777933 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.9990728241 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.9724217975 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.658926 -0.045349 0.904629 2 C 2 1.9255 1.100 1.505109 -0.817584 -0.103544 3 C 3 1.9255 1.100 2.825926 -1.306478 0.490669 4 C 4 1.9255 1.100 3.700083 -2.044146 -0.522016 5 H 5 1.4430 1.100 3.956537 -1.394998 -1.363791 6 H 6 1.4430 1.100 4.632920 -2.387571 -0.068899 7 H 7 1.4430 1.100 3.181944 -2.919077 -0.924402 8 H 8 1.4430 1.100 2.614840 -1.963568 1.341409 9 H 9 1.4430 1.100 3.377168 -0.450369 0.894580 10 H 10 1.4430 1.100 1.709925 -0.172090 -0.965294 11 H 11 1.4430 1.100 0.938734 -1.673636 -0.483538 12 C 12 1.9255 1.100 -0.628201 0.521528 0.356669 13 H 13 1.4430 1.100 -0.490034 1.063346 -0.572092 14 H 14 1.4430 1.100 -1.152165 1.143869 1.073860 15 H 15 1.4430 1.100 0.450714 -0.663299 1.782768 16 H 16 1.4430 1.100 1.227187 0.824105 1.255127 17 Br 17 2.0945 1.100 -1.968207 -0.910994 -0.087956 18 Cl 18 1.9735 1.100 1.086044 3.570577 -0.244809 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000291 0.000059 0.000271 Rot= 1.000000 0.000017 -0.000043 0.000024 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8127948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 941 710. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 959. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-12 for 838 808. Error on total polarization charges = 0.03180 SCF Done: E(RB3LYP) = -3231.81809323 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.60829802D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.43D-02 8.61D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.85D-03 9.60D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.57D-05 1.36D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 3.84D-07 7.85D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 7.38D-10 3.14D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.05D-12 1.26D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.81D-15 5.67D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077810 -0.000065132 0.000174155 2 6 -0.000117786 -0.000012020 0.000100044 3 6 -0.000029870 0.000071606 -0.000028559 4 6 -0.000185456 -0.000058553 -0.000072388 5 1 -0.000030638 -0.000017798 -0.000013573 6 1 -0.000010400 0.000002872 -0.000016650 7 1 -0.000017091 -0.000007109 0.000014510 8 1 0.000009314 0.000016467 0.000004046 9 1 0.000000152 0.000007684 -0.000019747 10 1 -0.000020794 -0.000001913 0.000007141 11 1 -0.000008018 -0.000003934 0.000014272 12 6 -0.000118445 -0.000063701 0.000263152 13 1 -0.000013172 0.000008219 0.000034878 14 1 -0.000013384 -0.000023745 0.000028407 15 1 -0.000002005 -0.000009143 0.000012608 16 1 -0.000006424 -0.000006610 0.000016329 17 35 0.000146288 -0.000631324 -0.000271925 18 17 0.000495538 0.000794135 -0.000246700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794135 RMS 0.000174295 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 9.68357 # 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 0.657587 -0.046494 0.907617 2 6 0 1.503115 -0.817737 -0.101858 3 6 0 2.825393 -1.305278 0.490167 4 6 0 3.696948 -2.045078 -0.523207 5 1 0 3.950727 -1.397925 -1.367327 6 1 0 4.631216 -2.387040 -0.071941 7 1 0 3.177965 -2.921184 -0.921928 8 1 0 2.616448 -1.960658 1.342756 9 1 0 3.377594 -0.448327 0.890954 10 1 0 1.705842 -0.172147 -0.964032 11 1 0 0.937015 -1.674410 -0.480815 12 6 0 -0.630205 0.520372 0.361206 13 1 0 -0.492457 1.065517 -0.565709 14 1 0 -1.155267 1.139553 1.080366 15 1 0 0.450290 -0.665290 1.785376 16 1 0 1.225858 0.822824 1.258514 17 35 0 -1.967838 -0.912626 -0.088660 18 17 0 1.088953 3.575179 -0.246275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526032 0.000000 3 C 2.541296 1.528597 0.000000 4 C 3.908876 2.548883 1.527691 0.000000 5 H 4.224513 2.815819 2.173763 1.093503 0.000000 6 H 4.714596 3.499803 2.178800 1.092445 1.766193 7 H 4.238323 2.811072 2.174734 1.093564 1.765180 8 H 2.773176 2.152367 1.095485 2.157875 3.072705 9 H 2.749579 2.153093 1.095410 2.156723 2.515959 10 H 2.148883 1.096007 2.156868 2.768881 2.589341 11 H 2.157762 1.094516 2.155234 2.785035 3.153538 12 C 1.509407 2.560473 3.910344 5.107639 5.258577 13 H 2.174824 2.782825 4.212324 5.218114 5.143250 14 H 2.173244 3.506513 4.708629 6.021404 6.204931 15 H 1.093775 2.166410 2.779976 4.215941 4.767531 16 H 1.096254 2.149168 2.770863 4.183978 4.387673 17 Br 2.938641 3.472275 4.843994 5.793193 6.074530 18 Cl 3.825448 4.414759 5.232249 6.202065 5.846218 6 7 8 9 10 6 H 0.000000 7 H 1.766274 0.000000 8 H 2.498491 2.523233 0.000000 9 H 2.501468 3.072688 1.752317 0.000000 10 H 3.776161 3.118674 3.057654 2.512370 0.000000 11 H 3.784459 2.602091 2.495564 3.056379 1.755388 12 C 6.026874 5.290831 4.202345 4.157098 2.773618 13 H 6.198062 5.430715 4.739753 4.403508 2.554014 14 H 6.873722 6.267030 4.889375 4.806669 3.753140 15 H 4.888168 4.456317 2.562446 3.068579 3.062491 16 H 4.865161 4.752119 3.112652 2.526043 2.481947 17 Br 6.761782 5.586406 4.915588 5.454252 3.848443 18 Cl 6.937295 6.857347 5.958502 4.766525 3.864994 11 12 13 14 15 11 H 0.000000 12 C 2.825287 0.000000 13 H 3.091569 1.084127 0.000000 14 H 3.838401 1.084558 1.776052 0.000000 15 H 2.528013 2.145117 3.067910 2.516409 0.000000 16 H 3.056938 2.083653 2.517796 2.408695 1.758856 17 Br 3.028577 2.011250 2.513439 2.497666 3.069289 18 Cl 5.257022 3.557581 2.983504 3.567740 4.745216 16 17 18 16 H 0.000000 17 Br 3.876386 0.000000 18 Cl 3.139839 5.432238 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8391379 0.6297285 0.3775023 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.8723413764 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.8457059870 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.657587 -0.046494 0.907617 2 C 2 1.9255 1.100 1.503115 -0.817737 -0.101858 3 C 3 1.9255 1.100 2.825393 -1.305278 0.490167 4 C 4 1.9255 1.100 3.696948 -2.045078 -0.523207 5 H 5 1.4430 1.100 3.950727 -1.397925 -1.367327 6 H 6 1.4430 1.100 4.631216 -2.387040 -0.071941 7 H 7 1.4430 1.100 3.177965 -2.921184 -0.921928 8 H 8 1.4430 1.100 2.616448 -1.960658 1.342756 9 H 9 1.4430 1.100 3.377594 -0.448327 0.890954 10 H 10 1.4430 1.100 1.705842 -0.172147 -0.964032 11 H 11 1.4430 1.100 0.937015 -1.674410 -0.480815 12 C 12 1.9255 1.100 -0.630205 0.520372 0.361206 13 H 13 1.4430 1.100 -0.492457 1.065517 -0.565709 14 H 14 1.4430 1.100 -1.155267 1.139553 1.080366 15 H 15 1.4430 1.100 0.450290 -0.665290 1.785376 16 H 16 1.4430 1.100 1.225858 0.822824 1.258514 17 Br 17 2.0945 1.100 -1.967838 -0.912626 -0.088660 18 Cl 18 1.9735 1.100 1.088953 3.575179 -0.246275 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000290 0.000062 0.000276 Rot= 1.000000 0.000017 -0.000044 0.000025 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8137827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 914 246. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-11 for 828 808. Error on total polarization charges = 0.03180 SCF Done: E(RB3LYP) = -3231.81811491 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.60749544D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.43D-02 8.59D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.85D-03 9.53D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.58D-05 1.36D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 3.82D-07 7.95D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 7.28D-10 3.21D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.04D-12 1.27D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.80D-15 5.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076309 -0.000066316 0.000171024 2 6 -0.000111547 -0.000004943 0.000094919 3 6 -0.000030826 0.000067561 -0.000027496 4 6 -0.000177215 -0.000051652 -0.000070185 5 1 -0.000028804 -0.000016082 -0.000012705 6 1 -0.000010124 0.000002604 -0.000015846 7 1 -0.000016423 -0.000006218 0.000012999 8 1 0.000008289 0.000015067 0.000003504 9 1 0.000000042 0.000007038 -0.000018105 10 1 -0.000019451 -0.000000504 0.000007359 11 1 -0.000007584 -0.000002939 0.000012588 12 6 -0.000116168 -0.000062897 0.000260051 13 1 -0.000013214 0.000007811 0.000034938 14 1 -0.000012899 -0.000023761 0.000027950 15 1 -0.000002039 -0.000009726 0.000011858 16 1 -0.000005979 -0.000006374 0.000016275 17 35 0.000133713 -0.000604463 -0.000261138 18 17 0.000486537 0.000755793 -0.000247991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755793 RMS 0.000167728 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 9.77579 # 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 0.656236 -0.047686 0.910651 2 6 0 1.501157 -0.817783 -0.100200 3 6 0 2.824823 -1.304110 0.489671 4 6 0 3.693846 -2.045920 -0.524410 5 1 0 3.945061 -1.400647 -1.370734 6 1 0 4.629478 -2.386535 -0.074958 7 1 0 3.174034 -2.923107 -0.919649 8 1 0 2.617922 -1.957898 1.343979 9 1 0 3.377968 -0.446402 0.887513 10 1 0 1.701880 -0.171952 -0.962666 11 1 0 0.935343 -1.674996 -0.478315 12 6 0 -0.632244 0.519182 0.365854 13 1 0 -0.494955 1.067734 -0.559156 14 1 0 -1.158401 1.135117 1.087038 15 1 0 0.449868 -0.667445 1.787951 16 1 0 1.224491 0.821470 1.262053 17 35 0 -1.967491 -0.914246 -0.089361 18 17 0 1.091913 3.579716 -0.247800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526028 0.000000 3 C 2.541377 1.528579 0.000000 4 C 3.908889 2.548757 1.527692 0.000000 5 H 4.225114 2.815432 2.173789 1.093504 0.000000 6 H 4.714689 3.499716 2.178813 1.092443 1.766193 7 H 4.237611 2.811121 2.174692 1.093562 1.765176 8 H 2.772164 2.152367 1.095487 2.157832 3.072702 9 H 2.750879 2.153119 1.095404 2.156795 2.516318 10 H 2.148983 1.096008 2.156865 2.769794 2.589995 11 H 2.157606 1.094500 2.155155 2.783712 3.151204 12 C 1.509412 2.560485 3.910376 5.107580 5.258631 13 H 2.174795 2.783932 4.212672 5.219397 5.144444 14 H 2.173256 3.506651 4.708795 6.021633 6.206131 15 H 1.093775 2.166316 2.780519 4.215519 4.767730 16 H 1.096280 2.149285 2.770510 4.184625 4.389860 17 Br 2.938519 3.470006 4.842887 5.789706 6.069331 18 Cl 3.832736 4.418966 5.234366 6.204381 5.848542 6 7 8 9 10 6 H 0.000000 7 H 1.766276 0.000000 8 H 2.498694 2.522876 0.000000 9 H 2.501348 3.072702 1.752328 0.000000 10 H 3.776670 3.120568 3.057671 2.511525 0.000000 11 H 3.783599 2.600826 2.496370 3.056362 1.755368 12 C 6.026875 5.290522 4.201932 4.157677 2.773223 13 H 6.198890 5.433070 4.739871 4.402839 2.554550 14 H 6.873995 6.266256 4.888085 4.808290 3.753787 15 H 4.888235 4.454233 2.561803 3.071387 3.062506 16 H 4.865472 4.752094 3.110184 2.526903 2.482773 17 Br 6.759278 5.582130 4.916267 5.454090 3.844209 18 Cl 6.938327 6.860999 5.960506 4.767033 3.867570 11 12 13 14 15 11 H 0.000000 12 C 2.825662 0.000000 13 H 3.094326 1.084159 0.000000 14 H 3.838075 1.084584 1.776134 0.000000 15 H 2.527213 2.145090 3.067971 2.515360 0.000000 16 H 3.056931 2.083750 2.516733 2.409809 1.758828 17 Br 3.025966 2.011174 2.513427 2.497685 3.070641 18 Cl 5.262095 3.565972 2.987498 3.580750 4.753407 16 17 18 16 H 0.000000 17 Br 3.876568 0.000000 18 Cl 3.147246 5.438818 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8387169 0.6289025 0.3772142 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.7460019868 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.7193822381 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.656236 -0.047686 0.910651 2 C 2 1.9255 1.100 1.501157 -0.817783 -0.100200 3 C 3 1.9255 1.100 2.824823 -1.304110 0.489671 4 C 4 1.9255 1.100 3.693846 -2.045920 -0.524410 5 H 5 1.4430 1.100 3.945061 -1.400647 -1.370734 6 H 6 1.4430 1.100 4.629478 -2.386535 -0.074958 7 H 7 1.4430 1.100 3.174034 -2.923107 -0.919649 8 H 8 1.4430 1.100 2.617922 -1.957898 1.343979 9 H 9 1.4430 1.100 3.377968 -0.446402 0.887513 10 H 10 1.4430 1.100 1.701880 -0.171952 -0.962666 11 H 11 1.4430 1.100 0.935343 -1.674996 -0.478315 12 C 12 1.9255 1.100 -0.632244 0.519182 0.365854 13 H 13 1.4430 1.100 -0.494955 1.067734 -0.559156 14 H 14 1.4430 1.100 -1.158401 1.135117 1.087038 15 H 15 1.4430 1.100 0.449868 -0.667445 1.787951 16 H 16 1.4430 1.100 1.224491 0.821470 1.262053 17 Br 17 2.0945 1.100 -1.967491 -0.914246 -0.089361 18 Cl 18 1.9735 1.100 1.091913 3.579716 -0.247800 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000289 0.000064 0.000281 Rot= 1.000000 0.000016 -0.000045 0.000026 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8147712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 462. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 773 276. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1147. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-09 for 829 809. Iteration 2 A*A^-1 deviation from unit magnitude is 2.22D-15 for 283. Iteration 2 A*A^-1 deviation from orthogonality is 3.74D-15 for 945 367. Iteration 2 A^-1*A deviation from unit magnitude is 2.33D-15 for 1090. Iteration 2 A^-1*A deviation from orthogonality is 1.08D-15 for 963 212. Error on total polarization charges = 0.03181 SCF Done: E(RB3LYP) = -3231.81813583 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.60653530D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.43D-02 8.56D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.85D-03 9.47D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.60D-05 1.36D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 3.81D-07 8.06D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 7.19D-10 3.30D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.03D-12 1.29D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.78D-15 5.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074214 -0.000066457 0.000167385 2 6 -0.000105845 0.000000970 0.000090063 3 6 -0.000031742 0.000063356 -0.000026471 4 6 -0.000168999 -0.000044489 -0.000068518 5 1 -0.000027032 -0.000014325 -0.000011911 6 1 -0.000009823 0.000002411 -0.000015123 7 1 -0.000015751 -0.000005349 0.000011457 8 1 0.000007330 0.000013661 0.000002986 9 1 -0.000000082 0.000006426 -0.000016505 10 1 -0.000018210 0.000000652 0.000007495 11 1 -0.000007218 -0.000002069 0.000011120 12 6 -0.000113878 -0.000062075 0.000256739 13 1 -0.000013041 0.000007712 0.000034633 14 1 -0.000012404 -0.000023774 0.000027474 15 1 -0.000001930 -0.000010035 0.000011208 16 1 -0.000005935 -0.000006639 0.000016620 17 35 0.000121514 -0.000578710 -0.000250333 18 17 0.000477259 0.000718733 -0.000248320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718733 RMS 0.000161345 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 9.86802 # 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 0.654871 -0.048930 0.913731 2 6 0 1.499230 -0.817729 -0.098569 3 6 0 2.824218 -1.302977 0.489179 4 6 0 3.690782 -2.046661 -0.525633 5 1 0 3.939540 -1.403142 -1.374016 6 1 0 4.627713 -2.386044 -0.077962 7 1 0 3.170156 -2.924837 -0.917587 8 1 0 2.619265 -1.955304 1.345076 9 1 0 3.378286 -0.444597 0.884265 10 1 0 1.698032 -0.171520 -0.961198 11 1 0 0.933708 -1.675403 -0.476026 12 6 0 -0.634310 0.517964 0.370606 13 1 0 -0.497513 1.069999 -0.552441 14 1 0 -1.161561 1.130566 1.093863 15 1 0 0.449436 -0.669767 1.790487 16 1 0 1.223089 0.820028 1.265766 17 35 0 -1.967164 -0.915852 -0.090057 18 17 0 1.094922 3.584186 -0.249384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526023 0.000000 3 C 2.541445 1.528563 0.000000 4 C 3.908894 2.548638 1.527692 0.000000 5 H 4.225722 2.815064 2.173815 1.093504 0.000000 6 H 4.714767 3.499634 2.178825 1.092441 1.766192 7 H 4.236889 2.811172 2.174648 1.093559 1.765172 8 H 2.771130 2.152362 1.095489 2.157787 3.072697 9 H 2.752164 2.153146 1.095399 2.156867 2.516674 10 H 2.149086 1.096010 2.156869 2.770727 2.590689 11 H 2.157450 1.094484 2.155076 2.782401 3.148895 12 C 1.509418 2.560507 3.910409 5.107541 5.258751 13 H 2.174775 2.785049 4.213060 5.220738 5.145760 14 H 2.173266 3.506787 4.708949 6.021858 6.207361 15 H 1.093776 2.166216 2.780997 4.215041 4.767887 16 H 1.096306 2.149397 2.770171 4.185275 4.392042 17 Br 2.938403 3.467793 4.841768 5.786261 6.064252 18 Cl 3.840054 4.423016 5.236440 6.206549 5.850649 6 7 8 9 10 6 H 0.000000 7 H 1.766278 0.000000 8 H 2.498887 2.522522 0.000000 9 H 2.501232 3.072714 1.752339 0.000000 10 H 3.777202 3.122468 3.057688 2.510689 0.000000 11 H 3.782742 2.599570 2.497170 3.056343 1.755349 12 C 6.026886 5.290206 4.201475 4.158280 2.772888 13 H 6.199782 5.435424 4.739971 4.402265 2.555165 14 H 6.874257 6.265460 4.886752 4.809914 3.754461 15 H 4.888221 4.452114 2.561084 3.074101 3.062517 16 H 4.865795 4.752064 3.107742 2.527784 2.483567 17 Br 6.756775 5.577892 4.916848 5.453918 3.840127 18 Cl 6.939283 6.864435 5.962539 4.767600 3.869851 11 12 13 14 15 11 H 0.000000 12 C 2.826008 0.000000 13 H 3.097009 1.084191 0.000000 14 H 3.837729 1.084609 1.776217 0.000000 15 H 2.526441 2.145058 3.068030 2.514318 0.000000 16 H 3.056919 2.083863 2.515717 2.410921 1.758795 17 Br 3.023400 2.011103 2.513419 2.497697 3.071964 18 Cl 5.266938 3.574402 2.991460 3.593923 4.761706 16 17 18 16 H 0.000000 17 Br 3.876757 0.000000 18 Cl 3.154786 5.445374 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8383385 0.6280551 0.3769292 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.6200178405 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.5934137247 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.654871 -0.048930 0.913731 2 C 2 1.9255 1.100 1.499230 -0.817729 -0.098569 3 C 3 1.9255 1.100 2.824218 -1.302977 0.489179 4 C 4 1.9255 1.100 3.690782 -2.046661 -0.525633 5 H 5 1.4430 1.100 3.939540 -1.403142 -1.374016 6 H 6 1.4430 1.100 4.627713 -2.386044 -0.077962 7 H 7 1.4430 1.100 3.170156 -2.924837 -0.917587 8 H 8 1.4430 1.100 2.619265 -1.955304 1.345076 9 H 9 1.4430 1.100 3.378286 -0.444597 0.884265 10 H 10 1.4430 1.100 1.698032 -0.171520 -0.961198 11 H 11 1.4430 1.100 0.933708 -1.675403 -0.476026 12 C 12 1.9255 1.100 -0.634310 0.517964 0.370606 13 H 13 1.4430 1.100 -0.497513 1.069999 -0.552441 14 H 14 1.4430 1.100 -1.161561 1.130566 1.093863 15 H 15 1.4430 1.100 0.449436 -0.669767 1.790487 16 H 16 1.4430 1.100 1.223089 0.820028 1.265766 17 Br 17 2.0945 1.100 -1.967164 -0.915852 -0.090057 18 Cl 18 1.9735 1.100 1.094922 3.584186 -0.249384 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000287 0.000067 0.000285 Rot= 1.000000 0.000015 -0.000046 0.000027 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8137827. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1144. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 835 592. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 838 507. Error on total polarization charges = 0.03181 SCF Done: E(RB3LYP) = -3231.81815600 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.60540285D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.43D-02 8.53D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.85D-03 9.43D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.62D-05 1.37D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 3.82D-07 8.17D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 7.10D-10 3.39D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.02D-12 1.30D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.77D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072261 -0.000066936 0.000163846 2 6 -0.000100406 0.000006123 0.000085547 3 6 -0.000032500 0.000059064 -0.000025449 4 6 -0.000160806 -0.000037167 -0.000067333 5 1 -0.000025323 -0.000012555 -0.000011180 6 1 -0.000009500 0.000002279 -0.000014480 7 1 -0.000015074 -0.000004499 0.000009907 8 1 0.000006439 0.000012264 0.000002482 9 1 -0.000000204 0.000005832 -0.000014944 10 1 -0.000017043 0.000001690 0.000007645 11 1 -0.000006863 -0.000001268 0.000009754 12 6 -0.000111082 -0.000060982 0.000252579 13 1 -0.000012518 0.000007815 0.000033924 14 1 -0.000011866 -0.000023661 0.000026859 15 1 -0.000001913 -0.000010370 0.000010534 16 1 -0.000005893 -0.000007110 0.000017217 17 35 0.000110434 -0.000552853 -0.000239724 18 17 0.000466382 0.000682333 -0.000247186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682333 RMS 0.000154933 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 9.96024 # 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 0.653487 -0.050239 0.916867 2 6 0 1.497335 -0.817580 -0.096956 3 6 0 2.823578 -1.301884 0.488693 4 6 0 3.687756 -2.047293 -0.526887 5 1 0 3.934158 -1.405390 -1.377181 6 1 0 4.625925 -2.385558 -0.080971 7 1 0 3.166335 -2.926363 -0.915760 8 1 0 2.620485 -1.952888 1.346042 9 1 0 3.378548 -0.442919 0.881216 10 1 0 1.694296 -0.170848 -0.959617 11 1 0 0.932112 -1.675636 -0.473948 12 6 0 -0.636394 0.516718 0.375450 13 1 0 -0.500098 1.072301 -0.545580 14 1 0 -1.164739 1.125915 1.100818 15 1 0 0.448962 -0.672291 1.792976 16 1 0 1.221648 0.818463 1.269700 17 35 0 -1.966855 -0.917442 -0.090749 18 17 0 1.097972 3.588592 -0.251020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526017 0.000000 3 C 2.541503 1.528546 0.000000 4 C 3.908892 2.548525 1.527692 0.000000 5 H 4.226333 2.814712 2.173842 1.093505 0.000000 6 H 4.714834 3.499555 2.178835 1.092440 1.766191 7 H 4.236155 2.811221 2.174604 1.093557 1.765169 8 H 2.770080 2.152355 1.095491 2.157741 3.072692 9 H 2.753438 2.153173 1.095394 2.156938 2.517025 10 H 2.149190 1.096010 2.156878 2.771676 2.591417 11 H 2.157293 1.094468 2.154997 2.781098 3.146608 12 C 1.509426 2.560531 3.910440 5.107509 5.258913 13 H 2.174766 2.786154 4.213466 5.222101 5.147149 14 H 2.173275 3.506918 4.709095 6.022075 6.208602 15 H 1.093776 2.166111 2.781427 4.214520 4.768010 16 H 1.096331 2.149509 2.769842 4.185926 4.394225 17 Br 2.938286 3.465635 4.840639 5.782855 6.059287 18 Cl 3.847417 4.426915 5.238477 6.208565 5.852525 6 7 8 9 10 6 H 0.000000 7 H 1.766280 0.000000 8 H 2.499072 2.522172 0.000000 9 H 2.501120 3.072727 1.752349 0.000000 10 H 3.777752 3.124370 3.057704 2.509859 0.000000 11 H 3.781888 2.598320 2.497966 3.056323 1.755330 12 C 6.026901 5.289875 4.200984 4.158901 2.772591 13 H 6.200707 5.437746 4.740046 4.401765 2.555818 14 H 6.874508 6.264642 4.885395 4.811540 3.755138 15 H 4.888147 4.449967 2.560310 3.076749 3.062526 16 H 4.866125 4.752028 3.105312 2.528680 2.484348 17 Br 6.754273 5.573692 4.917337 5.453734 3.836190 18 Cl 6.940161 6.867652 5.964616 4.768235 3.871834 11 12 13 14 15 11 H 0.000000 12 C 2.826323 0.000000 13 H 3.099599 1.084226 0.000000 14 H 3.837364 1.084633 1.776302 0.000000 15 H 2.525684 2.145023 3.068088 2.513297 0.000000 16 H 3.056905 2.083999 2.514773 2.412030 1.758753 17 Br 3.020879 2.011040 2.513429 2.497705 3.073222 18 Cl 5.271556 3.582862 2.995381 3.607229 4.770143 16 17 18 16 H 0.000000 17 Br 3.876949 0.000000 18 Cl 3.162514 5.451898 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8380007 0.6271886 0.3766479 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.4945643259 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.4679758137 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.653487 -0.050239 0.916867 2 C 2 1.9255 1.100 1.497335 -0.817580 -0.096956 3 C 3 1.9255 1.100 2.823578 -1.301884 0.488693 4 C 4 1.9255 1.100 3.687756 -2.047293 -0.526887 5 H 5 1.4430 1.100 3.934158 -1.405390 -1.377181 6 H 6 1.4430 1.100 4.625925 -2.385558 -0.080971 7 H 7 1.4430 1.100 3.166335 -2.926363 -0.915760 8 H 8 1.4430 1.100 2.620485 -1.952888 1.346042 9 H 9 1.4430 1.100 3.378548 -0.442919 0.881216 10 H 10 1.4430 1.100 1.694296 -0.170848 -0.959617 11 H 11 1.4430 1.100 0.932112 -1.675636 -0.473948 12 C 12 1.9255 1.100 -0.636394 0.516718 0.375450 13 H 13 1.4430 1.100 -0.500098 1.072301 -0.545580 14 H 14 1.4430 1.100 -1.164739 1.125915 1.100818 15 H 15 1.4430 1.100 0.448962 -0.672291 1.792976 16 H 16 1.4430 1.100 1.221648 0.818463 1.269700 17 Br 17 2.0945 1.100 -1.966855 -0.917442 -0.090749 18 Cl 18 1.9735 1.100 1.097972 3.588592 -0.251020 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000286 0.000069 0.000289 Rot= 1.000000 0.000012 -0.000047 0.000028 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8157603. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 829 452. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 990 235. Error on total polarization charges = 0.03181 SCF Done: E(RB3LYP) = -3231.81817541 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.60408149D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.43D-02 8.50D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.85D-03 9.39D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.63D-05 1.37D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 3.84D-07 8.28D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 7.04D-10 3.48D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.01D-12 1.31D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.75D-15 5.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070558 -0.000068173 0.000160592 2 6 -0.000094944 0.000010715 0.000081431 3 6 -0.000032951 0.000054614 -0.000024318 4 6 -0.000152552 -0.000029770 -0.000066559 5 1 -0.000023674 -0.000010786 -0.000010494 6 1 -0.000009155 0.000002195 -0.000013917 7 1 -0.000014385 -0.000003660 0.000008357 8 1 0.000005616 0.000010867 0.000001991 9 1 -0.000000307 0.000005236 -0.000013400 10 1 -0.000015902 0.000002665 0.000007842 11 1 -0.000006486 -0.000000508 0.000008437 12 6 -0.000107627 -0.000059845 0.000247323 13 1 -0.000012082 0.000007443 0.000033448 14 1 -0.000011279 -0.000023362 0.000026072 15 1 -0.000002028 -0.000010800 0.000009811 16 1 -0.000006164 -0.000007694 0.000017920 17 35 0.000100625 -0.000525818 -0.000229772 18 17 0.000453856 0.000646683 -0.000244764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646683 RMS 0.000148431 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 10.05247 # 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 0.652076 -0.051637 0.920071 2 6 0 1.495476 -0.817336 -0.095356 3 6 0 2.822907 -1.300838 0.488215 4 6 0 3.684773 -2.047804 -0.528185 5 1 0 3.928916 -1.407367 -1.380235 6 1 0 4.624123 -2.385068 -0.084002 7 1 0 3.162576 -2.927674 -0.914189 8 1 0 2.621586 -1.950671 1.346871 9 1 0 3.378758 -0.441376 0.878383 10 1 0 1.690678 -0.169921 -0.957903 11 1 0 0.930564 -1.675689 -0.472095 12 6 0 -0.638487 0.515441 0.380378 13 1 0 -0.502681 1.074619 -0.538589 14 1 0 -1.167925 1.121179 1.107877 15 1 0 0.448412 -0.675063 1.795407 16 1 0 1.220153 0.816739 1.273911 17 35 0 -1.966563 -0.919012 -0.091438 18 17 0 1.101055 3.592932 -0.252707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526011 0.000000 3 C 2.541557 1.528529 0.000000 4 C 3.908885 2.548415 1.527691 0.000000 5 H 4.226948 2.814371 2.173869 1.093506 0.000000 6 H 4.714893 3.499478 2.178845 1.092438 1.766191 7 H 4.235411 2.811269 2.174559 1.093554 1.765165 8 H 2.769017 2.152345 1.095493 2.157693 3.072686 9 H 2.754710 2.153199 1.095389 2.157010 2.517373 10 H 2.149296 1.096010 2.156889 2.772638 2.592171 11 H 2.157134 1.094453 2.154917 2.779800 3.144333 12 C 1.509436 2.560549 3.910466 5.107474 5.259098 13 H 2.174766 2.787218 4.213865 5.223449 5.148561 14 H 2.173285 3.507037 4.709234 6.022278 6.209833 15 H 1.093778 2.166002 2.781828 4.213968 4.768110 16 H 1.096355 2.149627 2.769526 4.186587 4.396423 17 Br 2.938155 3.463533 4.839505 5.779491 6.054433 18 Cl 3.854851 4.430665 5.240489 6.210426 5.854153 6 7 8 9 10 6 H 0.000000 7 H 1.766282 0.000000 8 H 2.499250 2.521824 0.000000 9 H 2.501011 3.072740 1.752359 0.000000 10 H 3.778317 3.126275 3.057719 2.509033 0.000000 11 H 3.781033 2.597073 2.498761 3.056300 1.755312 12 C 6.026911 5.289520 4.200463 4.159538 2.772314 13 H 6.201629 5.439994 4.740083 4.401320 2.556468 14 H 6.874747 6.263800 4.884032 4.813166 3.755795 15 H 4.888031 4.447791 2.559501 3.079361 3.062532 16 H 4.866468 4.751991 3.102885 2.529599 2.485133 17 Br 6.751778 5.569533 4.917739 5.453544 3.832402 18 Cl 6.940962 6.870642 5.966758 4.768955 3.873502 11 12 13 14 15 11 H 0.000000 12 C 2.826602 0.000000 13 H 3.102066 1.084261 0.000000 14 H 3.836982 1.084656 1.776391 0.000000 15 H 2.524933 2.144984 3.068143 2.512315 0.000000 16 H 3.056893 2.084161 2.513924 2.413124 1.758697 17 Br 3.018411 2.010982 2.513455 2.497710 3.074378 18 Cl 5.275942 3.591344 2.999266 3.620638 4.778754 16 17 18 16 H 0.000000 17 Br 3.877134 0.000000 18 Cl 3.170487 5.458381 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8377009 0.6263047 0.3763707 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.3698476065 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.3432746660 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.652076 -0.051637 0.920071 2 C 2 1.9255 1.100 1.495476 -0.817336 -0.095356 3 C 3 1.9255 1.100 2.822907 -1.300838 0.488215 4 C 4 1.9255 1.100 3.684773 -2.047804 -0.528185 5 H 5 1.4430 1.100 3.928916 -1.407367 -1.380235 6 H 6 1.4430 1.100 4.624123 -2.385068 -0.084002 7 H 7 1.4430 1.100 3.162576 -2.927674 -0.914189 8 H 8 1.4430 1.100 2.621586 -1.950671 1.346871 9 H 9 1.4430 1.100 3.378758 -0.441376 0.878383 10 H 10 1.4430 1.100 1.690678 -0.169921 -0.957903 11 H 11 1.4430 1.100 0.930564 -1.675689 -0.472095 12 C 12 1.9255 1.100 -0.638487 0.515441 0.380378 13 H 13 1.4430 1.100 -0.502681 1.074619 -0.538589 14 H 14 1.4430 1.100 -1.167925 1.121179 1.107877 15 H 15 1.4430 1.100 0.448412 -0.675063 1.795407 16 H 16 1.4430 1.100 1.220153 0.816739 1.273911 17 Br 17 2.0945 1.100 -1.966563 -0.919012 -0.091438 18 Cl 18 1.9735 1.100 1.101055 3.592932 -0.252707 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000284 0.000069 0.000293 Rot= 1.000000 0.000009 -0.000049 0.000029 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8147712. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 1.22D-15 for 1317 1089. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1007 232. Error on total polarization charges = 0.03181 SCF Done: E(RB3LYP) = -3231.81819407 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.60255489D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.43D-02 8.48D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.86D-03 9.37D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.64D-05 1.38D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 3.86D-07 8.38D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 6.99D-10 3.56D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.01D-12 1.32D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.73D-15 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069185 -0.000070373 0.000157858 2 6 -0.000089324 0.000014947 0.000077801 3 6 -0.000033041 0.000049985 -0.000022965 4 6 -0.000144183 -0.000022315 -0.000066078 5 1 -0.000022069 -0.000009013 -0.000009843 6 1 -0.000008784 0.000002150 -0.000013421 7 1 -0.000013683 -0.000002833 0.000006809 8 1 0.000004854 0.000009440 0.000001516 9 1 -0.000000377 0.000004632 -0.000011850 10 1 -0.000014767 0.000003623 0.000008117 11 1 -0.000006071 0.000000241 0.000007143 12 6 -0.000103911 -0.000059025 0.000241462 13 1 -0.000011478 0.000006973 0.000032816 14 1 -0.000010656 -0.000022898 0.000025170 15 1 -0.000002272 -0.000011338 0.000009036 16 1 -0.000006315 -0.000007984 0.000018480 17 35 0.000091291 -0.000497776 -0.000220895 18 17 0.000439970 0.000611564 -0.000241155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611564 RMS 0.000141875 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 10.14470 # 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 0.650631 -0.053141 0.923355 2 6 0 1.493658 -0.816998 -0.093759 3 6 0 2.822210 -1.299846 0.487750 4 6 0 3.681839 -2.048183 -0.529534 5 1 0 3.923817 -1.409046 -1.383177 6 1 0 4.622314 -2.384565 -0.087070 7 1 0 3.158885 -2.928754 -0.912899 8 1 0 2.622572 -1.948677 1.347559 9 1 0 3.378919 -0.439981 0.875787 10 1 0 1.687188 -0.168724 -0.956036 11 1 0 0.929072 -1.675558 -0.470474 12 6 0 -0.640582 0.514125 0.385383 13 1 0 -0.505237 1.076933 -0.531477 14 1 0 -1.171112 1.116367 1.115019 15 1 0 0.447766 -0.678108 1.797777 16 1 0 1.218595 0.814835 1.278431 17 35 0 -1.966288 -0.920557 -0.092128 18 17 0 1.104165 3.597205 -0.254438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526005 0.000000 3 C 2.541610 1.528511 0.000000 4 C 3.908875 2.548305 1.527690 0.000000 5 H 4.227566 2.814035 2.173897 1.093506 0.000000 6 H 4.714951 3.499400 2.178854 1.092437 1.766190 7 H 4.234657 2.811314 2.174514 1.093552 1.765162 8 H 2.767952 2.152334 1.095495 2.157644 3.072679 9 H 2.755987 2.153224 1.095384 2.157082 2.517720 10 H 2.149401 1.096009 2.156903 2.773608 2.592943 11 H 2.156971 1.094438 2.154837 2.778500 3.142061 12 C 1.509449 2.560555 3.910486 5.107428 5.259289 13 H 2.174772 2.788216 4.214238 5.224745 5.149951 14 H 2.173299 3.507141 4.709371 6.022464 6.211037 15 H 1.093779 2.165892 2.782214 4.213397 4.768193 16 H 1.096378 2.149755 2.769230 4.187265 4.398640 17 Br 2.938007 3.461496 4.838371 5.776176 6.049691 18 Cl 3.862371 4.434265 5.242483 6.212124 5.855512 6 7 8 9 10 6 H 0.000000 7 H 1.766284 0.000000 8 H 2.499425 2.521478 0.000000 9 H 2.500906 3.072752 1.752368 0.000000 10 H 3.778890 3.128181 3.057732 2.508208 0.000000 11 H 3.780175 2.595825 2.499555 3.056275 1.755294 12 C 6.026913 5.289131 4.199922 4.160193 2.772040 13 H 6.202518 5.442132 4.740071 4.400919 2.557076 14 H 6.874978 6.262933 4.882684 4.814793 3.756409 15 H 4.887893 4.445598 2.558676 3.081953 3.062537 16 H 4.866833 4.751960 3.100473 2.530551 2.485924 17 Br 6.749298 5.565422 4.918065 5.453353 3.828770 18 Cl 6.941682 6.873397 5.968983 4.769778 3.874839 11 12 13 14 15 11 H 0.000000 12 C 2.826838 0.000000 13 H 3.104378 1.084299 0.000000 14 H 3.836587 1.084678 1.776484 0.000000 15 H 2.524188 2.144942 3.068193 2.511387 0.000000 16 H 3.056886 2.084346 2.513177 2.414192 1.758630 17 Br 3.016005 2.010927 2.513496 2.497713 3.075416 18 Cl 5.280090 3.599847 3.003114 3.634124 4.787562 16 17 18 16 H 0.000000 17 Br 3.877306 0.000000 18 Cl 3.178736 5.464815 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8374372 0.6254047 0.3760977 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.2459250414 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.2193676407 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.650631 -0.053141 0.923355 2 C 2 1.9255 1.100 1.493658 -0.816998 -0.093759 3 C 3 1.9255 1.100 2.822210 -1.299846 0.487750 4 C 4 1.9255 1.100 3.681839 -2.048183 -0.529534 5 H 5 1.4430 1.100 3.923817 -1.409046 -1.383177 6 H 6 1.4430 1.100 4.622314 -2.384565 -0.087070 7 H 7 1.4430 1.100 3.158885 -2.928754 -0.912899 8 H 8 1.4430 1.100 2.622572 -1.948677 1.347559 9 H 9 1.4430 1.100 3.378919 -0.439981 0.875787 10 H 10 1.4430 1.100 1.687188 -0.168724 -0.956036 11 H 11 1.4430 1.100 0.929072 -1.675558 -0.470474 12 C 12 1.9255 1.100 -0.640582 0.514125 0.385383 13 H 13 1.4430 1.100 -0.505237 1.076933 -0.531477 14 H 14 1.4430 1.100 -1.171112 1.116367 1.115019 15 H 15 1.4430 1.100 0.447766 -0.678108 1.797777 16 H 16 1.4430 1.100 1.218595 0.814835 1.278431 17 Br 17 2.0945 1.100 -1.966288 -0.920557 -0.092128 18 Cl 18 1.9735 1.100 1.104165 3.597205 -0.254438 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000282 0.000069 0.000297 Rot= 1.000000 0.000004 -0.000049 0.000029 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8118075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 764 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 983 190. Error on total polarization charges = 0.03181 SCF Done: E(RB3LYP) = -3231.81821196 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.60080189D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.42D-02 8.45D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.86D-03 9.35D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.64D-05 1.39D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 3.89D-07 8.45D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 6.96D-10 3.62D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.01D-12 1.33D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.71D-15 5.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067899 -0.000072895 0.000155386 2 6 -0.000083577 0.000018816 0.000074643 3 6 -0.000032816 0.000045176 -0.000021319 4 6 -0.000135670 -0.000014800 -0.000065751 5 1 -0.000020494 -0.000007233 -0.000009207 6 1 -0.000008390 0.000002137 -0.000012971 7 1 -0.000012970 -0.000002013 0.000005266 8 1 0.000004140 0.000007994 0.000001062 9 1 -0.000000418 0.000004015 -0.000010285 10 1 -0.000013636 0.000004525 0.000008446 11 1 -0.000005630 0.000000979 0.000005907 12 6 -0.000099566 -0.000058165 0.000234983 13 1 -0.000010768 0.000006465 0.000032070 14 1 -0.000010032 -0.000022295 0.000024174 15 1 -0.000002558 -0.000011869 0.000008245 16 1 -0.000006317 -0.000008166 0.000018571 17 35 0.000081990 -0.000468982 -0.000213270 18 17 0.000424608 0.000576310 -0.000235951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576310 RMS 0.000135185 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 10.23692 # 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 0.649156 -0.054749 0.926725 2 6 0 1.491882 -0.816571 -0.092155 3 6 0 2.821490 -1.298915 0.487305 4 6 0 3.678957 -2.048419 -0.530944 5 1 0 3.918858 -1.410398 -1.386008 6 1 0 4.620503 -2.384041 -0.090191 7 1 0 3.155266 -2.929590 -0.911910 8 1 0 2.623447 -1.946927 1.348102 9 1 0 3.379034 -0.438744 0.873446 10 1 0 1.683829 -0.167262 -0.954006 11 1 0 0.927637 -1.675244 -0.469078 12 6 0 -0.642675 0.512767 0.390465 13 1 0 -0.507749 1.079230 -0.524251 14 1 0 -1.174297 1.111486 1.122233 15 1 0 0.447031 -0.681414 1.800104 16 1 0 1.216975 0.812764 1.283237 17 35 0 -1.966032 -0.922076 -0.092824 18 17 0 1.107299 3.601406 -0.256207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525999 0.000000 3 C 2.541667 1.528492 0.000000 4 C 3.908862 2.548192 1.527689 0.000000 5 H 4.228176 2.813699 2.173924 1.093507 0.000000 6 H 4.715010 3.499320 2.178864 1.092436 1.766190 7 H 4.233896 2.811352 2.174468 1.093549 1.765159 8 H 2.766897 2.152321 1.095497 2.157595 3.072672 9 H 2.757267 2.153249 1.095379 2.157154 2.518065 10 H 2.149502 1.096008 2.156916 2.774575 2.593717 11 H 2.156808 1.094424 2.154755 2.777201 3.139795 12 C 1.509462 2.560545 3.910499 5.107364 5.259468 13 H 2.174780 2.789138 4.214576 5.225967 5.151284 14 H 2.173317 3.507228 4.709509 6.022629 6.212198 15 H 1.093780 2.165785 2.782589 4.212817 4.768261 16 H 1.096402 2.149885 2.768964 4.187955 4.400851 17 Br 2.937847 3.459523 4.837243 5.772910 6.045058 18 Cl 3.869973 4.437717 5.244464 6.213648 5.856577 6 7 8 9 10 6 H 0.000000 7 H 1.766286 0.000000 8 H 2.499598 2.521134 0.000000 9 H 2.500804 3.072764 1.752378 0.000000 10 H 3.779463 3.130073 3.057743 2.507389 0.000000 11 H 3.779314 2.594575 2.500345 3.056247 1.755276 12 C 6.026904 5.288701 4.199371 4.160863 2.771762 13 H 6.203356 5.444134 4.740013 4.400554 2.557625 14 H 6.875201 6.262041 4.881369 4.816422 3.756974 15 H 4.887742 4.443406 2.557853 3.084514 3.062539 16 H 4.867224 4.751932 3.098107 2.531541 2.486697 17 Br 6.746836 5.561359 4.918323 5.453166 3.825293 18 Cl 6.942315 6.875902 5.971307 4.770713 3.875844 11 12 13 14 15 11 H 0.000000 12 C 2.827027 0.000000 13 H 3.106526 1.084339 0.000000 14 H 3.836178 1.084699 1.776580 0.000000 15 H 2.523463 2.144903 3.068240 2.510518 0.000000 16 H 3.056878 2.084547 2.512506 2.415230 1.758560 17 Br 3.013660 2.010875 2.513553 2.497716 3.076357 18 Cl 5.283997 3.608363 3.006924 3.647667 4.796552 16 17 18 16 H 0.000000 17 Br 3.877466 0.000000 18 Cl 3.187231 5.471192 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8372088 0.6244899 0.3758295 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.1228096486 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.0962677365 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.649156 -0.054749 0.926725 2 C 2 1.9255 1.100 1.491882 -0.816571 -0.092155 3 C 3 1.9255 1.100 2.821490 -1.298915 0.487305 4 C 4 1.9255 1.100 3.678957 -2.048419 -0.530944 5 H 5 1.4430 1.100 3.918858 -1.410398 -1.386008 6 H 6 1.4430 1.100 4.620503 -2.384041 -0.090191 7 H 7 1.4430 1.100 3.155266 -2.929590 -0.911910 8 H 8 1.4430 1.100 2.623447 -1.946927 1.348102 9 H 9 1.4430 1.100 3.379034 -0.438744 0.873446 10 H 10 1.4430 1.100 1.683829 -0.167262 -0.954006 11 H 11 1.4430 1.100 0.927637 -1.675244 -0.469078 12 C 12 1.9255 1.100 -0.642675 0.512767 0.390465 13 H 13 1.4430 1.100 -0.507749 1.079230 -0.524251 14 H 14 1.4430 1.100 -1.174297 1.111486 1.122233 15 H 15 1.4430 1.100 0.447031 -0.681414 1.800104 16 H 16 1.4430 1.100 1.216975 0.812764 1.283237 17 Br 17 2.0945 1.100 -1.966032 -0.922076 -0.092824 18 Cl 18 1.9735 1.100 1.107299 3.601406 -0.256207 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000279 0.000069 0.000301 Rot= 1.000000 -0.000002 -0.000049 0.000029 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8088492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1288. Iteration 1 A*A^-1 deviation from orthogonality is 1.45D-15 for 831 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1270 161. Error on total polarization charges = 0.03181 SCF Done: E(RB3LYP) = -3231.81822905 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.59880560D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.42D-02 8.42D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.86D-03 9.33D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.64D-05 1.39D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 3.90D-07 8.50D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 6.92D-10 3.66D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.01D-12 1.34D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.70D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066063 -0.000074327 0.000152151 2 6 -0.000077855 0.000021944 0.000071645 3 6 -0.000032363 0.000040201 -0.000019474 4 6 -0.000126921 -0.000007302 -0.000065433 5 1 -0.000018927 -0.000005461 -0.000008567 6 1 -0.000007973 0.000002150 -0.000012541 7 1 -0.000012227 -0.000001200 0.000003737 8 1 0.000003475 0.000006554 0.000000623 9 1 -0.000000456 0.000003395 -0.000008733 10 1 -0.000012528 0.000005242 0.000008741 11 1 -0.000005202 0.000001648 0.000004818 12 6 -0.000095438 -0.000057427 0.000227747 13 1 -0.000010014 0.000005934 0.000031183 14 1 -0.000009414 -0.000021556 0.000023069 15 1 -0.000002733 -0.000012142 0.000007508 16 1 -0.000006264 -0.000008048 0.000018154 17 35 0.000073019 -0.000439326 -0.000206563 18 17 0.000407886 0.000539723 -0.000228064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539723 RMS 0.000128186 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 10.32915 # 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 0.647655 -0.056444 0.930174 2 6 0 1.490143 -0.816059 -0.090539 3 6 0 2.820744 -1.298050 0.486883 4 6 0 3.676128 -2.048495 -0.532422 5 1 0 3.914044 -1.411395 -1.388727 6 1 0 4.618695 -2.383485 -0.093375 7 1 0 3.151725 -2.930163 -0.911247 8 1 0 2.624212 -1.945437 1.348499 9 1 0 3.379095 -0.437669 0.871373 10 1 0 1.680594 -0.165557 -0.951819 11 1 0 0.926246 -1.674758 -0.467883 12 6 0 -0.644774 0.511364 0.395623 13 1 0 -0.510228 1.081511 -0.516908 14 1 0 -1.177487 1.106534 1.129521 15 1 0 0.446236 -0.684929 1.802409 16 1 0 1.215293 0.810568 1.288266 17 35 0 -1.965795 -0.923570 -0.093531 18 17 0 1.110459 3.605527 -0.257999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525993 0.000000 3 C 2.541733 1.528472 0.000000 4 C 3.908849 2.548075 1.527689 0.000000 5 H 4.228770 2.813364 2.173952 1.093507 0.000000 6 H 4.715075 3.499238 2.178876 1.092434 1.766190 7 H 4.233138 2.811379 2.174422 1.093547 1.765155 8 H 2.765875 2.152309 1.095498 2.157548 3.072665 9 H 2.758542 2.153275 1.095374 2.157228 2.518406 10 H 2.149597 1.096006 2.156930 2.775519 2.594475 11 H 2.156645 1.094410 2.154672 2.775914 3.137555 12 C 1.509478 2.560523 3.910514 5.107283 5.259633 13 H 2.174783 2.789991 4.214888 5.227117 5.152556 14 H 2.173339 3.507301 4.709656 6.022777 6.213311 15 H 1.093781 2.165684 2.782950 4.212238 4.768312 16 H 1.096427 2.150014 2.768746 4.188658 4.403030 17 Br 2.937686 3.457611 4.836121 5.769695 6.040531 18 Cl 3.877625 4.441017 5.246426 6.214977 5.857316 6 7 8 9 10 6 H 0.000000 7 H 1.766288 0.000000 8 H 2.499770 2.520795 0.000000 9 H 2.500709 3.072777 1.752387 0.000000 10 H 3.780022 3.131919 3.057753 2.506588 0.000000 11 H 3.778456 2.593332 2.501119 3.056218 1.755256 12 C 6.026888 5.288234 4.198823 4.161554 2.771491 13 H 6.204146 5.446001 4.739923 4.400235 2.558130 14 H 6.875422 6.261129 4.880102 4.818054 3.757502 15 H 4.887587 4.441247 2.557047 3.087009 3.062542 16 H 4.867654 4.751915 3.095843 2.532575 2.487429 17 Br 6.744395 5.557345 4.918518 5.452980 3.821962 18 Cl 6.942844 6.878135 5.973733 4.771753 3.876534 11 12 13 14 15 11 H 0.000000 12 C 2.827168 0.000000 13 H 3.108518 1.084381 0.000000 14 H 3.835750 1.084719 1.776679 0.000000 15 H 2.522776 2.144870 3.068284 2.509700 0.000000 16 H 3.056870 2.084751 2.511869 2.416236 1.758495 17 Br 3.011366 2.010821 2.513617 2.497720 3.077244 18 Cl 5.287665 3.616892 3.010700 3.661267 4.805672 16 17 18 16 H 0.000000 17 Br 3.877618 0.000000 18 Cl 3.195891 5.477509 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8370183 0.6235605 0.3755666 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.0007349848 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.9742084871 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.647655 -0.056444 0.930174 2 C 2 1.9255 1.100 1.490143 -0.816059 -0.090539 3 C 3 1.9255 1.100 2.820744 -1.298050 0.486883 4 C 4 1.9255 1.100 3.676128 -2.048495 -0.532422 5 H 5 1.4430 1.100 3.914044 -1.411395 -1.388727 6 H 6 1.4430 1.100 4.618695 -2.383485 -0.093375 7 H 7 1.4430 1.100 3.151725 -2.930163 -0.911247 8 H 8 1.4430 1.100 2.624212 -1.945437 1.348499 9 H 9 1.4430 1.100 3.379095 -0.437669 0.871373 10 H 10 1.4430 1.100 1.680594 -0.165557 -0.951819 11 H 11 1.4430 1.100 0.926246 -1.674758 -0.467883 12 C 12 1.9255 1.100 -0.644774 0.511364 0.395623 13 H 13 1.4430 1.100 -0.510228 1.081511 -0.516908 14 H 14 1.4430 1.100 -1.177487 1.106534 1.129521 15 H 15 1.4430 1.100 0.446236 -0.684929 1.802409 16 H 16 1.4430 1.100 1.215293 0.810568 1.288266 17 Br 17 2.0945 1.100 -1.965795 -0.923570 -0.093531 18 Cl 18 1.9735 1.100 1.110459 3.605527 -0.257999 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000276 0.000070 0.000305 Rot= 1.000000 -0.000009 -0.000049 0.000029 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8108208. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 939 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 1.10D-15 for 972 232. Error on total polarization charges = 0.03181 SCF Done: E(RB3LYP) = -3231.81824531 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.59655056D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.42D-02 8.40D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.86D-03 9.32D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.64D-05 1.40D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 3.90D-07 8.54D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 6.86D-10 3.69D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.02D-12 1.36D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.69D-15 5.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063824 -0.000074162 0.000147833 2 6 -0.000072502 0.000024358 0.000068605 3 6 -0.000031932 0.000035348 -0.000017563 4 6 -0.000118072 0.000000164 -0.000064951 5 1 -0.000017367 -0.000003720 -0.000007916 6 1 -0.000007547 0.000002194 -0.000012094 7 1 -0.000011461 -0.000000398 0.000002251 8 1 0.000002841 0.000005176 0.000000200 9 1 -0.000000521 0.000002801 -0.000007235 10 1 -0.000011483 0.000005742 0.000008933 11 1 -0.000004831 0.000002235 0.000003915 12 6 -0.000091556 -0.000056387 0.000219771 13 1 -0.000009328 0.000005382 0.000030206 14 1 -0.000008803 -0.000020760 0.000021877 15 1 -0.000002765 -0.000012096 0.000006854 16 1 -0.000006326 -0.000008062 0.000017895 17 35 0.000064117 -0.000409787 -0.000200338 18 17 0.000391360 0.000501972 -0.000218244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501972 RMS 0.000121050 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 = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 10.42137 # 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 0.646123 -0.058220 0.933701 2 6 0 1.488438 -0.815465 -0.088908 3 6 0 2.819969 -1.297249 0.486486 4 6 0 3.673360 -2.048395 -0.533973 5 1 0 3.909387 -1.412002 -1.391327 6 1 0 4.616893 -2.382882 -0.096624 7 1 0 3.148272 -2.930451 -0.910934 8 1 0 2.624863 -1.944218 1.348742 9 1 0 3.379095 -0.436757 0.869586 10 1 0 1.677478 -0.163615 -0.949478 11 1 0 0.924892 -1.674102 -0.466881 12 6 0 -0.646887 0.509918 0.400855 13 1 0 -0.512678 1.083773 -0.509453 14 1 0 -1.180689 1.101518 1.136873 15 1 0 0.445377 -0.688646 1.804691 16 1 0 1.213543 0.808252 1.293523 17 35 0 -1.965578 -0.925036 -0.094253 18 17 0 1.113654 3.609555 -0.259803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525989 0.000000 3 C 2.541810 1.528453 0.000000 4 C 3.908839 2.547957 1.527689 0.000000 5 H 4.229347 2.813032 2.173979 1.093508 0.000000 6 H 4.715149 3.499155 2.178888 1.092433 1.766190 7 H 4.232391 2.811395 2.174377 1.093545 1.765152 8 H 2.764898 2.152297 1.095500 2.157502 3.072659 9 H 2.759807 2.153303 1.095370 2.157301 2.518738 10 H 2.149689 1.096004 2.156943 2.776434 2.595211 11 H 2.156483 1.094397 2.154586 2.774648 3.135364 12 C 1.509497 2.560492 3.910533 5.107191 5.259784 13 H 2.174779 2.790775 4.215174 5.228192 5.153761 14 H 2.173365 3.507364 4.709814 6.022912 6.214375 15 H 1.093782 2.165589 2.783298 4.211667 4.768348 16 H 1.096454 2.150149 2.768582 4.189377 4.405170 17 Br 2.937523 3.455757 4.835003 5.766533 6.036120 18 Cl 3.885308 4.444151 5.248351 6.216081 5.857688 6 7 8 9 10 6 H 0.000000 7 H 1.766290 0.000000 8 H 2.499939 2.520466 0.000000 9 H 2.500622 3.072790 1.752397 0.000000 10 H 3.780564 3.133704 3.057761 2.505813 0.000000 11 H 3.777609 2.592105 2.501870 3.056187 1.755236 12 C 6.026869 5.287736 4.198288 4.162263 2.771230 13 H 6.204887 5.447727 4.739808 4.399961 2.558590 14 H 6.875646 6.260207 4.878896 4.819685 3.757997 15 H 4.887430 4.439138 2.556269 3.089428 3.062544 16 H 4.868125 4.751916 3.093698 2.533651 2.488135 17 Br 6.741976 5.553387 4.918649 5.452791 3.818773 18 Cl 6.943242 6.880067 5.976251 4.772880 3.876902 11 12 13 14 15 11 H 0.000000 12 C 2.827260 0.000000 13 H 3.110353 1.084427 0.000000 14 H 3.835305 1.084739 1.776779 0.000000 15 H 2.522122 2.144843 3.068322 2.508936 0.000000 16 H 3.056865 2.084960 2.511269 2.417207 1.758430 17 Br 3.009114 2.010764 2.513687 2.497728 3.078079 18 Cl 5.291082 3.625428 3.014442 3.674911 4.814901 16 17 18 16 H 0.000000 17 Br 3.877760 0.000000 18 Cl 3.204699 5.483758 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8368703 0.6226166 0.3753099 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.8800572006 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.8535460145 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.646123 -0.058220 0.933701 2 C 2 1.9255 1.100 1.488438 -0.815465 -0.088908 3 C 3 1.9255 1.100 2.819969 -1.297249 0.486486 4 C 4 1.9255 1.100 3.673360 -2.048395 -0.533973 5 H 5 1.4430 1.100 3.909387 -1.412002 -1.391327 6 H 6 1.4430 1.100 4.616893 -2.382882 -0.096624 7 H 7 1.4430 1.100 3.148272 -2.930451 -0.910934 8 H 8 1.4430 1.100 2.624863 -1.944218 1.348742 9 H 9 1.4430 1.100 3.379095 -0.436757 0.869586 10 H 10 1.4430 1.100 1.677478 -0.163615 -0.949478 11 H 11 1.4430 1.100 0.924892 -1.674102 -0.466881 12 C 12 1.9255 1.100 -0.646887 0.509918 0.400855 13 H 13 1.4430 1.100 -0.512678 1.083773 -0.509453 14 H 14 1.4430 1.100 -1.180689 1.101518 1.136873 15 H 15 1.4430 1.100 0.445377 -0.688646 1.804691 16 H 16 1.4430 1.100 1.213543 0.808252 1.293523 17 Br 17 2.0945 1.100 -1.965578 -0.925036 -0.094253 18 Cl 18 1.9735 1.100 1.113654 3.609555 -0.259803 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000274 0.000073 0.000308 Rot= 1.000000 -0.000017 -0.000048 0.000030 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8098347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 965. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 935 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1000 232. Error on total polarization charges = 0.03181 SCF Done: E(RB3LYP) = -3231.81826075 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.59403041D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.42D-02 8.38D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.86D-03 9.31D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.64D-05 1.40D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 3.89D-07 8.56D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 6.79D-10 3.70D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.02D-12 1.38D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.69D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061870 -0.000073851 0.000143479 2 6 -0.000067537 0.000026480 0.000065718 3 6 -0.000031590 0.000030823 -0.000015546 4 6 -0.000109335 0.000007622 -0.000064226 5 1 -0.000015836 -0.000002028 -0.000007261 6 1 -0.000007121 0.000002278 -0.000011624 7 1 -0.000010696 0.000000391 0.000000837 8 1 0.000002234 0.000003878 -0.000000204 9 1 -0.000000609 0.000002245 -0.000005790 10 1 -0.000010500 0.000006155 0.000009116 11 1 -0.000004467 0.000002788 0.000003092 12 6 -0.000087679 -0.000055130 0.000211659 13 1 -0.000008695 0.000004791 0.000029205 14 1 -0.000008248 -0.000019979 0.000020691 15 1 -0.000002825 -0.000012002 0.000006195 16 1 -0.000006603 -0.000009031 0.000018675 17 35 0.000055043 -0.000380521 -0.000194445 18 17 0.000376335 0.000465089 -0.000209571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465089 RMS 0.000114200 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 = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 10.51360 # 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 0.644546 -0.060112 0.937321 2 6 0 1.486772 -0.814783 -0.087259 3 6 0 2.819165 -1.296518 0.486123 4 6 0 3.670669 -2.048098 -0.535594 5 1 0 3.904914 -1.412181 -1.393789 6 1 0 4.615108 -2.382219 -0.099927 7 1 0 3.144929 -2.930430 -0.910993 8 1 0 2.625392 -1.943294 1.348826 9 1 0 3.379028 -0.436018 0.868117 10 1 0 1.674497 -0.161405 -0.946955 11 1 0 0.923592 -1.673259 -0.466103 12 6 0 -0.649001 0.508430 0.406152 13 1 0 -0.515065 1.086001 -0.501901 14 1 0 -1.183892 1.096458 1.144269 15 1 0 0.444393 -0.692648 1.806918 16 1 0 1.211708 0.805739 1.299116 17 35 0 -1.965385 -0.926466 -0.094990 18 17 0 1.116886 3.613473 -0.261629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525987 0.000000 3 C 2.541898 1.528433 0.000000 4 C 3.908834 2.547837 1.527690 0.000000 5 H 4.229913 2.812707 2.174006 1.093509 0.000000 6 H 4.715233 3.499071 2.178901 1.092432 1.766190 7 H 4.231654 2.811402 2.174333 1.093543 1.765149 8 H 2.763958 2.152286 1.095502 2.157458 3.072653 9 H 2.761065 2.153331 1.095365 2.157374 2.519062 10 H 2.149780 1.096002 2.156956 2.777324 2.595932 11 H 2.156319 1.094384 2.154499 2.773403 3.133216 12 C 1.509518 2.560444 3.910551 5.107080 5.259913 13 H 2.174772 2.791462 4.215409 5.229156 5.154861 14 H 2.173400 3.507413 4.709984 6.023033 6.215380 15 H 1.093783 2.165497 2.783649 4.211112 4.768382 16 H 1.096479 2.150299 2.768458 4.190112 4.407297 17 Br 2.937342 3.453972 4.833896 5.763444 6.031850 18 Cl 3.893047 4.447097 5.250228 6.216933 5.857652 6 7 8 9 10 6 H 0.000000 7 H 1.766292 0.000000 8 H 2.500102 2.520146 0.000000 9 H 2.500540 3.072804 1.752407 0.000000 10 H 3.781092 3.135436 3.057767 2.505059 0.000000 11 H 3.776771 2.590896 2.502601 3.056153 1.755215 12 C 6.026840 5.287204 4.197765 4.162980 2.770961 13 H 6.205546 5.449277 4.739651 4.399710 2.558960 14 H 6.875871 6.259282 4.877764 4.821304 3.758434 15 H 4.887287 4.437071 2.555528 3.091809 3.062547 16 H 4.868627 4.751934 3.091627 2.534757 2.488850 17 Br 6.739594 5.549508 4.918717 5.452601 3.815744 18 Cl 6.943488 6.881664 5.978864 4.774095 3.876894 11 12 13 14 15 11 H 0.000000 12 C 2.827304 0.000000 13 H 3.111998 1.084476 0.000000 14 H 3.834856 1.084758 1.776883 0.000000 15 H 2.521479 2.144817 3.068354 2.508249 0.000000 16 H 3.056868 2.085190 2.510768 2.418139 1.758351 17 Br 3.006928 2.010705 2.513768 2.497742 3.078792 18 Cl 5.294215 3.633949 3.018130 3.688562 4.824294 16 17 18 16 H 0.000000 17 Br 3.877885 0.000000 18 Cl 3.213765 5.489919 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8367663 0.6216599 0.3750606 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.7610950107 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.7345990160 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.644546 -0.060112 0.937321 2 C 2 1.9255 1.100 1.486772 -0.814783 -0.087259 3 C 3 1.9255 1.100 2.819165 -1.296518 0.486123 4 C 4 1.9255 1.100 3.670669 -2.048098 -0.535594 5 H 5 1.4430 1.100 3.904914 -1.412181 -1.393789 6 H 6 1.4430 1.100 4.615108 -2.382219 -0.099927 7 H 7 1.4430 1.100 3.144929 -2.930430 -0.910993 8 H 8 1.4430 1.100 2.625392 -1.943294 1.348826 9 H 9 1.4430 1.100 3.379028 -0.436018 0.868117 10 H 10 1.4430 1.100 1.674497 -0.161405 -0.946955 11 H 11 1.4430 1.100 0.923592 -1.673259 -0.466103 12 C 12 1.9255 1.100 -0.649001 0.508430 0.406152 13 H 13 1.4430 1.100 -0.515065 1.086001 -0.501901 14 H 14 1.4430 1.100 -1.183892 1.096458 1.144269 15 H 15 1.4430 1.100 0.444393 -0.692648 1.806918 16 H 16 1.4430 1.100 1.211708 0.805739 1.299116 17 Br 17 2.0945 1.100 -1.965385 -0.926466 -0.094990 18 Cl 18 1.9735 1.100 1.116886 3.613473 -0.261629 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000270 0.000074 0.000311 Rot= 1.000000 -0.000025 -0.000046 0.000030 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8108208. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 825 451. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 944 376. Error on total polarization charges = 0.03181 SCF Done: E(RB3LYP) = -3231.81827542 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.59124546D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.42D-02 8.36D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.86D-03 9.31D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.64D-05 1.40D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 3.88D-07 8.56D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 6.71D-10 3.70D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.03D-12 1.40D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.69D-15 5.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060665 -0.000075251 0.000140495 2 6 -0.000062678 0.000028636 0.000063414 3 6 -0.000031166 0.000026470 -0.000013199 4 6 -0.000100763 0.000015087 -0.000063307 5 1 -0.000014362 -0.000000378 -0.000006602 6 1 -0.000006683 0.000002401 -0.000011156 7 1 -0.000009939 0.000001175 -0.000000501 8 1 0.000001654 0.000002632 -0.000000591 9 1 -0.000000690 0.000001690 -0.000004354 10 1 -0.000009546 0.000006620 0.000009451 11 1 -0.000004054 0.000003399 0.000002253 12 6 -0.000082537 -0.000053135 0.000203238 13 1 -0.000008035 0.000004163 0.000028275 14 1 -0.000007770 -0.000019271 0.000019608 15 1 -0.000003047 -0.000012145 0.000005430 16 1 -0.000006474 -0.000008907 0.000017855 17 35 0.000045451 -0.000350816 -0.000189500 18 17 0.000361302 0.000427629 -0.000200808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427629 RMS 0.000107406 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 = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 10.60582 # 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 0.642930 -0.062106 0.941037 2 6 0 1.485141 -0.814020 -0.085578 3 6 0 2.818330 -1.295861 0.485806 4 6 0 3.668054 -2.047588 -0.537286 5 1 0 3.900622 -1.411898 -1.396106 6 1 0 4.613342 -2.381480 -0.103293 7 1 0 3.141699 -2.930079 -0.911441 8 1 0 2.625797 -1.942685 1.348753 9 1 0 3.378884 -0.435459 0.866991 10 1 0 1.671647 -0.158941 -0.944241 11 1 0 0.922336 -1.672238 -0.465527 12 6 0 -0.651113 0.506903 0.411521 13 1 0 -0.517384 1.088200 -0.494244 14 1 0 -1.187096 1.091350 1.151713 15 1 0 0.443316 -0.696878 1.809128 16 1 0 1.209804 0.803076 1.304961 17 35 0 -1.965220 -0.927854 -0.095749 18 17 0 1.120160 3.617260 -0.263471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525985 0.000000 3 C 2.541997 1.528412 0.000000 4 C 3.908829 2.547713 1.527692 0.000000 5 H 4.230452 2.812382 2.174032 1.093509 0.000000 6 H 4.715325 3.498984 2.178916 1.092430 1.766190 7 H 4.230932 2.811395 2.174290 1.093541 1.765146 8 H 2.763072 2.152275 1.095503 2.157417 3.072648 9 H 2.762303 2.153360 1.095361 2.157446 2.519375 10 H 2.149863 1.096000 2.156966 2.778172 2.596615 11 H 2.156157 1.094372 2.154411 2.772184 3.131125 12 C 1.509539 2.560376 3.910563 5.106942 5.260000 13 H 2.174757 2.792052 4.215594 5.230001 5.155834 14 H 2.173441 3.507446 4.710164 6.023133 6.216310 15 H 1.093784 2.165417 2.783999 4.210583 4.768410 16 H 1.096507 2.150444 2.768377 4.190842 4.409351 17 Br 2.937157 3.452253 4.832802 5.760428 6.027713 18 Cl 3.900810 4.449842 5.252043 6.217494 5.857154 6 7 8 9 10 6 H 0.000000 7 H 1.766295 0.000000 8 H 2.500263 2.519837 0.000000 9 H 2.500467 3.072817 1.752417 0.000000 10 H 3.781593 3.137090 3.057772 2.504333 0.000000 11 H 3.775945 2.589706 2.503305 3.056118 1.755193 12 C 6.026796 5.286634 4.197264 4.163697 2.770677 13 H 6.206116 5.450643 4.739461 4.399478 2.559241 14 H 6.876094 6.258352 4.876715 4.822903 3.758812 15 H 4.887162 4.435082 2.554839 3.094111 3.062550 16 H 4.869153 4.751958 3.089686 2.535882 2.489516 17 Br 6.737251 5.545708 4.918730 5.452409 3.812868 18 Cl 6.943548 6.882887 5.981571 4.775386 3.876504 11 12 13 14 15 11 H 0.000000 12 C 2.827297 0.000000 13 H 3.113461 1.084527 0.000000 14 H 3.834396 1.084777 1.776992 0.000000 15 H 2.520881 2.144801 3.068383 2.507628 0.000000 16 H 3.056869 2.085417 2.510301 2.419032 1.758281 17 Br 3.004799 2.010653 2.513861 2.497764 3.079440 18 Cl 5.297051 3.642435 3.021746 3.702215 4.833794 16 17 18 16 H 0.000000 17 Br 3.878000 0.000000 18 Cl 3.222986 5.495976 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8367107 0.6206918 0.3748202 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.6441339552 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.6176529557 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.642930 -0.062106 0.941037 2 C 2 1.9255 1.100 1.485141 -0.814020 -0.085578 3 C 3 1.9255 1.100 2.818330 -1.295861 0.485806 4 C 4 1.9255 1.100 3.668054 -2.047588 -0.537286 5 H 5 1.4430 1.100 3.900622 -1.411898 -1.396106 6 H 6 1.4430 1.100 4.613342 -2.381480 -0.103293 7 H 7 1.4430 1.100 3.141699 -2.930079 -0.911441 8 H 8 1.4430 1.100 2.625797 -1.942685 1.348753 9 H 9 1.4430 1.100 3.378884 -0.435459 0.866991 10 H 10 1.4430 1.100 1.671647 -0.158941 -0.944241 11 H 11 1.4430 1.100 0.922336 -1.672238 -0.465527 12 C 12 1.9255 1.100 -0.651113 0.506903 0.411521 13 H 13 1.4430 1.100 -0.517384 1.088200 -0.494244 14 H 14 1.4430 1.100 -1.187096 1.091350 1.151713 15 H 15 1.4430 1.100 0.443316 -0.696878 1.809128 16 H 16 1.4430 1.100 1.209804 0.803076 1.304961 17 Br 17 2.0945 1.100 -1.965220 -0.927854 -0.095749 18 Cl 18 1.9735 1.100 1.120160 3.617260 -0.263471 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= -0.000266 0.000076 0.000315 Rot= 1.000000 -0.000034 -0.000044 0.000031 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8127948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1308 1280. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 1.16D-15 for 816 719. Error on total polarization charges = 0.03181 SCF Done: E(RB3LYP) = -3231.81828927 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.58820226D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 8.42D-02 8.34D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 3.86D-03 9.30D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 7.64D-05 1.41D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 3.86D-07 8.53D-05. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 6.63D-10 3.68D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 1.04D-12 1.42D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 1.70D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058537 -0.000074584 0.000136095 2 6 -0.000058047 0.000029848 0.000061061 3 6 -0.000030633 0.000022166 -0.000010739 4 6 -0.000092095 0.000022313 -0.000062117 5 1 -0.000012916 0.000001191 -0.000005905 6 1 -0.000006234 0.000002548 -0.000010680 7 1 -0.000009148 0.000001952 -0.000001754 8 1 0.000001128 0.000001470 -0.000000968 9 1 -0.000000794 0.000001145 -0.000002992 10 1 -0.000008642 0.000006806 0.000009660 11 1 -0.000003683 0.000003898 0.000001627 12 6 -0.000077257 -0.000050615 0.000193747 13 1 -0.000007399 0.000003517 0.000027271 14 1 -0.000007289 -0.000018587 0.000018403 15 1 -0.000003078 -0.000011890 0.000004793 16 1 -0.000005877 -0.000008241 0.000016189 17 35 0.000036562 -0.000320075 -0.000184865 18 17 0.000343941 0.000387137 -0.000188827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387137 RMS 0.000100050 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 = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 10.69804 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001456 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 0.858528 0.199017 0.799777 2 6 0 1.757312 -0.545505 -0.181601 3 6 0 2.875810 -1.321207 0.511098 4 6 0 3.775955 -2.067091 -0.472307 5 1 0 4.250808 -1.373631 -1.171840 6 1 0 4.567451 -2.613443 0.045680 7 1 0 3.201027 -2.788214 -1.059809 8 1 0 2.435837 -2.032547 1.218621 9 1 0 3.478695 -0.628309 1.108200 10 1 0 2.190751 0.174556 -0.883429 11 1 0 1.144911 -1.233903 -0.772695 12 6 0 -0.232364 0.980093 0.147916 13 1 0 -0.337947 1.017598 -0.918940 14 1 0 -0.952173 1.514298 0.740059 15 1 0 0.404496 -0.497014 1.509417 16 1 0 1.448179 0.893978 1.403757 17 35 0 -2.052535 -0.875357 -0.064022 18 17 0 0.902428 3.138905 -0.166852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524870 0.000000 3 C 2.542409 1.527279 0.000000 4 C 3.907022 2.544534 1.527642 0.000000 5 H 4.227062 2.807826 2.173855 1.093490 0.000000 6 H 4.715369 3.496413 2.179022 1.092372 1.766282 7 H 4.227163 2.808079 2.173850 1.093490 1.765117 8 H 2.764636 2.152280 1.095523 2.157857 3.072880 9 H 2.764935 2.152580 1.095494 2.157883 2.519970 10 H 2.146765 1.094952 2.156692 2.776127 2.593048 11 H 2.146612 1.094678 2.156794 2.776118 3.134555 12 C 1.491659 2.528802 3.884408 5.073128 5.232647 13 H 2.248469 2.716077 4.224128 5.161297 5.180599 14 H 2.238788 3.526125 4.769274 6.054039 6.250321 15 H 1.092791 2.166103 2.789861 4.214155 4.769875 16 H 1.093367 2.163569 2.782447 4.207860 4.430629 17 Br 3.220981 3.825907 4.981780 5.963072 6.419320 18 Cl 3.095035 3.782317 4.924069 5.954231 5.708295 6 7 8 9 10 6 H 0.000000 7 H 1.766286 0.000000 8 H 2.501401 2.519482 0.000000 9 H 2.501019 3.072874 1.752606 0.000000 10 H 3.779535 3.135248 3.057775 2.503993 0.000000 11 H 3.779769 2.593440 2.503929 3.057950 1.757783 12 C 5.996847 5.238980 4.164337 4.157049 2.753915 13 H 6.178825 5.198884 4.643967 4.624399 2.665763 14 H 6.927241 6.245015 4.928260 4.935472 3.782671 15 H 4.894077 4.435212 2.562961 3.103048 3.060625 16 H 4.886331 4.764470 3.094236 2.554937 2.510020 17 Br 6.845232 5.678955 4.809340 5.659474 4.447384 18 Cl 6.824007 6.419632 5.569093 4.738651 3.310683 11 12 13 14 15 11 H 0.000000 12 C 2.765174 0.000000 13 H 2.699910 1.072723 0.000000 14 H 3.773433 1.074307 1.837461 0.000000 15 H 2.509831 2.107396 2.956719 2.545160 0.000000 16 H 3.058887 2.099709 2.932652 2.566512 1.742210 17 Br 3.294606 2.607803 2.693321 2.750963 2.942084 18 Cl 4.421233 2.459126 2.569846 2.627048 4.034566 16 17 18 16 H 0.000000 17 Br 4.188069 0.000000 18 Cl 2.793627 4.985648 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9427158 0.6361613 0.3963639 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.8309616831 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.8030081460 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.858528 0.199017 0.799777 2 C 2 1.9255 1.100 1.757312 -0.545505 -0.181601 3 C 3 1.9255 1.100 2.875810 -1.321207 0.511098 4 C 4 1.9255 1.100 3.775955 -2.067091 -0.472307 5 H 5 1.4430 1.100 4.250808 -1.373631 -1.171840 6 H 6 1.4430 1.100 4.567451 -2.613443 0.045680 7 H 7 1.4430 1.100 3.201027 -2.788214 -1.059809 8 H 8 1.4430 1.100 2.435837 -2.032547 1.218621 9 H 9 1.4430 1.100 3.478695 -0.628309 1.108200 10 H 10 1.4430 1.100 2.190751 0.174556 -0.883429 11 H 11 1.4430 1.100 1.144911 -1.233903 -0.772695 12 C 12 1.9255 1.100 -0.232364 0.980093 0.147916 13 H 13 1.4430 1.100 -0.337947 1.017598 -0.918940 14 H 14 1.4430 1.100 -0.952173 1.514298 0.740059 15 H 15 1.4430 1.100 0.404496 -0.497014 1.509417 16 H 16 1.4430 1.100 1.448179 0.893978 1.403757 17 Br 17 2.0945 1.100 -2.052535 -0.875357 -0.064022 18 Cl 18 1.9735 1.100 0.902428 3.138905 -0.166852 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.06D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.026587 0.010910 -0.014522 Rot= 0.999997 0.001766 0.001358 0.000251 Ang= 0.26 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7795632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1394 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 912 184. Error on total polarization charges = 0.03258 SCF Done: E(RB3LYP) = -3231.79470503 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.71918997D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.06D-01 1.88D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.23D-03 1.66D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.31D-04 1.69D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.40D-07 1.17D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.93D-09 7.04D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.79D-12 1.41D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.75D-15 7.31D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180940 0.000258106 -0.000026427 2 6 0.000050815 0.000077249 0.000004399 3 6 0.000004828 -0.000011164 0.000007661 4 6 -0.000010758 -0.000009251 -0.000005858 5 1 0.000004362 0.000003794 0.000003829 6 1 -0.000011715 0.000005843 -0.000000324 7 1 0.000001722 0.000001307 -0.000002377 8 1 -0.000004117 0.000005121 -0.000005087 9 1 -0.000005916 -0.000008707 0.000004389 10 1 0.000020169 -0.000007441 -0.000015103 11 1 0.000001279 0.000016044 -0.000010450 12 6 0.000772624 0.001014476 -0.000039735 13 1 0.000000779 -0.000012103 0.000031489 14 1 0.000017590 0.000001527 0.000002959 15 1 -0.000025885 0.000046845 -0.000031186 16 1 0.000007749 -0.000046797 0.000054434 17 35 -0.000688434 -0.000564464 -0.000103691 18 17 -0.000316034 -0.000770386 0.000131078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014476 RMS 0.000245802 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: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09225 NET REACTION COORDINATE UP TO THIS POINT = 0.09225 # 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 0.860306 0.201346 0.799704 2 6 0 1.757872 -0.544724 -0.181638 3 6 0 2.875739 -1.321299 0.511113 4 6 0 3.775880 -2.067136 -0.472315 5 1 0 4.250976 -1.373550 -1.171565 6 1 0 4.567187 -2.613678 0.045726 7 1 0 3.200995 -2.788058 -1.060097 8 1 0 2.435327 -2.032639 1.218353 9 1 0 3.478730 -0.628801 1.108553 10 1 0 2.192278 0.174489 -0.883793 11 1 0 1.144495 -1.232406 -0.772515 12 6 0 -0.225158 0.989859 0.147637 13 1 0 -0.338215 1.017171 -0.918795 14 1 0 -0.950554 1.516130 0.740137 15 1 0 0.400521 -0.494621 1.505659 16 1 0 1.451833 0.890894 1.408044 17 35 0 -2.053520 -0.876176 -0.064168 18 17 0 0.901382 3.136335 -0.166413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524886 0.000000 3 C 2.542382 1.527285 0.000000 4 C 3.906996 2.544521 1.527632 0.000000 5 H 4.226446 2.807575 2.173802 1.093494 0.000000 6 H 4.715275 3.496357 2.178951 1.092356 1.766268 7 H 4.227792 2.808352 2.173908 1.093484 1.765140 8 H 2.765258 2.152397 1.095516 2.157923 3.072896 9 H 2.764178 2.152444 1.095484 2.157835 2.519912 10 H 2.146866 1.094987 2.156447 2.775246 2.591809 11 H 2.146691 1.094657 2.157038 2.776884 3.135186 12 C 1.491702 2.528987 3.884473 5.073250 5.230849 13 H 2.248391 2.715972 4.224049 5.161209 5.180746 14 H 2.238619 3.525955 4.769064 6.053843 6.249862 15 H 1.092770 2.166076 2.792709 4.216424 4.771378 16 H 1.093371 2.163735 2.779531 4.205579 4.429142 17 Br 3.224548 3.827581 4.982638 5.963797 6.420311 18 Cl 3.090182 3.779418 4.922157 5.952515 5.706941 6 7 8 9 10 6 H 0.000000 7 H 1.766277 0.000000 8 H 2.501498 2.519571 0.000000 9 H 2.500816 3.072877 1.752572 0.000000 10 H 3.778634 3.134530 3.057696 2.503932 0.000000 11 H 3.780510 2.594600 2.504032 3.058008 1.757722 12 C 5.996869 5.241164 4.166546 4.154781 2.751849 13 H 6.178701 5.198630 4.643413 4.624764 2.667346 14 H 6.926975 6.245177 4.928148 4.935080 3.783456 15 H 4.897235 4.436847 2.566803 3.106617 3.060650 16 H 4.882968 4.762980 3.090354 2.550976 2.512770 17 Br 6.845784 5.679533 4.809575 5.660588 4.449998 18 Cl 6.822447 6.417580 5.566763 4.737564 3.309619 11 12 13 14 15 11 H 0.000000 12 C 2.767868 0.000000 13 H 2.698227 1.072756 0.000000 14 H 3.772505 1.074345 1.837383 0.000000 15 H 2.507569 2.106983 2.951140 2.540580 0.000000 16 H 3.059036 2.100172 2.938435 2.570697 1.741964 17 Br 3.294838 2.621041 2.693960 2.754373 2.938070 18 Cl 4.417280 2.444398 2.567788 2.622320 4.028713 16 17 18 16 H 0.000000 17 Br 4.192546 0.000000 18 Cl 2.797126 4.984190 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9431504 0.6359309 0.3963487 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.7560468883 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.7280945439 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.860306 0.201346 0.799704 2 C 2 1.9255 1.100 1.757872 -0.544724 -0.181638 3 C 3 1.9255 1.100 2.875739 -1.321299 0.511113 4 C 4 1.9255 1.100 3.775880 -2.067136 -0.472315 5 H 5 1.4430 1.100 4.250976 -1.373550 -1.171565 6 H 6 1.4430 1.100 4.567187 -2.613678 0.045726 7 H 7 1.4430 1.100 3.200995 -2.788058 -1.060097 8 H 8 1.4430 1.100 2.435327 -2.032639 1.218353 9 H 9 1.4430 1.100 3.478730 -0.628801 1.108553 10 H 10 1.4430 1.100 2.192278 0.174489 -0.883793 11 H 11 1.4430 1.100 1.144495 -1.232406 -0.772515 12 C 12 1.9255 1.100 -0.225158 0.989859 0.147637 13 H 13 1.4430 1.100 -0.338215 1.017171 -0.918795 14 H 14 1.4430 1.100 -0.950554 1.516130 0.740137 15 H 15 1.4430 1.100 0.400521 -0.494621 1.505659 16 H 16 1.4430 1.100 1.451833 0.890894 1.408044 17 Br 17 2.0945 1.100 -2.053520 -0.876176 -0.064168 18 Cl 18 1.9735 1.100 0.901382 3.136335 -0.166413 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.06D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000116 0.000123 0.000013 Rot= 1.000000 -0.000010 0.000004 0.000009 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7776300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 876 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 984 206. Error on total polarization charges = 0.03261 SCF Done: E(RB3LYP) = -3231.79476468 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.72056509D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.06D-01 1.88D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.25D-03 1.67D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.32D-04 1.68D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.63D-07 1.19D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.97D-09 6.92D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.90D-12 1.46D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.02D-15 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000378641 0.000498566 0.000007296 2 6 0.000112469 0.000165977 -0.000006136 3 6 -0.000014627 -0.000016297 0.000000881 4 6 -0.000014746 -0.000014137 0.000000157 5 1 0.000002149 0.000000372 0.000003808 6 1 -0.000003738 -0.000004862 0.000000120 7 1 -0.000001106 0.000002188 -0.000004215 8 1 -0.000008455 -0.000001299 -0.000004370 9 1 0.000001343 -0.000008018 0.000005067 10 1 0.000025202 -0.000000272 -0.000005714 11 1 -0.000008308 0.000025941 0.000005035 12 6 0.001499396 0.002105162 -0.000104016 13 1 0.000001206 -0.000008508 0.000048095 14 1 0.000047133 0.000022805 -0.000013439 15 1 -0.000065858 0.000051458 -0.000076382 16 1 0.000059068 -0.000060699 0.000062192 17 35 -0.001355214 -0.001133078 -0.000195110 18 17 -0.000654554 -0.001625297 0.000276732 ------------------------------------------------------------------- Cartesian Forces: Max 0.002105162 RMS 0.000499256 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: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09219 NET REACTION COORDINATE UP TO THIS POINT = 0.18443 # 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 0.862057 0.203702 0.799656 2 6 0 1.758384 -0.543950 -0.181665 3 6 0 2.875671 -1.321364 0.511115 4 6 0 3.775806 -2.067209 -0.472316 5 1 0 4.251081 -1.373549 -1.171374 6 1 0 4.566978 -2.613937 0.045738 7 1 0 3.200926 -2.787959 -1.060310 8 1 0 2.434872 -2.032695 1.218127 9 1 0 3.478816 -0.629224 1.108814 10 1 0 2.193658 0.174476 -0.884125 11 1 0 1.143993 -1.230980 -0.772204 12 6 0 -0.218035 0.999675 0.147279 13 1 0 -0.338452 1.016815 -0.918589 14 1 0 -0.948875 1.518110 0.740047 15 1 0 0.396576 -0.492188 1.501903 16 1 0 1.455596 0.887998 1.411946 17 35 0 -2.054477 -0.876978 -0.064304 18 17 0 0.900323 3.133696 -0.165963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524919 0.000000 3 C 2.542386 1.527301 0.000000 4 C 3.907030 2.544560 1.527633 0.000000 5 H 4.225892 2.807364 2.173763 1.093496 0.000000 6 H 4.715286 3.496392 2.178953 1.092357 1.766271 7 H 4.228454 2.808651 2.173953 1.093483 1.765140 8 H 2.765924 2.152537 1.095518 2.157983 3.072914 9 H 2.763471 2.152323 1.095484 2.157771 2.519855 10 H 2.146889 1.095011 2.156241 2.774514 2.590730 11 H 2.146752 1.094633 2.157264 2.777706 3.135866 12 C 1.491900 2.529272 3.884664 5.073503 5.229152 13 H 2.248275 2.715837 4.223947 5.161152 5.180884 14 H 2.238459 3.525748 4.768876 6.053672 6.249381 15 H 1.092743 2.166010 2.795551 4.218699 4.772883 16 H 1.093366 2.163736 2.776579 4.203221 4.427513 17 Br 3.228075 3.829176 4.983468 5.964505 6.421234 18 Cl 3.085246 3.776453 4.920162 5.950770 5.705583 6 7 8 9 10 6 H 0.000000 7 H 1.766274 0.000000 8 H 2.501642 2.519630 0.000000 9 H 2.500662 3.072858 1.752569 0.000000 10 H 3.777901 3.133951 3.057654 2.503871 0.000000 11 H 3.781325 2.595797 2.504103 3.058061 1.757734 12 C 5.997070 5.243447 4.168920 4.152658 2.749729 13 H 6.178635 5.198422 4.642887 4.625078 2.668765 14 H 6.926796 6.245348 4.928136 4.934723 3.784019 15 H 4.900457 4.438455 2.570669 3.110225 3.060567 16 H 4.879628 4.761396 3.086583 2.547013 2.515112 17 Br 6.846371 5.680065 4.809840 5.661707 4.452450 18 Cl 6.820883 6.415499 5.564363 4.736375 3.308391 11 12 13 14 15 11 H 0.000000 12 C 2.770630 0.000000 13 H 2.696601 1.072786 0.000000 14 H 3.771538 1.074373 1.837114 0.000000 15 H 2.505196 2.106753 2.945529 2.536131 0.000000 16 H 3.059032 2.100689 2.943908 2.574873 1.741990 17 Br 3.294943 2.634220 2.694624 2.757858 2.934064 18 Cl 4.413309 2.429586 2.565578 2.617347 4.022756 16 17 18 16 H 0.000000 17 Br 4.197031 0.000000 18 Cl 2.800229 4.982638 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9436029 0.6357130 0.3963402 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.6888688066 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.6609193287 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.862057 0.203702 0.799656 2 C 2 1.9255 1.100 1.758384 -0.543950 -0.181665 3 C 3 1.9255 1.100 2.875671 -1.321364 0.511115 4 C 4 1.9255 1.100 3.775806 -2.067209 -0.472316 5 H 5 1.4430 1.100 4.251081 -1.373549 -1.171374 6 H 6 1.4430 1.100 4.566978 -2.613937 0.045738 7 H 7 1.4430 1.100 3.200926 -2.787959 -1.060310 8 H 8 1.4430 1.100 2.434872 -2.032695 1.218127 9 H 9 1.4430 1.100 3.478816 -0.629224 1.108814 10 H 10 1.4430 1.100 2.193658 0.174476 -0.884125 11 H 11 1.4430 1.100 1.143993 -1.230980 -0.772204 12 C 12 1.9255 1.100 -0.218035 0.999675 0.147279 13 H 13 1.4430 1.100 -0.338452 1.016815 -0.918589 14 H 14 1.4430 1.100 -0.948875 1.518110 0.740047 15 H 15 1.4430 1.100 0.396576 -0.492188 1.501903 16 H 16 1.4430 1.100 1.455596 0.887998 1.411946 17 Br 17 2.0945 1.100 -2.054477 -0.876978 -0.064304 18 Cl 18 1.9735 1.100 0.900323 3.133696 -0.165963 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.06D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000114 0.000126 0.000009 Rot= 1.000000 -0.000006 0.000003 0.000010 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7814988. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 775 264. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1425 68. Error on total polarization charges = 0.03265 SCF Done: E(RB3LYP) = -3231.79486491 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.72192618D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.06D-01 1.88D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.27D-03 1.68D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.33D-04 1.64D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.86D-07 1.21D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.01D-09 6.73D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.03D-12 1.51D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.31D-15 8.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000560186 0.000762242 -0.000001871 2 6 0.000159348 0.000247938 -0.000007386 3 6 -0.000021680 -0.000018497 -0.000000425 4 6 -0.000025347 -0.000025022 0.000000133 5 1 0.000002466 -0.000000388 0.000004733 6 1 -0.000005526 -0.000006846 0.000000388 7 1 -0.000002033 0.000002181 -0.000005277 8 1 -0.000011964 -0.000001033 -0.000005764 9 1 0.000002411 -0.000010947 0.000006503 10 1 0.000036628 -0.000001055 -0.000009468 11 1 -0.000013642 0.000038211 0.000008745 12 6 0.002261486 0.003170397 -0.000153250 13 1 -0.000000692 -0.000010905 0.000050239 14 1 0.000062091 0.000041232 -0.000014865 15 1 -0.000101864 0.000075391 -0.000110105 16 1 0.000093005 -0.000084727 0.000096411 17 35 -0.001995917 -0.001677799 -0.000282977 18 17 -0.000998955 -0.002500373 0.000424238 ------------------------------------------------------------------- Cartesian Forces: Max 0.003170397 RMS 0.000752120 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: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 0.27665 # 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 0.863783 0.206084 0.799597 2 6 0 1.758871 -0.543180 -0.181688 3 6 0 2.875603 -1.321415 0.511113 4 6 0 3.775723 -2.067289 -0.472316 5 1 0 4.251163 -1.373571 -1.171209 6 1 0 4.566771 -2.614182 0.045754 7 1 0 3.200846 -2.787888 -1.060495 8 1 0 2.434436 -2.032724 1.217922 9 1 0 3.478910 -0.629617 1.109044 10 1 0 2.195001 0.174437 -0.884482 11 1 0 1.143469 -1.229577 -0.771866 12 6 0 -0.210946 1.009498 0.146886 13 1 0 -0.338679 1.016466 -0.918294 14 1 0 -0.947164 1.520056 0.739918 15 1 0 0.392622 -0.489675 1.498131 16 1 0 1.459301 0.885150 1.415767 17 35 0 -2.055412 -0.877766 -0.064437 18 17 0 0.899251 3.131008 -0.165507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524959 0.000000 3 C 2.542420 1.527322 0.000000 4 C 3.907094 2.544615 1.527638 0.000000 5 H 4.225367 2.807173 2.173728 1.093498 0.000000 6 H 4.715327 3.496438 2.178958 1.092358 1.766274 7 H 4.229146 2.808969 2.174001 1.093482 1.765139 8 H 2.766624 2.152681 1.095521 2.158043 3.072934 9 H 2.762796 2.152207 1.095484 2.157706 2.519800 10 H 2.146919 1.095036 2.156033 2.773788 2.589661 11 H 2.146822 1.094610 2.157489 2.778534 3.136554 12 C 1.492162 2.529615 3.884920 5.073812 5.227505 13 H 2.248062 2.715659 4.223802 5.161080 5.181013 14 H 2.238216 3.525469 4.768633 6.053447 6.248847 15 H 1.092714 2.165938 2.798426 4.221007 4.774409 16 H 1.093360 2.163731 2.773669 4.200901 4.425919 17 Br 3.231561 3.830725 4.984275 5.965188 6.422123 18 Cl 3.080237 3.773442 4.918115 5.948992 5.704207 6 7 8 9 10 6 H 0.000000 7 H 1.766270 0.000000 8 H 2.501784 2.519691 0.000000 9 H 2.500505 3.072841 1.752566 0.000000 10 H 3.777172 3.133381 3.057611 2.503811 0.000000 11 H 3.782146 2.597006 2.504176 3.058113 1.757742 12 C 5.997322 5.245783 4.171364 4.150601 2.747659 13 H 6.178547 5.198228 4.642321 4.625330 2.670148 14 H 6.926563 6.245467 4.928078 4.934317 3.784517 15 H 4.903718 4.440098 2.574591 3.113863 3.060467 16 H 4.876334 4.759839 3.082859 2.543112 2.517441 17 Br 6.846941 5.680577 4.810105 5.662805 4.454842 18 Cl 6.819277 6.413398 5.561905 4.735126 3.307144 11 12 13 14 15 11 H 0.000000 12 C 2.773447 0.000000 13 H 2.694980 1.072835 0.000000 14 H 3.770507 1.074418 1.836716 0.000000 15 H 2.502821 2.106579 2.939791 2.531587 0.000000 16 H 3.059013 2.101248 2.949206 2.578944 1.742048 17 Br 3.295007 2.647353 2.695248 2.761295 2.930035 18 Cl 4.409310 2.414732 2.563288 2.612319 4.016679 16 17 18 16 H 0.000000 17 Br 4.201438 0.000000 18 Cl 2.803205 4.981016 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9440708 0.6355047 0.3963373 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.6292440179 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.6012990768 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.863783 0.206084 0.799597 2 C 2 1.9255 1.100 1.758871 -0.543180 -0.181688 3 C 3 1.9255 1.100 2.875603 -1.321415 0.511113 4 C 4 1.9255 1.100 3.775723 -2.067289 -0.472316 5 H 5 1.4430 1.100 4.251163 -1.373571 -1.171209 6 H 6 1.4430 1.100 4.566771 -2.614182 0.045754 7 H 7 1.4430 1.100 3.200846 -2.787888 -1.060495 8 H 8 1.4430 1.100 2.434436 -2.032724 1.217922 9 H 9 1.4430 1.100 3.478910 -0.629617 1.109044 10 H 10 1.4430 1.100 2.195001 0.174437 -0.884482 11 H 11 1.4430 1.100 1.143469 -1.229577 -0.771866 12 C 12 1.9255 1.100 -0.210946 1.009498 0.146886 13 H 13 1.4430 1.100 -0.338679 1.016466 -0.918294 14 H 14 1.4430 1.100 -0.947164 1.520056 0.739918 15 H 15 1.4430 1.100 0.392622 -0.489675 1.498131 16 H 16 1.4430 1.100 1.459301 0.885150 1.415767 17 Br 17 2.0945 1.100 -2.055412 -0.877766 -0.064437 18 Cl 18 1.9735 1.100 0.899251 3.131008 -0.165507 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.06D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000111 0.000126 0.000008 Rot= 1.000000 -0.000005 0.000002 0.000010 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7776300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 984 206. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1272 168. Error on total polarization charges = 0.03269 SCF Done: E(RB3LYP) = -3231.79500582 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.72336720D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.06D-01 1.88D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.28D-03 1.69D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.35D-04 1.60D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.07D-07 1.22D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.05D-09 6.48D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.16D-12 1.54D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.62D-15 8.72D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000738624 0.001028345 -0.000013018 2 6 0.000205226 0.000331156 -0.000008661 3 6 -0.000029875 -0.000019844 -0.000001573 4 6 -0.000037013 -0.000035120 0.000000425 5 1 0.000002678 -0.000001074 0.000005689 6 1 -0.000007379 -0.000008781 0.000000643 7 1 -0.000003042 0.000002248 -0.000006338 8 1 -0.000015562 -0.000000671 -0.000007145 9 1 0.000003390 -0.000013831 0.000007937 10 1 0.000048031 -0.000001990 -0.000013309 11 1 -0.000018905 0.000050476 0.000012385 12 6 0.003018059 0.004236220 -0.000205757 13 1 -0.000002038 -0.000012856 0.000054740 14 1 0.000078805 0.000058593 -0.000016770 15 1 -0.000138149 0.000100142 -0.000144926 16 1 0.000125268 -0.000109181 0.000129389 17 35 -0.002615521 -0.002204735 -0.000368545 18 17 -0.001352596 -0.003399095 0.000574833 ------------------------------------------------------------------- Cartesian Forces: Max 0.004236220 RMS 0.001004811 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: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 0.36887 # 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 0.865487 0.208485 0.799527 2 6 0 1.759342 -0.542410 -0.181708 3 6 0 2.875532 -1.321457 0.511109 4 6 0 3.775634 -2.067371 -0.472315 5 1 0 4.251231 -1.373605 -1.171057 6 1 0 4.566565 -2.614421 0.045773 7 1 0 3.200759 -2.787831 -1.060664 8 1 0 2.434009 -2.032736 1.217729 9 1 0 3.479006 -0.629993 1.109257 10 1 0 2.196323 0.174383 -0.884855 11 1 0 1.142934 -1.228187 -0.771515 12 6 0 -0.203889 1.019324 0.146468 13 1 0 -0.338887 1.016138 -0.917902 14 1 0 -0.945405 1.521971 0.739765 15 1 0 0.388660 -0.487101 1.494330 16 1 0 1.462946 0.882334 1.419521 17 35 0 -2.056330 -0.878540 -0.064566 18 17 0 0.898165 3.128277 -0.165045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525006 0.000000 3 C 2.542477 1.527347 0.000000 4 C 3.907181 2.544679 1.527644 0.000000 5 H 4.224863 2.806992 2.173695 1.093500 0.000000 6 H 4.715392 3.496495 2.178964 1.092359 1.766276 7 H 4.229860 2.809299 2.174051 1.093480 1.765138 8 H 2.767350 2.152828 1.095524 2.158103 3.072954 9 H 2.762147 2.152093 1.095484 2.157642 2.519747 10 H 2.146959 1.095062 2.155824 2.773062 2.588595 11 H 2.146900 1.094588 2.157712 2.779364 3.137242 12 C 1.492485 2.530018 3.885235 5.074169 5.225904 13 H 2.247750 2.715441 4.223614 5.160994 5.181133 14 H 2.237890 3.525116 4.768326 6.053159 6.248250 15 H 1.092683 2.165856 2.801322 4.223333 4.775943 16 H 1.093354 2.163719 2.770795 4.198611 4.424352 17 Br 3.235011 3.832239 4.985061 5.965851 6.422985 18 Cl 3.075167 3.770390 4.916024 5.947184 5.702810 6 7 8 9 10 6 H 0.000000 7 H 1.766267 0.000000 8 H 2.501926 2.519752 0.000000 9 H 2.500348 3.072824 1.752562 0.000000 10 H 3.776445 3.132812 3.057569 2.503753 0.000000 11 H 3.782969 2.598218 2.504249 3.058165 1.757748 12 C 5.997622 5.248164 4.173868 4.148605 2.745646 13 H 6.178437 5.198043 4.641713 4.625519 2.671504 14 H 6.926267 6.245528 4.927965 4.933851 3.784950 15 H 4.907005 4.441762 2.578555 3.117521 3.060348 16 H 4.873082 4.758301 3.079175 2.539270 2.519760 17 Br 6.847495 5.681072 4.810363 5.663883 4.457194 18 Cl 6.817637 6.411271 5.559400 4.733833 3.305878 11 12 13 14 15 11 H 0.000000 12 C 2.776317 0.000000 13 H 2.693366 1.072901 0.000000 14 H 3.769417 1.074477 1.836189 0.000000 15 H 2.500439 2.106458 2.933925 2.526949 0.000000 16 H 3.058978 2.101849 2.954328 2.582898 1.742137 17 Br 3.295045 2.660444 2.695848 2.764698 2.925979 18 Cl 4.405280 2.399842 2.560902 2.607231 4.010496 16 17 18 16 H 0.000000 17 Br 4.205769 0.000000 18 Cl 2.806081 4.979329 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9445525 0.6353044 0.3963392 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.5767457610 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.5488069084 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.865487 0.208485 0.799527 2 C 2 1.9255 1.100 1.759342 -0.542410 -0.181708 3 C 3 1.9255 1.100 2.875532 -1.321457 0.511109 4 C 4 1.9255 1.100 3.775634 -2.067371 -0.472315 5 H 5 1.4430 1.100 4.251231 -1.373605 -1.171057 6 H 6 1.4430 1.100 4.566565 -2.614421 0.045773 7 H 7 1.4430 1.100 3.200759 -2.787831 -1.060664 8 H 8 1.4430 1.100 2.434009 -2.032736 1.217729 9 H 9 1.4430 1.100 3.479006 -0.629993 1.109257 10 H 10 1.4430 1.100 2.196323 0.174383 -0.884855 11 H 11 1.4430 1.100 1.142934 -1.228187 -0.771515 12 C 12 1.9255 1.100 -0.203889 1.019324 0.146468 13 H 13 1.4430 1.100 -0.338887 1.016138 -0.917902 14 H 14 1.4430 1.100 -0.945405 1.521971 0.739765 15 H 15 1.4430 1.100 0.388660 -0.487101 1.494330 16 H 16 1.4430 1.100 1.462946 0.882334 1.419521 17 Br 17 2.0945 1.100 -2.056330 -0.878540 -0.064566 18 Cl 18 1.9735 1.100 0.898165 3.128277 -0.165045 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.06D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000109 0.000126 0.000008 Rot= 1.000000 -0.000004 0.000002 0.000010 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7795632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1026 121. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 787 98. Error on total polarization charges = 0.03273 SCF Done: E(RB3LYP) = -3231.79518738 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.72489348D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.06D-01 1.87D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.30D-03 1.69D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.36D-04 1.54D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.27D-07 1.24D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.09D-09 6.17D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.29D-12 1.59D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.95D-15 9.15D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000913092 0.001296359 -0.000026179 2 6 0.000249883 0.000415651 -0.000009809 3 6 -0.000038899 -0.000020490 -0.000002805 4 6 -0.000049225 -0.000044796 0.000000903 5 1 0.000002845 -0.000001732 0.000006654 6 1 -0.000009268 -0.000010691 0.000000895 7 1 -0.000004095 0.000002355 -0.000007392 8 1 -0.000019228 -0.000000249 -0.000008532 9 1 0.000004308 -0.000016681 0.000009378 10 1 0.000059410 -0.000002965 -0.000017228 11 1 -0.000024082 0.000062769 0.000015929 12 6 0.003767485 0.005299557 -0.000261571 13 1 -0.000002747 -0.000014036 0.000061034 14 1 0.000096664 0.000075544 -0.000018798 15 1 -0.000174379 0.000125646 -0.000180374 16 1 0.000156352 -0.000133276 0.000161339 17 35 -0.003213527 -0.002713036 -0.000451818 18 17 -0.001714590 -0.004319930 0.000728374 ------------------------------------------------------------------- Cartesian Forces: Max 0.005299557 RMS 0.001256862 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: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 0.46109 # 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 0.867172 0.210902 0.799447 2 6 0 1.759802 -0.541636 -0.181726 3 6 0 2.875458 -1.321491 0.511104 4 6 0 3.775541 -2.067454 -0.472314 5 1 0 4.251290 -1.373646 -1.170913 6 1 0 4.566358 -2.614653 0.045793 7 1 0 3.200666 -2.787782 -1.060824 8 1 0 2.433585 -2.032737 1.217543 9 1 0 3.479102 -0.630357 1.109461 10 1 0 2.197633 0.174319 -0.885240 11 1 0 1.142394 -1.226803 -0.771159 12 6 0 -0.196862 1.029151 0.146027 13 1 0 -0.339067 1.015844 -0.917410 14 1 0 -0.943591 1.523863 0.739592 15 1 0 0.384694 -0.484473 1.490500 16 1 0 1.466533 0.879546 1.423216 17 35 0 -2.057230 -0.879301 -0.064693 18 17 0 0.897066 3.125504 -0.164578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525058 0.000000 3 C 2.542555 1.527376 0.000000 4 C 3.907287 2.544753 1.527652 0.000000 5 H 4.224377 2.806821 2.173663 1.093503 0.000000 6 H 4.715478 3.496559 2.178973 1.092361 1.766279 7 H 4.230592 2.809639 2.174103 1.093479 1.765137 8 H 2.768099 2.152979 1.095526 2.158162 3.072974 9 H 2.761522 2.151982 1.095484 2.157577 2.519694 10 H 2.147006 1.095089 2.155614 2.772336 2.587529 11 H 2.146985 1.094567 2.157933 2.780191 3.137929 12 C 1.492869 2.530480 3.885608 5.074573 5.224348 13 H 2.247341 2.715184 4.223382 5.160895 5.181244 14 H 2.237479 3.524691 4.767954 6.052807 6.247589 15 H 1.092651 2.165763 2.804233 4.225673 4.777479 16 H 1.093346 2.163701 2.767957 4.196351 4.422810 17 Br 3.238427 3.833725 4.985829 5.966497 6.423825 18 Cl 3.070040 3.767297 4.913894 5.945346 5.701393 6 7 8 9 10 6 H 0.000000 7 H 1.766264 0.000000 8 H 2.502068 2.519813 0.000000 9 H 2.500190 3.072808 1.752558 0.000000 10 H 3.775718 3.132242 3.057526 2.503697 0.000000 11 H 3.783790 2.599431 2.504324 3.058216 1.757750 12 C 5.997968 5.250586 4.176429 4.146671 2.743694 13 H 6.178306 5.197869 4.641063 4.625645 2.672835 14 H 6.925909 6.245529 4.927794 4.933323 3.785319 15 H 4.910312 4.443442 2.582554 3.121191 3.060212 16 H 4.869871 4.756780 3.075530 2.535485 2.522067 17 Br 6.848035 5.681553 4.810610 5.664943 4.459515 18 Cl 6.815965 6.409117 5.556852 4.732502 3.304592 11 12 13 14 15 11 H 0.000000 12 C 2.779238 0.000000 13 H 2.691762 1.072985 0.000000 14 H 3.768271 1.074552 1.835535 0.000000 15 H 2.498052 2.106388 2.927936 2.522224 0.000000 16 H 3.058930 2.102492 2.959273 2.586732 1.742254 17 Br 3.295064 2.673492 2.696439 2.768079 2.921901 18 Cl 4.401216 2.384922 2.558407 2.602075 4.004216 16 17 18 16 H 0.000000 17 Br 4.210026 0.000000 18 Cl 2.808863 4.977580 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9450473 0.6351114 0.3963457 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.5311174457 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.5031860526 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.867172 0.210902 0.799447 2 C 2 1.9255 1.100 1.759802 -0.541636 -0.181726 3 C 3 1.9255 1.100 2.875458 -1.321491 0.511104 4 C 4 1.9255 1.100 3.775541 -2.067454 -0.472314 5 H 5 1.4430 1.100 4.251290 -1.373646 -1.170913 6 H 6 1.4430 1.100 4.566358 -2.614653 0.045793 7 H 7 1.4430 1.100 3.200666 -2.787782 -1.060824 8 H 8 1.4430 1.100 2.433585 -2.032737 1.217543 9 H 9 1.4430 1.100 3.479102 -0.630357 1.109461 10 H 10 1.4430 1.100 2.197633 0.174319 -0.885240 11 H 11 1.4430 1.100 1.142394 -1.226803 -0.771159 12 C 12 1.9255 1.100 -0.196862 1.029151 0.146027 13 H 13 1.4430 1.100 -0.339067 1.015844 -0.917410 14 H 14 1.4430 1.100 -0.943591 1.523863 0.739592 15 H 15 1.4430 1.100 0.384694 -0.484473 1.490500 16 H 16 1.4430 1.100 1.466533 0.879546 1.423216 17 Br 17 2.0945 1.100 -2.057230 -0.879301 -0.064693 18 Cl 18 1.9735 1.100 0.897066 3.125504 -0.164578 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.06D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000108 0.000126 0.000007 Rot= 1.000000 -0.000004 0.000002 0.000010 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7776300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 960 248. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 848 493. Error on total polarization charges = 0.03278 SCF Done: E(RB3LYP) = -3231.79540946 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.72650635D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.06D-01 1.87D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.31D-03 1.69D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.36D-04 1.47D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.46D-07 1.25D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.13D-09 5.84D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.43D-12 1.64D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 6.27D-15 9.47D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001083501 0.001566082 -0.000041232 2 6 0.000293293 0.000501365 -0.000010790 3 6 -0.000048669 -0.000020478 -0.000004204 4 6 -0.000061837 -0.000054149 0.000001518 5 1 0.000002989 -0.000002377 0.000007622 6 1 -0.000011187 -0.000012583 0.000001153 7 1 -0.000005175 0.000002489 -0.000008442 8 1 -0.000022954 0.000000227 -0.000009934 9 1 0.000005174 -0.000019501 0.000010822 10 1 0.000070743 -0.000003966 -0.000021213 11 1 -0.000029171 0.000075086 0.000019382 12 6 0.004507654 0.006357705 -0.000320471 13 1 -0.000002591 -0.000014129 0.000069049 14 1 0.000115744 0.000092289 -0.000020953 15 1 -0.000210342 0.000151885 -0.000216242 16 1 0.000186278 -0.000156837 0.000192169 17 35 -0.003789662 -0.003202295 -0.000532945 18 17 -0.002083788 -0.005260813 0.000884711 ------------------------------------------------------------------- Cartesian Forces: Max 0.006357705 RMS 0.001507821 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: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 0.55332 # 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 0.868839 0.213334 0.799358 2 6 0 1.760252 -0.540858 -0.181743 3 6 0 2.875381 -1.321520 0.511097 4 6 0 3.775443 -2.067538 -0.472312 5 1 0 4.251341 -1.373691 -1.170775 6 1 0 4.566150 -2.614883 0.045814 7 1 0 3.200568 -2.787737 -1.060977 8 1 0 2.433163 -2.032729 1.217361 9 1 0 3.479198 -0.630712 1.109658 10 1 0 2.198934 0.174247 -0.885635 11 1 0 1.141852 -1.225422 -0.770799 12 6 0 -0.189865 1.038976 0.145566 13 1 0 -0.339210 1.015595 -0.916820 14 1 0 -0.941715 1.525737 0.739402 15 1 0 0.380728 -0.481793 1.486640 16 1 0 1.470062 0.876785 1.426852 17 35 0 -2.058115 -0.880049 -0.064817 18 17 0 0.895953 3.122692 -0.164106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525117 0.000000 3 C 2.542653 1.527407 0.000000 4 C 3.907412 2.544834 1.527660 0.000000 5 H 4.223908 2.806657 2.173633 1.093505 0.000000 6 H 4.715586 3.496631 2.178985 1.092364 1.766282 7 H 4.231340 2.809988 2.174156 1.093479 1.765136 8 H 2.768869 2.153133 1.095530 2.158222 3.072995 9 H 2.760919 2.151875 1.095484 2.157512 2.519642 10 H 2.147063 1.095117 2.155402 2.771609 2.586464 11 H 2.147079 1.094547 2.158151 2.781018 3.138613 12 C 1.493312 2.531000 3.886037 5.075024 5.222837 13 H 2.246836 2.714889 4.223109 5.160782 5.181346 14 H 2.236985 3.524194 4.767517 6.052393 6.246863 15 H 1.092616 2.165658 2.807155 4.228022 4.779015 16 H 1.093337 2.163677 2.765153 4.194120 4.421292 17 Br 3.241812 3.835185 4.986578 5.967125 6.424645 18 Cl 3.064859 3.764163 4.911727 5.943480 5.699955 6 7 8 9 10 6 H 0.000000 7 H 1.766261 0.000000 8 H 2.502211 2.519876 0.000000 9 H 2.500032 3.072791 1.752553 0.000000 10 H 3.774990 3.131672 3.057482 2.503642 0.000000 11 H 3.784611 2.600644 2.504398 3.058265 1.757750 12 C 5.998359 5.253049 4.179042 4.144798 2.741804 13 H 6.178154 5.197706 4.640373 4.625708 2.674138 14 H 6.925487 6.245473 4.927568 4.932731 3.785623 15 H 4.913635 4.445136 2.586581 3.124869 3.060057 16 H 4.866700 4.755278 3.071925 2.531755 2.524363 17 Br 6.848560 5.682021 4.810845 5.665986 4.461810 18 Cl 6.814263 6.406935 5.554263 4.731139 3.303286 11 12 13 14 15 11 H 0.000000 12 C 2.782210 0.000000 13 H 2.690171 1.073087 0.000000 14 H 3.767072 1.074642 1.834756 0.000000 15 H 2.495661 2.106370 2.921832 2.517419 0.000000 16 H 3.058866 2.103178 2.964040 2.590443 1.742399 17 Br 3.295069 2.686499 2.697036 2.771448 2.917805 18 Cl 4.397117 2.369972 2.555791 2.596847 3.997841 16 17 18 16 H 0.000000 17 Br 4.214211 0.000000 18 Cl 2.811556 4.975772 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9455545 0.6349251 0.3963563 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.4921783562 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.4642555535 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.868839 0.213334 0.799358 2 C 2 1.9255 1.100 1.760252 -0.540858 -0.181743 3 C 3 1.9255 1.100 2.875381 -1.321520 0.511097 4 C 4 1.9255 1.100 3.775443 -2.067538 -0.472312 5 H 5 1.4430 1.100 4.251341 -1.373691 -1.170775 6 H 6 1.4430 1.100 4.566150 -2.614883 0.045814 7 H 7 1.4430 1.100 3.200568 -2.787737 -1.060977 8 H 8 1.4430 1.100 2.433163 -2.032729 1.217361 9 H 9 1.4430 1.100 3.479198 -0.630712 1.109658 10 H 10 1.4430 1.100 2.198934 0.174247 -0.885635 11 H 11 1.4430 1.100 1.141852 -1.225422 -0.770799 12 C 12 1.9255 1.100 -0.189865 1.038976 0.145566 13 H 13 1.4430 1.100 -0.339210 1.015595 -0.916820 14 H 14 1.4430 1.100 -0.941715 1.525737 0.739402 15 H 15 1.4430 1.100 0.380728 -0.481793 1.486640 16 H 16 1.4430 1.100 1.470062 0.876785 1.426852 17 Br 17 2.0945 1.100 -2.058115 -0.880049 -0.064817 18 Cl 18 1.9735 1.100 0.895953 3.122692 -0.164106 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.06D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000107 0.000126 0.000007 Rot= 1.000000 -0.000004 0.000002 0.000010 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7805307. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1001. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 841 498. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1445 641. Error on total polarization charges = 0.03282 SCF Done: E(RB3LYP) = -3231.79567187 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.72820509D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.06D-01 1.86D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.31D-03 1.68D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.37D-04 1.39D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.62D-07 1.26D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.17D-09 5.48D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.56D-12 1.70D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 6.58D-15 9.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001249686 0.001837260 -0.000058185 2 6 0.000335459 0.000588221 -0.000011619 3 6 -0.000059144 -0.000019830 -0.000005800 4 6 -0.000074785 -0.000063219 0.000002247 5 1 0.000003118 -0.000003015 0.000008590 6 1 -0.000013133 -0.000014458 0.000001421 7 1 -0.000006277 0.000002644 -0.000009490 8 1 -0.000026734 0.000000750 -0.000011354 9 1 0.000005991 -0.000022293 0.000012266 10 1 0.000082011 -0.000004994 -0.000025261 11 1 -0.000034172 0.000087412 0.000022744 12 6 0.005236407 0.007407441 -0.000382202 13 1 -0.000001397 -0.000012843 0.000078682 14 1 0.000136104 0.000109015 -0.000023244 15 1 -0.000245983 0.000178898 -0.000252507 16 1 0.000215038 -0.000179751 0.000221817 17 35 -0.004343437 -0.003672301 -0.000611638 18 17 -0.002458751 -0.006218938 0.001043532 ------------------------------------------------------------------- Cartesian Forces: Max 0.007407441 RMS 0.001757124 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: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 0.64554 # 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 0.870489 0.215782 0.799258 2 6 0 1.760694 -0.540075 -0.181758 3 6 0 2.875301 -1.321544 0.511088 4 6 0 3.775343 -2.067622 -0.472309 5 1 0 4.251388 -1.373740 -1.170641 6 1 0 4.565941 -2.615109 0.045837 7 1 0 3.200468 -2.787697 -1.061125 8 1 0 2.432740 -2.032714 1.217183 9 1 0 3.479293 -0.631062 1.109850 10 1 0 2.200229 0.174169 -0.886037 11 1 0 1.141308 -1.224042 -0.770438 12 6 0 -0.182898 1.048798 0.145087 13 1 0 -0.339311 1.015401 -0.916134 14 1 0 -0.939772 1.527603 0.739198 15 1 0 0.376765 -0.479061 1.482750 16 1 0 1.473536 0.874051 1.430431 17 35 0 -2.058985 -0.880784 -0.064940 18 17 0 0.894826 3.119841 -0.163627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525181 0.000000 3 C 2.542771 1.527442 0.000000 4 C 3.907556 2.544922 1.527670 0.000000 5 H 4.223454 2.806501 2.173604 1.093508 0.000000 6 H 4.715714 3.496710 2.178998 1.092366 1.766284 7 H 4.232105 2.810345 2.174211 1.093478 1.765135 8 H 2.769662 2.153289 1.095533 2.158282 3.073017 9 H 2.760339 2.151769 1.095485 2.157447 2.519592 10 H 2.147129 1.095146 2.155189 2.770881 2.585397 11 H 2.147180 1.094529 2.158367 2.781842 3.139295 12 C 1.493814 2.531579 3.886523 5.075521 5.221372 13 H 2.246236 2.714559 4.222796 5.160657 5.181437 14 H 2.236409 3.523629 4.767017 6.051916 6.246072 15 H 1.092580 2.165541 2.810086 4.230379 4.780548 16 H 1.093327 2.163646 2.762386 4.191917 4.419797 17 Br 3.245168 3.836623 4.987310 5.967739 6.425449 18 Cl 3.059625 3.760989 4.909524 5.941585 5.698496 6 7 8 9 10 6 H 0.000000 7 H 1.766259 0.000000 8 H 2.502355 2.519938 0.000000 9 H 2.499874 3.072776 1.752548 0.000000 10 H 3.774262 3.131099 3.057439 2.503591 0.000000 11 H 3.785431 2.601856 2.504473 3.058313 1.757746 12 C 5.998794 5.255549 4.181707 4.142986 2.739979 13 H 6.177984 5.197558 4.639646 4.625709 2.675414 14 H 6.925004 6.245362 4.927288 4.932073 3.785865 15 H 4.916972 4.446841 2.590637 3.128552 3.059883 16 H 4.863569 4.753792 3.068360 2.528082 2.526647 17 Br 6.849073 5.682477 4.811068 5.667011 4.464082 18 Cl 6.812534 6.404724 5.551634 4.729745 3.301959 11 12 13 14 15 11 H 0.000000 12 C 2.785230 0.000000 13 H 2.688599 1.073205 0.000000 14 H 3.765825 1.074746 1.833855 0.000000 15 H 2.493267 2.106400 2.915618 2.512536 0.000000 16 H 3.058790 2.103906 2.968630 2.594029 1.742571 17 Br 3.295061 2.699464 2.697653 2.774816 2.913693 18 Cl 4.392982 2.354997 2.553043 2.591537 3.991371 16 17 18 16 H 0.000000 17 Br 4.218328 0.000000 18 Cl 2.814161 4.973906 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9460739 0.6347452 0.3963709 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.4597918016 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.4318784319 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.870489 0.215782 0.799258 2 C 2 1.9255 1.100 1.760694 -0.540075 -0.181758 3 C 3 1.9255 1.100 2.875301 -1.321544 0.511088 4 C 4 1.9255 1.100 3.775343 -2.067622 -0.472309 5 H 5 1.4430 1.100 4.251388 -1.373740 -1.170641 6 H 6 1.4430 1.100 4.565941 -2.615109 0.045837 7 H 7 1.4430 1.100 3.200468 -2.787697 -1.061125 8 H 8 1.4430 1.100 2.432740 -2.032714 1.217183 9 H 9 1.4430 1.100 3.479293 -0.631062 1.109850 10 H 10 1.4430 1.100 2.200229 0.174169 -0.886037 11 H 11 1.4430 1.100 1.141308 -1.224042 -0.770438 12 C 12 1.9255 1.100 -0.182898 1.048798 0.145087 13 H 13 1.4430 1.100 -0.339311 1.015401 -0.916134 14 H 14 1.4430 1.100 -0.939772 1.527603 0.739198 15 H 15 1.4430 1.100 0.376765 -0.479061 1.482750 16 H 16 1.4430 1.100 1.473536 0.874051 1.430431 17 Br 17 2.0945 1.100 -2.058985 -0.880784 -0.064940 18 Cl 18 1.9735 1.100 0.894826 3.119841 -0.163627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.07D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000106 0.000127 0.000007 Rot= 1.000000 -0.000003 0.000002 0.000010 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7805307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 1087 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 855 548. Error on total polarization charges = 0.03286 SCF Done: E(RB3LYP) = -3231.79597426 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.72998828D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.06D-01 1.86D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.32D-03 1.68D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.38D-04 1.36D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.77D-07 1.27D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.21D-09 5.14D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.69D-12 1.74D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 6.86D-15 9.74D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001411413 0.002109532 -0.000077105 2 6 0.000376438 0.000676207 -0.000012317 3 6 -0.000070299 -0.000018549 -0.000007593 4 6 -0.000088047 -0.000072021 0.000003080 5 1 0.000003237 -0.000003648 0.000009557 6 1 -0.000015107 -0.000016316 0.000001701 7 1 -0.000007399 0.000002818 -0.000010536 8 1 -0.000030569 0.000001322 -0.000012793 9 1 0.000006760 -0.000025058 0.000013713 10 1 0.000093199 -0.000006042 -0.000029371 11 1 -0.000039076 0.000099739 0.000026016 12 6 0.005951434 0.008445221 -0.000446442 13 1 0.000001008 -0.000009931 0.000089804 14 1 0.000157775 0.000125877 -0.000025658 15 1 -0.000281006 0.000206540 -0.000288846 16 1 0.000242569 -0.000201918 0.000250229 17 35 -0.004874649 -0.004122980 -0.000687755 18 17 -0.002837685 -0.007190795 0.001204317 ------------------------------------------------------------------- Cartesian Forces: Max 0.008445221 RMS 0.002004126 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: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 0.73777 # 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 0.872123 0.218245 0.799149 2 6 0 1.761129 -0.539285 -0.181772 3 6 0 2.875217 -1.321563 0.511079 4 6 0 3.775239 -2.067705 -0.472305 5 1 0 4.251431 -1.373792 -1.170510 6 1 0 4.565730 -2.615333 0.045861 7 1 0 3.200364 -2.787658 -1.061270 8 1 0 2.432316 -2.032693 1.217006 9 1 0 3.479386 -0.631407 1.110038 10 1 0 2.201519 0.174087 -0.886448 11 1 0 1.140764 -1.222660 -0.770076 12 6 0 -0.175961 1.058616 0.144590 13 1 0 -0.339362 1.015273 -0.915353 14 1 0 -0.937757 1.529466 0.738980 15 1 0 0.372809 -0.476277 1.478833 16 1 0 1.476956 0.871346 1.433956 17 35 0 -2.059841 -0.881509 -0.065061 18 17 0 0.893687 3.116952 -0.163144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525251 0.000000 3 C 2.542908 1.527481 0.000000 4 C 3.907716 2.545018 1.527681 0.000000 5 H 4.223016 2.806352 2.173577 1.093511 0.000000 6 H 4.715861 3.496796 2.179014 1.092369 1.766287 7 H 4.232886 2.810711 2.174267 1.093477 1.765133 8 H 2.770475 2.153449 1.095537 2.158342 3.073038 9 H 2.759780 2.151667 1.095485 2.157381 2.519542 10 H 2.147203 1.095176 2.154976 2.770151 2.584329 11 H 2.147288 1.094512 2.158581 2.782666 3.139975 12 C 1.494373 2.532215 3.887062 5.076063 5.219952 13 H 2.245544 2.714194 4.222444 5.160522 5.181517 14 H 2.235752 3.522996 4.766454 6.051379 6.245217 15 H 1.092541 2.165413 2.813024 4.232743 4.782077 16 H 1.093317 2.163610 2.759653 4.189744 4.418325 17 Br 3.248497 3.838040 4.988025 5.968339 6.426237 18 Cl 3.054337 3.757774 4.907286 5.939663 5.697018 6 7 8 9 10 6 H 0.000000 7 H 1.766256 0.000000 8 H 2.502500 2.520002 0.000000 9 H 2.499716 3.072760 1.752542 0.000000 10 H 3.773534 3.130525 3.057395 2.503542 0.000000 11 H 3.786250 2.603069 2.504547 3.058360 1.757739 12 C 5.999273 5.258088 4.184421 4.141235 2.738219 13 H 6.177796 5.197426 4.638885 4.625646 2.676660 14 H 6.924460 6.245199 4.926955 4.931350 3.786043 15 H 4.920321 4.448558 2.594717 3.132235 3.059691 16 H 4.860480 4.752325 3.064837 2.524463 2.528920 17 Br 6.849573 5.682921 4.811278 5.668020 4.466336 18 Cl 6.810777 6.402485 5.548967 4.728322 3.300614 11 12 13 14 15 11 H 0.000000 12 C 2.788296 0.000000 13 H 2.687047 1.073339 0.000000 14 H 3.764531 1.074864 1.832836 0.000000 15 H 2.490870 2.106478 2.909302 2.507583 0.000000 16 H 3.058699 2.104678 2.973042 2.597490 1.742769 17 Br 3.295042 2.712387 2.698301 2.778193 2.909572 18 Cl 4.388809 2.339999 2.550153 2.586141 3.984808 16 17 18 16 H 0.000000 17 Br 4.222380 0.000000 18 Cl 2.816678 4.971985 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9466051 0.6345712 0.3963893 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.4338231372 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.4059197229 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.872123 0.218245 0.799149 2 C 2 1.9255 1.100 1.761129 -0.539285 -0.181772 3 C 3 1.9255 1.100 2.875217 -1.321563 0.511079 4 C 4 1.9255 1.100 3.775239 -2.067705 -0.472305 5 H 5 1.4430 1.100 4.251431 -1.373792 -1.170510 6 H 6 1.4430 1.100 4.565730 -2.615333 0.045861 7 H 7 1.4430 1.100 3.200364 -2.787658 -1.061270 8 H 8 1.4430 1.100 2.432316 -2.032693 1.217006 9 H 9 1.4430 1.100 3.479386 -0.631407 1.110038 10 H 10 1.4430 1.100 2.201519 0.174087 -0.886448 11 H 11 1.4430 1.100 1.140764 -1.222660 -0.770076 12 C 12 1.9255 1.100 -0.175961 1.058616 0.144590 13 H 13 1.4430 1.100 -0.339362 1.015273 -0.915353 14 H 14 1.4430 1.100 -0.937757 1.529466 0.738980 15 H 15 1.4430 1.100 0.372809 -0.476277 1.478833 16 H 16 1.4430 1.100 1.476956 0.871346 1.433956 17 Br 17 2.0945 1.100 -2.059841 -0.881509 -0.065061 18 Cl 18 1.9735 1.100 0.893687 3.116952 -0.163144 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.07D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000105 0.000128 0.000006 Rot= 1.000000 -0.000003 0.000002 0.000010 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7795632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1302 99. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 988 210. Error on total polarization charges = 0.03291 SCF Done: E(RB3LYP) = -3231.79631619 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.73185356D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.06D-01 1.84D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.32D-03 1.67D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.38D-04 1.44D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.89D-07 1.28D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.24D-09 5.09D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.83D-12 1.77D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.10D-15 9.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001568544 0.002382362 -0.000097851 2 6 0.000416301 0.000765272 -0.000012921 3 6 -0.000082104 -0.000016619 -0.000009585 4 6 -0.000101611 -0.000080559 0.000004011 5 1 0.000003349 -0.000004278 0.000010524 6 1 -0.000017110 -0.000018158 0.000001997 7 1 -0.000008540 0.000003011 -0.000011579 8 1 -0.000034461 0.000001944 -0.000014255 9 1 0.000007485 -0.000027797 0.000015164 10 1 0.000104294 -0.000007094 -0.000033538 11 1 -0.000043872 0.000112060 0.000029195 12 6 0.006649982 0.009466459 -0.000512516 13 1 0.000004785 -0.000005184 0.000102272 14 1 0.000180747 0.000143007 -0.000028180 15 1 -0.000315172 0.000234792 -0.000325095 16 1 0.000268852 -0.000223184 0.000277298 17 35 -0.005383150 -0.004554125 -0.000761316 18 17 -0.003218319 -0.008171909 0.001366375 ------------------------------------------------------------------- Cartesian Forces: Max 0.009466459 RMS 0.002247980 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: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 0.82999 # 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 0.873743 0.220726 0.799031 2 6 0 1.761558 -0.538487 -0.181786 3 6 0 2.875131 -1.321578 0.511069 4 6 0 3.775132 -2.067789 -0.472301 5 1 0 4.251471 -1.373845 -1.170381 6 1 0 4.565517 -2.615557 0.045886 7 1 0 3.200257 -2.787622 -1.061412 8 1 0 2.431889 -2.032667 1.216830 9 1 0 3.479479 -0.631748 1.110225 10 1 0 2.202808 0.174001 -0.886865 11 1 0 1.140220 -1.221275 -0.769715 12 6 0 -0.169054 1.068427 0.144077 13 1 0 -0.339355 1.015221 -0.914481 14 1 0 -0.935667 1.531336 0.738750 15 1 0 0.368862 -0.473441 1.474889 16 1 0 1.480324 0.868671 1.437426 17 35 0 -2.060684 -0.882222 -0.065181 18 17 0 0.892535 3.114025 -0.162654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525326 0.000000 3 C 2.543065 1.527522 0.000000 4 C 3.907895 2.545121 1.527694 0.000000 5 H 4.222593 2.806210 2.173550 1.093514 0.000000 6 H 4.716028 3.496890 2.179032 1.092372 1.766289 7 H 4.233683 2.811086 2.174324 1.093477 1.765131 8 H 2.771309 2.153611 1.095540 2.158402 3.073061 9 H 2.759242 2.151567 1.095486 2.157316 2.519493 10 H 2.147287 1.095207 2.154761 2.769420 2.583260 11 H 2.147403 1.094496 2.158792 2.783487 3.140652 12 C 1.494987 2.532908 3.887656 5.076650 5.218576 13 H 2.244761 2.713796 4.222054 5.160375 5.181584 14 H 2.235016 3.522297 4.765830 6.050782 6.244298 15 H 1.092500 2.165272 2.815967 4.235111 4.783601 16 H 1.093308 2.163569 2.756957 4.187600 4.416876 17 Br 3.251802 3.839438 4.988724 5.968925 6.427011 18 Cl 3.048995 3.754519 4.905015 5.937713 5.695520 6 7 8 9 10 6 H 0.000000 7 H 1.766253 0.000000 8 H 2.502646 2.520065 0.000000 9 H 2.499558 3.072745 1.752536 0.000000 10 H 3.772804 3.129948 3.057351 2.503496 0.000000 11 H 3.787068 2.604281 2.504621 3.058406 1.757729 12 C 5.999795 5.260662 4.187182 4.139545 2.736525 13 H 6.177590 5.197312 4.638093 4.625520 2.677873 14 H 6.923858 6.244985 4.926572 4.930562 3.786160 15 H 4.923679 4.450286 2.598819 3.135917 3.059480 16 H 4.857431 4.750877 3.061356 2.520900 2.531181 17 Br 6.850061 5.683355 4.811475 5.669014 4.468572 18 Cl 6.808993 6.400217 5.546263 4.726872 3.299248 11 12 13 14 15 11 H 0.000000 12 C 2.791406 0.000000 13 H 2.685519 1.073489 0.000000 14 H 3.763195 1.074996 1.831703 0.000000 15 H 2.488472 2.106602 2.902891 2.502564 0.000000 16 H 3.058597 2.105494 2.977277 2.600825 1.742990 17 Br 3.295013 2.725268 2.698995 2.781588 2.905445 18 Cl 4.384598 2.324979 2.547112 2.580651 3.978153 16 17 18 16 H 0.000000 17 Br 4.226369 0.000000 18 Cl 2.819108 4.970010 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9471478 0.6344026 0.3964112 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.4141427175 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.3862494484 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.873743 0.220726 0.799031 2 C 2 1.9255 1.100 1.761558 -0.538487 -0.181786 3 C 3 1.9255 1.100 2.875131 -1.321578 0.511069 4 C 4 1.9255 1.100 3.775132 -2.067789 -0.472301 5 H 5 1.4430 1.100 4.251471 -1.373845 -1.170381 6 H 6 1.4430 1.100 4.565517 -2.615557 0.045886 7 H 7 1.4430 1.100 3.200257 -2.787622 -1.061412 8 H 8 1.4430 1.100 2.431889 -2.032667 1.216830 9 H 9 1.4430 1.100 3.479479 -0.631748 1.110225 10 H 10 1.4430 1.100 2.202808 0.174001 -0.886865 11 H 11 1.4430 1.100 1.140220 -1.221275 -0.769715 12 C 12 1.9255 1.100 -0.169054 1.068427 0.144077 13 H 13 1.4430 1.100 -0.339355 1.015221 -0.914481 14 H 14 1.4430 1.100 -0.935667 1.531336 0.738750 15 H 15 1.4430 1.100 0.368862 -0.473441 1.474889 16 H 16 1.4430 1.100 1.480324 0.868671 1.437426 17 Br 17 2.0945 1.100 -2.060684 -0.882222 -0.065181 18 Cl 18 1.9735 1.100 0.892535 3.114025 -0.162654 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.07D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000105 0.000129 0.000006 Rot= 1.000000 -0.000003 0.000002 0.000010 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7814988. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 38. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 768 295. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 1275 165. Error on total polarization charges = 0.03295 SCF Done: E(RB3LYP) = -3231.79669700 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.73379846D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.05D-01 1.83D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.31D-03 1.66D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.39D-04 1.50D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.99D-07 1.29D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.28D-09 5.38D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.95D-12 1.79D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.31D-15 9.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001720966 0.002655091 -0.000120246 2 6 0.000455133 0.000855347 -0.000013469 3 6 -0.000094530 -0.000014029 -0.000011771 4 6 -0.000115475 -0.000088833 0.000005037 5 1 0.000003455 -0.000004907 0.000011490 6 1 -0.000019143 -0.000019984 0.000002311 7 1 -0.000009704 0.000003224 -0.000012618 8 1 -0.000038413 0.000002616 -0.000015745 9 1 0.000008168 -0.000030512 0.000016622 10 1 0.000115276 -0.000008134 -0.000037752 11 1 -0.000048551 0.000124362 0.000032278 12 6 0.007328771 0.010465665 -0.000579655 13 1 0.000010046 0.000001556 0.000115938 14 1 0.000204971 0.000160488 -0.000030779 15 1 -0.000348264 0.000263573 -0.000361104 16 1 0.000293840 -0.000243388 0.000302930 17 35 -0.005868716 -0.004965423 -0.000832303 18 17 -0.003597831 -0.009156711 0.001528836 ------------------------------------------------------------------- Cartesian Forces: Max 0.010465665 RMS 0.002487628 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: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 0.92222 # 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 0.875350 0.223225 0.798902 2 6 0 1.761982 -0.537681 -0.181798 3 6 0 2.875040 -1.321589 0.511057 4 6 0 3.775022 -2.067872 -0.472296 5 1 0 4.251508 -1.373901 -1.170254 6 1 0 4.565301 -2.615779 0.045912 7 1 0 3.200147 -2.787586 -1.061552 8 1 0 2.431459 -2.032635 1.216654 9 1 0 3.479570 -0.632088 1.110410 10 1 0 2.204095 0.173911 -0.887290 11 1 0 1.139676 -1.219885 -0.769354 12 6 0 -0.162178 1.078231 0.143549 13 1 0 -0.339286 1.015252 -0.913522 14 1 0 -0.933499 1.533218 0.738509 15 1 0 0.364929 -0.470552 1.470919 16 1 0 1.483643 0.866026 1.440843 17 35 0 -2.061515 -0.882925 -0.065299 18 17 0 0.891372 3.111062 -0.162160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525408 0.000000 3 C 2.543240 1.527566 0.000000 4 C 3.908090 2.545231 1.527707 0.000000 5 H 4.222184 2.806073 2.173524 1.093517 0.000000 6 H 4.716215 3.496990 2.179052 1.092375 1.766292 7 H 4.234496 2.811468 2.174382 1.093477 1.765129 8 H 2.772165 2.153777 1.095544 2.158462 3.073083 9 H 2.758724 2.151469 1.095487 2.157250 2.519445 10 H 2.147380 1.095238 2.154545 2.768686 2.582188 11 H 2.147525 1.094481 2.159001 2.784308 3.141328 12 C 1.495656 2.533656 3.888302 5.077280 5.217246 13 H 2.243890 2.713365 4.221628 5.160219 5.181636 14 H 2.234203 3.521535 4.765147 6.050129 6.243317 15 H 1.092457 2.165119 2.818911 4.237482 4.785116 16 H 1.093299 2.163523 2.754297 4.185484 4.415448 17 Br 3.255087 3.840820 4.989408 5.969499 6.427772 18 Cl 3.043600 3.751223 4.902710 5.935737 5.694002 6 7 8 9 10 6 H 0.000000 7 H 1.766250 0.000000 8 H 2.502794 2.520129 0.000000 9 H 2.499400 3.072729 1.752529 0.000000 10 H 3.772073 3.129369 3.057307 2.503453 0.000000 11 H 3.787887 2.605495 2.504694 3.058450 1.757715 12 C 6.000358 5.263272 4.189987 4.137914 2.734899 13 H 6.177368 5.197218 4.637272 4.625331 2.679054 14 H 6.923198 6.244725 4.926141 4.929709 3.786216 15 H 4.927045 4.452024 2.602941 3.139594 3.059252 16 H 4.854423 4.749447 3.057917 2.517391 2.533433 17 Br 6.850537 5.683779 4.811658 5.669994 4.470795 18 Cl 6.807184 6.397921 5.543520 4.725397 3.297865 11 12 13 14 15 11 H 0.000000 12 C 2.794557 0.000000 13 H 2.684017 1.073653 0.000000 14 H 3.761818 1.075140 1.830460 0.000000 15 H 2.486073 2.106771 2.896393 2.497485 0.000000 16 H 3.058482 2.106355 2.981337 2.604034 1.743235 17 Br 3.294976 2.738108 2.699747 2.785009 2.901318 18 Cl 4.380347 2.309941 2.543911 2.575063 3.971405 16 17 18 16 H 0.000000 17 Br 4.230300 0.000000 18 Cl 2.821452 4.967984 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9477017 0.6342391 0.3964364 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.4006232056 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.3727399488 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.875350 0.223225 0.798902 2 C 2 1.9255 1.100 1.761982 -0.537681 -0.181798 3 C 3 1.9255 1.100 2.875040 -1.321589 0.511057 4 C 4 1.9255 1.100 3.775022 -2.067872 -0.472296 5 H 5 1.4430 1.100 4.251508 -1.373901 -1.170254 6 H 6 1.4430 1.100 4.565301 -2.615779 0.045912 7 H 7 1.4430 1.100 3.200147 -2.787586 -1.061552 8 H 8 1.4430 1.100 2.431459 -2.032635 1.216654 9 H 9 1.4430 1.100 3.479570 -0.632088 1.110410 10 H 10 1.4430 1.100 2.204095 0.173911 -0.887290 11 H 11 1.4430 1.100 1.139676 -1.219885 -0.769354 12 C 12 1.9255 1.100 -0.162178 1.078231 0.143549 13 H 13 1.4430 1.100 -0.339286 1.015252 -0.913522 14 H 14 1.4430 1.100 -0.933499 1.533218 0.738509 15 H 15 1.4430 1.100 0.364929 -0.470552 1.470919 16 H 16 1.4430 1.100 1.483643 0.866026 1.440843 17 Br 17 2.0945 1.100 -2.061515 -0.882925 -0.065299 18 Cl 18 1.9735 1.100 0.891372 3.111062 -0.162160 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.07D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000105 0.000130 0.000006 Rot= 1.000000 -0.000003 0.000002 0.000010 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7805307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1024. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 926 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1024. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1006 202. Error on total polarization charges = 0.03300 SCF Done: E(RB3LYP) = -3231.79711588 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.73581975D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.05D-01 1.81D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.31D-03 1.65D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.39D-04 1.55D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 1.01D-06 1.29D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.31D-09 5.70D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.07D-12 1.80D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.41D-15 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001868500 0.002926936 -0.000144193 2 6 0.000493050 0.000946371 -0.000014015 3 6 -0.000107540 -0.000010764 -0.000014145 4 6 -0.000129639 -0.000096841 0.000006157 5 1 0.000003559 -0.000005537 0.000012456 6 1 -0.000021211 -0.000021796 0.000002643 7 1 -0.000010891 0.000003458 -0.000013653 8 1 -0.000042429 0.000003341 -0.000017264 9 1 0.000008810 -0.000033204 0.000018091 10 1 0.000126129 -0.000009143 -0.000042003 11 1 -0.000053099 0.000136635 0.000035260 12 6 0.007984095 0.011436712 -0.000647034 13 1 0.000016863 0.000010393 0.000130628 14 1 0.000230354 0.000178373 -0.000033411 15 1 -0.000380089 0.000292732 -0.000396725 16 1 0.000317484 -0.000262432 0.000327124 17 35 -0.006331025 -0.005356664 -0.000900496 18 17 -0.003972921 -0.010138571 0.001690581 ------------------------------------------------------------------- Cartesian Forces: Max 0.011436712 RMS 0.002721830 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: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 1.01444 # 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 0.876946 0.225744 0.798765 2 6 0 1.762403 -0.536865 -0.181810 3 6 0 2.874946 -1.321597 0.511044 4 6 0 3.774910 -2.067954 -0.472291 5 1 0 4.251544 -1.373958 -1.170127 6 1 0 4.565083 -2.616001 0.045939 7 1 0 3.200035 -2.787550 -1.061691 8 1 0 2.431023 -2.032599 1.216477 9 1 0 3.479659 -0.632426 1.110595 10 1 0 2.205384 0.173820 -0.887723 11 1 0 1.139133 -1.218487 -0.768994 12 6 0 -0.155332 1.088024 0.143008 13 1 0 -0.339148 1.015374 -0.912478 14 1 0 -0.931249 1.535119 0.738258 15 1 0 0.361010 -0.467610 1.466924 16 1 0 1.486914 0.863414 1.444210 17 35 0 -2.062335 -0.883619 -0.065415 18 17 0 0.890199 3.108064 -0.161660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525495 0.000000 3 C 2.543433 1.527613 0.000000 4 C 3.908303 2.545348 1.527721 0.000000 5 H 4.221788 2.805943 2.173500 1.093520 0.000000 6 H 4.716420 3.497097 2.179075 1.092379 1.766294 7 H 4.235325 2.811860 2.174442 1.093477 1.765127 8 H 2.773041 2.153945 1.095549 2.158522 3.073106 9 H 2.758226 2.151374 1.095488 2.157184 2.519398 10 H 2.147483 1.095270 2.154329 2.767950 2.581112 11 H 2.147653 1.094467 2.159207 2.785129 3.142002 12 C 1.496376 2.534459 3.888999 5.077952 5.215959 13 H 2.242934 2.712903 4.221167 5.160053 5.181674 14 H 2.233314 3.520711 4.764407 6.049421 6.242275 15 H 1.092413 2.164954 2.821857 4.239855 4.786623 16 H 1.093290 2.163474 2.751673 4.183398 4.414043 17 Br 3.258353 3.842188 4.990078 5.970061 6.428521 18 Cl 3.038151 3.747887 4.900372 5.933735 5.692466 6 7 8 9 10 6 H 0.000000 7 H 1.766248 0.000000 8 H 2.502943 2.520194 0.000000 9 H 2.499240 3.072714 1.752522 0.000000 10 H 3.771340 3.128787 3.057262 2.503414 0.000000 11 H 3.788706 2.606711 2.504766 3.058494 1.757699 12 C 6.000962 5.265915 4.192834 4.136343 2.733341 13 H 6.177130 5.197145 4.636425 4.625079 2.680200 14 H 6.922482 6.244420 4.925665 4.928793 3.786213 15 H 4.930417 4.453771 2.607081 3.143264 3.059004 16 H 4.851455 4.748038 3.054521 2.513935 2.535675 17 Br 6.851001 5.684193 4.811827 5.670961 4.473007 18 Cl 6.805350 6.395597 5.540741 4.723897 3.296463 11 12 13 14 15 11 H 0.000000 12 C 2.797746 0.000000 13 H 2.682544 1.073832 0.000000 14 H 3.760404 1.075297 1.829111 0.000000 15 H 2.483671 2.106979 2.889813 2.492350 0.000000 16 H 3.058355 2.107261 2.985226 2.607118 1.743502 17 Br 3.294929 2.750905 2.700567 2.788465 2.897194 18 Cl 4.376056 2.294889 2.540545 2.569373 3.964564 16 17 18 16 H 0.000000 17 Br 4.234178 0.000000 18 Cl 2.823711 4.965909 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9482664 0.6340801 0.3964648 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.3931299435 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.3652562762 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.876946 0.225744 0.798765 2 C 2 1.9255 1.100 1.762403 -0.536865 -0.181810 3 C 3 1.9255 1.100 2.874946 -1.321597 0.511044 4 C 4 1.9255 1.100 3.774910 -2.067954 -0.472291 5 H 5 1.4430 1.100 4.251544 -1.373958 -1.170127 6 H 6 1.4430 1.100 4.565083 -2.616001 0.045939 7 H 7 1.4430 1.100 3.200035 -2.787550 -1.061691 8 H 8 1.4430 1.100 2.431023 -2.032599 1.216477 9 H 9 1.4430 1.100 3.479659 -0.632426 1.110595 10 H 10 1.4430 1.100 2.205384 0.173820 -0.887723 11 H 11 1.4430 1.100 1.139133 -1.218487 -0.768994 12 C 12 1.9255 1.100 -0.155332 1.088024 0.143008 13 H 13 1.4430 1.100 -0.339148 1.015374 -0.912478 14 H 14 1.4430 1.100 -0.931249 1.535119 0.738258 15 H 15 1.4430 1.100 0.361010 -0.467610 1.466924 16 H 16 1.4430 1.100 1.486914 0.863414 1.444210 17 Br 17 2.0945 1.100 -2.062335 -0.883619 -0.065415 18 Cl 18 1.9735 1.100 0.890199 3.108064 -0.161660 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.07D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000105 0.000132 0.000006 Rot= 1.000000 -0.000003 0.000002 0.000010 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7795632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 998 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 943 321. Error on total polarization charges = 0.03304 SCF Done: E(RB3LYP) = -3231.79757176 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.73791368D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.05D-01 1.79D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.30D-03 1.63D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.39D-04 1.60D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 1.01D-06 1.30D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.34D-09 5.95D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.17D-12 1.78D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.54D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002010922 0.003196942 -0.000169496 2 6 0.000530173 0.001038280 -0.000014624 3 6 -0.000121097 -0.000006806 -0.000016698 4 6 -0.000144108 -0.000104579 0.000007369 5 1 0.000003662 -0.000006168 0.000013423 6 1 -0.000023317 -0.000023593 0.000002997 7 1 -0.000012107 0.000003716 -0.000014683 8 1 -0.000046513 0.000004121 -0.000018819 9 1 0.000009414 -0.000035874 0.000019575 10 1 0.000136836 -0.000010098 -0.000046278 11 1 -0.000057498 0.000148870 0.000038137 12 6 0.008611952 0.012372949 -0.000713751 13 1 0.000025248 0.000021389 0.000146135 14 1 0.000256778 0.000196681 -0.000036017 15 1 -0.000410339 0.000322121 -0.000431647 16 1 0.000339628 -0.000280136 0.000349706 17 35 -0.006769840 -0.005727751 -0.000965824 18 17 -0.004339794 -0.011110064 0.001850495 ------------------------------------------------------------------- Cartesian Forces: Max 0.012372949 RMS 0.002949210 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: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 1.10667 # 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 0.878532 0.228285 0.798618 2 6 0 1.762822 -0.536038 -0.181822 3 6 0 2.874849 -1.321600 0.511031 4 6 0 3.774794 -2.068037 -0.472285 5 1 0 4.251577 -1.374017 -1.170001 6 1 0 4.564861 -2.616223 0.045968 7 1 0 3.199919 -2.787515 -1.061829 8 1 0 2.430582 -2.032558 1.216299 9 1 0 3.479748 -0.632764 1.110779 10 1 0 2.206675 0.173726 -0.888162 11 1 0 1.138590 -1.217081 -0.768634 12 6 0 -0.148516 1.097806 0.142454 13 1 0 -0.338938 1.015594 -0.911352 14 1 0 -0.928915 1.537045 0.737999 15 1 0 0.357110 -0.464612 1.462905 16 1 0 1.490139 0.860835 1.447528 17 35 0 -2.063145 -0.884304 -0.065531 18 17 0 0.889016 3.105031 -0.161155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525588 0.000000 3 C 2.543645 1.527663 0.000000 4 C 3.908532 2.545471 1.527737 0.000000 5 H 4.221405 2.805817 2.173476 1.093523 0.000000 6 H 4.716643 3.497210 2.179099 1.092383 1.766296 7 H 4.236171 2.812260 2.174503 1.093477 1.765124 8 H 2.773937 2.154116 1.095553 2.158583 3.073130 9 H 2.757748 2.151281 1.095490 2.157117 2.519352 10 H 2.147596 1.095303 2.154112 2.767210 2.580032 11 H 2.147787 1.094455 2.159412 2.785950 3.142676 12 C 1.497146 2.535314 3.889744 5.078664 5.214717 13 H 2.241894 2.712411 4.220672 5.159879 5.181695 14 H 2.232352 3.519828 4.763610 6.048659 6.241173 15 H 1.092366 2.164775 2.824800 4.242227 4.788119 16 H 1.093283 2.163421 2.749085 4.181342 4.412659 17 Br 3.261606 3.843544 4.990735 5.970612 6.429260 18 Cl 3.032646 3.744509 4.898002 5.931707 5.690910 6 7 8 9 10 6 H 0.000000 7 H 1.766245 0.000000 8 H 2.503095 2.520259 0.000000 9 H 2.499080 3.072700 1.752515 0.000000 10 H 3.770604 3.128202 3.057218 2.503379 0.000000 11 H 3.789526 2.607931 2.504836 3.058536 1.757679 12 C 6.001604 5.268590 4.195721 4.134831 2.731853 13 H 6.176876 5.197094 4.635555 4.624766 2.681310 14 H 6.921713 6.244075 4.925146 4.927813 3.786154 15 H 4.933792 4.455527 2.611236 3.146924 3.058739 16 H 4.848527 4.746649 3.051168 2.510534 2.537911 17 Br 6.851455 5.684599 4.811981 5.671917 4.475211 18 Cl 6.803490 6.393245 5.537926 4.722374 3.295043 11 12 13 14 15 11 H 0.000000 12 C 2.800969 0.000000 13 H 2.681100 1.074024 0.000000 14 H 3.758953 1.075465 1.827661 0.000000 15 H 2.481267 2.107225 2.883156 2.487163 0.000000 16 H 3.058218 2.108214 2.988945 2.610079 1.743789 17 Br 3.294875 2.763661 2.701466 2.791965 2.893077 18 Cl 4.371723 2.279825 2.537008 2.563577 3.957631 16 17 18 16 H 0.000000 17 Br 4.238005 0.000000 18 Cl 2.825885 4.963788 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9488417 0.6339251 0.3964960 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.3915239996 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.3636592598 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.878532 0.228285 0.798618 2 C 2 1.9255 1.100 1.762822 -0.536038 -0.181822 3 C 3 1.9255 1.100 2.874849 -1.321600 0.511031 4 C 4 1.9255 1.100 3.774794 -2.068037 -0.472285 5 H 5 1.4430 1.100 4.251577 -1.374017 -1.170001 6 H 6 1.4430 1.100 4.564861 -2.616223 0.045968 7 H 7 1.4430 1.100 3.199919 -2.787515 -1.061829 8 H 8 1.4430 1.100 2.430582 -2.032558 1.216299 9 H 9 1.4430 1.100 3.479748 -0.632764 1.110779 10 H 10 1.4430 1.100 2.206675 0.173726 -0.888162 11 H 11 1.4430 1.100 1.138590 -1.217081 -0.768634 12 C 12 1.9255 1.100 -0.148516 1.097806 0.142454 13 H 13 1.4430 1.100 -0.338938 1.015594 -0.911352 14 H 14 1.4430 1.100 -0.928915 1.537045 0.737999 15 H 15 1.4430 1.100 0.357110 -0.464612 1.462905 16 H 16 1.4430 1.100 1.490139 0.860835 1.447528 17 Br 17 2.0945 1.100 -2.063145 -0.884304 -0.065531 18 Cl 18 1.9735 1.100 0.889016 3.105031 -0.161155 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.07D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000105 0.000134 0.000006 Rot= 1.000000 -0.000003 0.000001 0.000010 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7795632. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 768 295. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1147. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 806 585. Error on total polarization charges = 0.03308 SCF Done: E(RB3LYP) = -3231.79806334 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.74007617D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.05D-01 1.76D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.29D-03 1.61D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.39D-04 1.63D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 1.02D-06 1.30D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.36D-09 6.13D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.27D-12 1.75D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.64D-15 7.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002147944 0.003464039 -0.000195998 2 6 0.000566618 0.001130992 -0.000015341 3 6 -0.000135156 -0.000002134 -0.000019418 4 6 -0.000158889 -0.000112042 0.000008673 5 1 0.000003767 -0.000006802 0.000014390 6 1 -0.000025464 -0.000025379 0.000003374 7 1 -0.000013354 0.000004000 -0.000015706 8 1 -0.000050671 0.000004961 -0.000020412 9 1 0.000009986 -0.000038526 0.000021079 10 1 0.000147373 -0.000010965 -0.000050558 11 1 -0.000061728 0.000161054 0.000040900 12 6 0.009208146 0.013267153 -0.000778922 13 1 0.000035176 0.000034551 0.000162245 14 1 0.000284063 0.000215387 -0.000038540 15 1 -0.000438699 0.000351609 -0.000465587 16 1 0.000360198 -0.000296252 0.000370562 17 35 -0.007184950 -0.006078378 -0.001028200 18 17 -0.004694361 -0.012063267 0.002007457 ------------------------------------------------------------------- Cartesian Forces: Max 0.013267153 RMS 0.003168266 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: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 1.19889 # 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 0.880112 0.230849 0.798461 2 6 0 1.763239 -0.535199 -0.181833 3 6 0 2.874747 -1.321600 0.511016 4 6 0 3.774675 -2.068119 -0.472279 5 1 0 4.251610 -1.374077 -1.169875 6 1 0 4.564635 -2.616445 0.045998 7 1 0 3.199800 -2.787480 -1.061967 8 1 0 2.430134 -2.032512 1.216118 9 1 0 3.479835 -0.633102 1.110965 10 1 0 2.207972 0.173632 -0.888610 11 1 0 1.138048 -1.215662 -0.768275 12 6 0 -0.141731 1.107575 0.141891 13 1 0 -0.338650 1.015919 -0.910150 14 1 0 -0.926494 1.539003 0.737733 15 1 0 0.353232 -0.461558 1.458861 16 1 0 1.493321 0.858293 1.450798 17 35 0 -2.063946 -0.884981 -0.065646 18 17 0 0.887825 3.101964 -0.160645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525687 0.000000 3 C 2.543874 1.527716 0.000000 4 C 3.908777 2.545600 1.527754 0.000000 5 H 4.221035 2.805697 2.173453 1.093527 0.000000 6 H 4.716885 3.497330 2.179126 1.092387 1.766299 7 H 4.237034 2.812670 2.174566 1.093477 1.765122 8 H 2.774854 2.154290 1.095558 2.158644 3.073154 9 H 2.757288 2.151190 1.095491 2.157050 2.519307 10 H 2.147719 1.095337 2.153894 2.766468 2.578948 11 H 2.147927 1.094444 2.159614 2.786773 3.143349 12 C 1.497963 2.536220 3.890537 5.079417 5.213517 13 H 2.240773 2.711890 4.220145 5.159696 5.181700 14 H 2.231317 3.518889 4.762760 6.047847 6.240013 15 H 1.092317 2.164583 2.827741 4.244598 4.789602 16 H 1.093277 2.163367 2.746536 4.179317 4.411299 17 Br 3.264848 3.844891 4.991379 5.971153 6.429991 18 Cl 3.027085 3.741090 4.895601 5.929653 5.689336 6 7 8 9 10 6 H 0.000000 7 H 1.766243 0.000000 8 H 2.503249 2.520324 0.000000 9 H 2.498919 3.072685 1.752507 0.000000 10 H 3.769866 3.127613 3.057174 2.503349 0.000000 11 H 3.790348 2.609155 2.504905 3.058576 1.757657 12 C 6.002283 5.271295 4.198643 4.133376 2.730436 13 H 6.176608 5.197068 4.634664 4.624392 2.682385 14 H 6.920892 6.243691 4.924584 4.926772 3.786040 15 H 4.937169 4.457290 2.615405 3.150572 3.058455 16 H 4.845641 4.745283 3.047859 2.507186 2.540141 17 Br 6.851899 5.684996 4.812120 5.672862 4.477411 18 Cl 6.801606 6.390865 5.535074 4.720829 3.293607 11 12 13 14 15 11 H 0.000000 12 C 2.804223 0.000000 13 H 2.679686 1.074229 0.000000 14 H 3.757469 1.075645 1.826115 0.000000 15 H 2.478860 2.107505 2.876430 2.481928 0.000000 16 H 3.058070 2.109212 2.992497 2.612917 1.744096 17 Br 3.294814 2.776376 2.702454 2.795517 2.888972 18 Cl 4.367348 2.264752 2.533295 2.557671 3.950604 16 17 18 16 H 0.000000 17 Br 4.241787 0.000000 18 Cl 2.827974 4.961624 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9494273 0.6337735 0.3965299 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.3956663474 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.3678096969 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.880112 0.230849 0.798461 2 C 2 1.9255 1.100 1.763239 -0.535199 -0.181833 3 C 3 1.9255 1.100 2.874747 -1.321600 0.511016 4 C 4 1.9255 1.100 3.774675 -2.068119 -0.472279 5 H 5 1.4430 1.100 4.251610 -1.374077 -1.169875 6 H 6 1.4430 1.100 4.564635 -2.616445 0.045998 7 H 7 1.4430 1.100 3.199800 -2.787480 -1.061967 8 H 8 1.4430 1.100 2.430134 -2.032512 1.216118 9 H 9 1.4430 1.100 3.479835 -0.633102 1.110965 10 H 10 1.4430 1.100 2.207972 0.173632 -0.888610 11 H 11 1.4430 1.100 1.138048 -1.215662 -0.768275 12 C 12 1.9255 1.100 -0.141731 1.107575 0.141891 13 H 13 1.4430 1.100 -0.338650 1.015919 -0.910150 14 H 14 1.4430 1.100 -0.926494 1.539003 0.737733 15 H 15 1.4430 1.100 0.353232 -0.461558 1.458861 16 H 16 1.4430 1.100 1.493321 0.858293 1.450798 17 Br 17 2.0945 1.100 -2.063946 -0.884981 -0.065646 18 Cl 18 1.9735 1.100 0.887825 3.101964 -0.160645 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.08D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000106 0.000136 0.000005 Rot= 1.000000 -0.000003 0.000001 0.000010 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7795632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 929 333. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-15 for 951 324. Error on total polarization charges = 0.03313 SCF Done: E(RB3LYP) = -3231.79858905 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.74230248D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.05D-01 1.73D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.27D-03 1.58D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.39D-04 1.66D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 1.02D-06 1.30D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.38D-09 6.21D-06. 43 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.36D-12 1.71D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.70D-15 8.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002279314 0.003727112 -0.000223508 2 6 0.000602500 0.001224416 -0.000016211 3 6 -0.000149664 0.000003282 -0.000022292 4 6 -0.000173991 -0.000119222 0.000010066 5 1 0.000003876 -0.000007442 0.000015359 6 1 -0.000027658 -0.000027152 0.000003778 7 1 -0.000014637 0.000004314 -0.000016720 8 1 -0.000054908 0.000005863 -0.000022051 9 1 0.000010534 -0.000041164 0.000022613 10 1 0.000157715 -0.000011714 -0.000054818 11 1 -0.000065767 0.000173170 0.000043542 12 6 0.009768553 0.014112250 -0.000841825 13 1 0.000046591 0.000049820 0.000178719 14 1 0.000311991 0.000234415 -0.000040941 15 1 -0.000464859 0.000381034 -0.000498243 16 1 0.000379106 -0.000310564 0.000389565 17 35 -0.007576152 -0.006408279 -0.001087519 18 17 -0.005032545 -0.012990139 0.002160488 ------------------------------------------------------------------- Cartesian Forces: Max 0.014112250 RMS 0.003377498 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: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 1.29112 # 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 0.881686 0.233441 0.798295 2 6 0 1.763655 -0.534345 -0.181845 3 6 0 2.874642 -1.321596 0.511000 4 6 0 3.774553 -2.068202 -0.472272 5 1 0 4.251641 -1.374139 -1.169748 6 1 0 4.564405 -2.616669 0.046030 7 1 0 3.199678 -2.787444 -1.062104 8 1 0 2.429678 -2.032462 1.215935 9 1 0 3.479922 -0.633442 1.111152 10 1 0 2.209275 0.173538 -0.889066 11 1 0 1.137505 -1.214230 -0.767916 12 6 0 -0.134975 1.117328 0.141317 13 1 0 -0.338281 1.016353 -0.908874 14 1 0 -0.923986 1.540997 0.737460 15 1 0 0.349380 -0.458444 1.454795 16 1 0 1.496462 0.855789 1.454021 17 35 0 -2.064739 -0.885652 -0.065760 18 17 0 0.886627 3.098865 -0.160129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525791 0.000000 3 C 2.544121 1.527772 0.000000 4 C 3.909038 2.545737 1.527771 0.000000 5 H 4.220676 2.805580 2.173431 1.093530 0.000000 6 H 4.717144 3.497456 2.179154 1.092391 1.766301 7 H 4.237914 2.813089 2.174630 1.093478 1.765119 8 H 2.775792 2.154467 1.095563 2.158706 3.073178 9 H 2.756846 2.151100 1.095492 2.156983 2.519264 10 H 2.147852 1.095371 2.153676 2.765721 2.577858 11 H 2.148071 1.094434 2.159814 2.787597 3.144023 12 C 1.498824 2.537174 3.891375 5.080207 5.212360 13 H 2.239575 2.711341 4.219587 5.159506 5.181688 14 H 2.230214 3.517894 4.761858 6.046986 6.238796 15 H 1.092267 2.164377 2.830676 4.246966 4.791072 16 H 1.093272 2.163313 2.744025 4.177323 4.409961 17 Br 3.268085 3.846231 4.992011 5.971684 6.430713 18 Cl 3.021466 3.737629 4.893168 5.927574 5.687743 6 7 8 9 10 6 H 0.000000 7 H 1.766241 0.000000 8 H 2.503405 2.520389 0.000000 9 H 2.498756 3.072671 1.752498 0.000000 10 H 3.769125 3.127020 3.057130 2.503324 0.000000 11 H 3.791172 2.610384 2.504971 3.058616 1.757631 12 C 6.002998 5.274028 4.201598 4.131979 2.729090 13 H 6.176328 5.197067 4.633755 4.623960 2.683425 14 H 6.920021 6.243271 4.923983 4.925671 3.785875 15 H 4.940546 4.459061 2.619585 3.154205 3.058152 16 H 4.842797 4.743941 3.044597 2.503893 2.542366 17 Br 6.852333 5.685385 4.812245 5.673799 4.479610 18 Cl 6.799697 6.388458 5.532186 4.719264 3.292155 11 12 13 14 15 11 H 0.000000 12 C 2.807502 0.000000 13 H 2.678304 1.074445 0.000000 14 H 3.755952 1.075835 1.824477 0.000000 15 H 2.476449 2.107814 2.869640 2.476650 0.000000 16 H 3.057913 2.110256 2.995887 2.615633 1.744422 17 Br 3.294746 2.789050 2.703538 2.799126 2.884885 18 Cl 4.362927 2.249674 2.529403 2.551654 3.943484 16 17 18 16 H 0.000000 17 Br 4.245528 0.000000 18 Cl 2.829977 4.959420 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9500229 0.6336248 0.3965660 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.4054196442 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.3775701348 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.881686 0.233441 0.798295 2 C 2 1.9255 1.100 1.763655 -0.534345 -0.181845 3 C 3 1.9255 1.100 2.874642 -1.321596 0.511000 4 C 4 1.9255 1.100 3.774553 -2.068202 -0.472272 5 H 5 1.4430 1.100 4.251641 -1.374139 -1.169748 6 H 6 1.4430 1.100 4.564405 -2.616669 0.046030 7 H 7 1.4430 1.100 3.199678 -2.787444 -1.062104 8 H 8 1.4430 1.100 2.429678 -2.032462 1.215935 9 H 9 1.4430 1.100 3.479922 -0.633442 1.111152 10 H 10 1.4430 1.100 2.209275 0.173538 -0.889066 11 H 11 1.4430 1.100 1.137505 -1.214230 -0.767916 12 C 12 1.9255 1.100 -0.134975 1.117328 0.141317 13 H 13 1.4430 1.100 -0.338281 1.016353 -0.908874 14 H 14 1.4430 1.100 -0.923986 1.540997 0.737460 15 H 15 1.4430 1.100 0.349380 -0.458444 1.454795 16 H 16 1.4430 1.100 1.496462 0.855789 1.454021 17 Br 17 2.0945 1.100 -2.064739 -0.885652 -0.065760 18 Cl 18 1.9735 1.100 0.886627 3.098865 -0.160129 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.08D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000107 0.000138 0.000005 Rot= 1.000000 -0.000003 0.000001 0.000010 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7805307. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 939 733. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 985 348. Error on total polarization charges = 0.03317 SCF Done: E(RB3LYP) = -3231.79914708 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.74458775D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.04D-01 1.70D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.26D-03 1.55D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.39D-04 1.69D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 1.02D-06 1.31D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.40D-09 6.23D-06. 43 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.44D-12 1.65D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.75D-15 8.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002404773 0.003984996 -0.000251831 2 6 0.000637932 0.001318449 -0.000017272 3 6 -0.000164566 0.000009470 -0.000025300 4 6 -0.000189427 -0.000126110 0.000011547 5 1 0.000003992 -0.000008089 0.000016330 6 1 -0.000029904 -0.000028917 0.000004209 7 1 -0.000015963 0.000004659 -0.000017725 8 1 -0.000059228 0.000006830 -0.000023740 9 1 0.000011056 -0.000043788 0.000024178 10 1 0.000167848 -0.000012329 -0.000059026 11 1 -0.000069593 0.000185204 0.000046053 12 6 0.010289180 0.014901469 -0.000901513 13 1 0.000059404 0.000067079 0.000195294 14 1 0.000340288 0.000253653 -0.000043180 15 1 -0.000488528 0.000410229 -0.000529305 16 1 0.000396285 -0.000322868 0.000406595 17 35 -0.007943177 -0.006717167 -0.001143803 18 17 -0.005350372 -0.013882771 0.002308489 ------------------------------------------------------------------- Cartesian Forces: Max 0.014901469 RMS 0.003575429 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: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 1.38335 # 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 0.883257 0.236061 0.798120 2 6 0 1.764073 -0.533475 -0.181856 3 6 0 2.874532 -1.321587 0.510983 4 6 0 3.774428 -2.068284 -0.472264 5 1 0 4.251672 -1.374203 -1.169621 6 1 0 4.564169 -2.616895 0.046064 7 1 0 3.199552 -2.787407 -1.062243 8 1 0 2.429212 -2.032406 1.215748 9 1 0 3.480008 -0.633784 1.111342 10 1 0 2.210587 0.173445 -0.889530 11 1 0 1.136962 -1.212780 -0.767557 12 6 0 -0.128249 1.127063 0.140736 13 1 0 -0.337829 1.016901 -0.907528 14 1 0 -0.921388 1.543031 0.737184 15 1 0 0.345556 -0.455270 1.450709 16 1 0 1.499564 0.853328 1.457199 17 35 0 -2.065526 -0.886317 -0.065873 18 17 0 0.885424 3.095735 -0.159609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525901 0.000000 3 C 2.544384 1.527830 0.000000 4 C 3.909316 2.545879 1.527790 0.000000 5 H 4.220328 2.805468 2.173410 1.093534 0.000000 6 H 4.717421 3.497588 2.179185 1.092396 1.766303 7 H 4.238812 2.813519 2.174696 1.093478 1.765115 8 H 2.776749 2.154647 1.095567 2.158768 3.073203 9 H 2.756421 2.151013 1.095494 2.156915 2.519221 10 H 2.147996 1.095405 2.153458 2.764970 2.576760 11 H 2.148220 1.094426 2.160012 2.788424 3.144698 12 C 1.499727 2.538175 3.892257 5.081033 5.211245 13 H 2.238302 2.710767 4.219001 5.159310 5.181659 14 H 2.229042 3.516847 4.760905 6.046077 6.237524 15 H 1.092215 2.164156 2.833603 4.249329 4.792526 16 H 1.093269 2.163259 2.741554 4.175362 4.408648 17 Br 3.271320 3.847567 4.992634 5.972207 6.431429 18 Cl 3.015789 3.734124 4.890703 5.925469 5.686132 6 7 8 9 10 6 H 0.000000 7 H 1.766238 0.000000 8 H 2.503564 2.520455 0.000000 9 H 2.498590 3.072657 1.752489 0.000000 10 H 3.768379 3.126424 3.057086 2.503305 0.000000 11 H 3.792000 2.611621 2.505035 3.058654 1.757602 12 C 6.003746 5.276787 4.204581 4.130639 2.727817 13 H 6.176034 5.197091 4.632828 4.623471 2.684430 14 H 6.919102 6.242818 4.923342 4.924511 3.785661 15 H 4.943920 4.460838 2.623773 3.157820 3.057832 16 H 4.839996 4.742626 3.041383 2.500656 2.544588 17 Br 6.852757 5.685766 4.812353 5.674730 4.481812 18 Cl 6.797765 6.386023 5.529261 4.717679 3.290687 11 12 13 14 15 11 H 0.000000 12 C 2.810804 0.000000 13 H 2.676953 1.074671 0.000000 14 H 3.754403 1.076034 1.822754 0.000000 15 H 2.474035 2.108150 2.862793 2.471330 0.000000 16 H 3.057748 2.111345 2.999117 2.618228 1.744765 17 Br 3.294673 2.801683 2.704729 2.802800 2.880823 18 Cl 4.358460 2.234594 2.525329 2.545524 3.936269 16 17 18 16 H 0.000000 17 Br 4.249233 0.000000 18 Cl 2.831893 4.957180 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9506282 0.6334782 0.3966042 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.4206512208 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.3928078572 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.883257 0.236061 0.798120 2 C 2 1.9255 1.100 1.764073 -0.533475 -0.181856 3 C 3 1.9255 1.100 2.874532 -1.321587 0.510983 4 C 4 1.9255 1.100 3.774428 -2.068284 -0.472264 5 H 5 1.4430 1.100 4.251672 -1.374203 -1.169621 6 H 6 1.4430 1.100 4.564169 -2.616895 0.046064 7 H 7 1.4430 1.100 3.199552 -2.787407 -1.062243 8 H 8 1.4430 1.100 2.429212 -2.032406 1.215748 9 H 9 1.4430 1.100 3.480008 -0.633784 1.111342 10 H 10 1.4430 1.100 2.210587 0.173445 -0.889530 11 H 11 1.4430 1.100 1.136962 -1.212780 -0.767557 12 C 12 1.9255 1.100 -0.128249 1.127063 0.140736 13 H 13 1.4430 1.100 -0.337829 1.016901 -0.907528 14 H 14 1.4430 1.100 -0.921388 1.543031 0.737184 15 H 15 1.4430 1.100 0.345556 -0.455270 1.450709 16 H 16 1.4430 1.100 1.499564 0.853328 1.457199 17 Br 17 2.0945 1.100 -2.065526 -0.886317 -0.065873 18 Cl 18 1.9735 1.100 0.885424 3.095735 -0.159609 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.08D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000108 0.000141 0.000005 Rot= 1.000000 -0.000003 0.000001 0.000010 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7814988. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1025 120. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 908 180. Error on total polarization charges = 0.03321 SCF Done: E(RB3LYP) = -3231.79973540 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.74692663D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.04D-01 1.66D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.24D-03 1.51D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.39D-04 1.71D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 1.02D-06 1.31D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.41D-09 6.17D-06. 43 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.51D-12 1.63D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.79D-15 8.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002524080 0.004236508 -0.000280715 2 6 0.000673003 0.001412957 -0.000018554 3 6 -0.000179816 0.000016458 -0.000028419 4 6 -0.000205212 -0.000132694 0.000013115 5 1 0.000004118 -0.000008744 0.000017304 6 1 -0.000032208 -0.000030672 0.000004672 7 1 -0.000017336 0.000005041 -0.000018719 8 1 -0.000063634 0.000007865 -0.000025483 9 1 0.000011554 -0.000046398 0.000025782 10 1 0.000177747 -0.000012749 -0.000063169 11 1 -0.000073180 0.000197138 0.000048424 12 6 0.010766404 0.015628692 -0.000957030 13 1 0.000073480 0.000086168 0.000211734 14 1 0.000368632 0.000272924 -0.000045176 15 1 -0.000509463 0.000439013 -0.000558505 16 1 0.000411675 -0.000332977 0.000421540 17 35 -0.008285707 -0.007004762 -0.001197125 18 17 -0.005644138 -0.014733768 0.002450325 ------------------------------------------------------------------- Cartesian Forces: Max 0.015628692 RMS 0.003760690 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: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 1.47557 # 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 0.884827 0.238713 0.797935 2 6 0 1.764493 -0.532587 -0.181868 3 6 0 2.874418 -1.321575 0.510965 4 6 0 3.774298 -2.068367 -0.472256 5 1 0 4.251702 -1.374269 -1.169492 6 1 0 4.563927 -2.617123 0.046099 7 1 0 3.199421 -2.787369 -1.062382 8 1 0 2.428735 -2.032346 1.215557 9 1 0 3.480094 -0.634129 1.111535 10 1 0 2.211910 0.173354 -0.890002 11 1 0 1.136419 -1.211310 -0.767198 12 6 0 -0.121553 1.136778 0.140148 13 1 0 -0.337292 1.017567 -0.906117 14 1 0 -0.918701 1.545110 0.736904 15 1 0 0.341766 -0.452033 1.446602 16 1 0 1.502628 0.850913 1.460331 17 35 0 -2.066307 -0.886978 -0.065987 18 17 0 0.884217 3.092574 -0.159083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526017 0.000000 3 C 2.544665 1.527891 0.000000 4 C 3.909609 2.546028 1.527810 0.000000 5 H 4.219991 2.805359 2.173390 1.093538 0.000000 6 H 4.717715 3.497727 2.179217 1.092401 1.766305 7 H 4.239728 2.813959 2.174764 1.093479 1.765112 8 H 2.777727 2.154830 1.095572 2.158831 3.073228 9 H 2.756013 2.150927 1.095495 2.156846 2.519180 10 H 2.148150 1.095440 2.153239 2.764214 2.575656 11 H 2.148372 1.094418 2.160208 2.789255 3.145375 12 C 1.500668 2.539221 3.893179 5.081894 5.210170 13 H 2.236958 2.710168 4.218386 5.159108 5.181613 14 H 2.227804 3.515749 4.759903 6.045123 6.236199 15 H 1.092161 2.163922 2.836520 4.251685 4.793962 16 H 1.093268 2.163207 2.739125 4.173436 4.407359 17 Br 3.274559 3.848902 4.993246 5.972722 6.432139 18 Cl 3.010051 3.730576 4.888208 5.923340 5.684502 6 7 8 9 10 6 H 0.000000 7 H 1.766236 0.000000 8 H 2.503725 2.520521 0.000000 9 H 2.498422 3.072643 1.752480 0.000000 10 H 3.767630 3.125824 3.057042 2.503292 0.000000 11 H 3.792832 2.612867 2.505095 3.058690 1.757571 12 C 6.004526 5.279571 4.207590 4.129353 2.726617 13 H 6.175729 5.197143 4.631887 4.622927 2.685402 14 H 6.918136 6.242333 4.922664 4.923294 3.785401 15 H 4.947289 4.462621 2.627967 3.161413 3.057494 16 H 4.837239 4.741338 3.038218 2.497475 2.546808 17 Br 6.853172 5.686139 4.812445 5.675655 4.484021 18 Cl 6.795808 6.383561 5.526299 4.716075 3.289203 11 12 13 14 15 11 H 0.000000 12 C 2.814123 0.000000 13 H 2.675633 1.074907 0.000000 14 H 3.752824 1.076242 1.820949 0.000000 15 H 2.471616 2.108508 2.855894 2.465974 0.000000 16 H 3.057574 2.112478 3.002191 2.620704 1.745124 17 Br 3.294593 2.814276 2.706031 2.806543 2.876789 18 Cl 4.353944 2.219516 2.521071 2.539281 3.928959 16 17 18 16 H 0.000000 17 Br 4.252906 0.000000 18 Cl 2.833721 4.954906 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9512432 0.6333333 0.3966442 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.4412366002 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.4133983930 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.884827 0.238713 0.797935 2 C 2 1.9255 1.100 1.764493 -0.532587 -0.181868 3 C 3 1.9255 1.100 2.874418 -1.321575 0.510965 4 C 4 1.9255 1.100 3.774298 -2.068367 -0.472256 5 H 5 1.4430 1.100 4.251702 -1.374269 -1.169492 6 H 6 1.4430 1.100 4.563927 -2.617123 0.046099 7 H 7 1.4430 1.100 3.199421 -2.787369 -1.062382 8 H 8 1.4430 1.100 2.428735 -2.032346 1.215557 9 H 9 1.4430 1.100 3.480094 -0.634129 1.111535 10 H 10 1.4430 1.100 2.211910 0.173354 -0.890002 11 H 11 1.4430 1.100 1.136419 -1.211310 -0.767198 12 C 12 1.9255 1.100 -0.121553 1.136778 0.140148 13 H 13 1.4430 1.100 -0.337292 1.017567 -0.906117 14 H 14 1.4430 1.100 -0.918701 1.545110 0.736904 15 H 15 1.4430 1.100 0.341766 -0.452033 1.446602 16 H 16 1.4430 1.100 1.502628 0.850913 1.460331 17 Br 17 2.0945 1.100 -2.066307 -0.886978 -0.065987 18 Cl 18 1.9735 1.100 0.884217 3.092574 -0.159083 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.08D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000109 0.000144 0.000005 Rot= 1.000000 -0.000003 0.000001 0.000010 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7814988. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 890 564. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 813 412. Error on total polarization charges = 0.03325 SCF Done: E(RB3LYP) = -3231.80035173 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.74931261D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.04D-01 1.62D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.21D-03 1.47D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.38D-04 1.72D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 1.02D-06 1.31D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.42D-09 6.06D-06. 43 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.57D-12 1.75D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.81D-15 9.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002636996 0.004480468 -0.000309953 2 6 0.000707801 0.001507849 -0.000020123 3 6 -0.000195361 0.000024287 -0.000031628 4 6 -0.000221361 -0.000138959 0.000014772 5 1 0.000004257 -0.000009411 0.000018282 6 1 -0.000034577 -0.000032421 0.000005168 7 1 -0.000018763 0.000005463 -0.000019699 8 1 -0.000068131 0.000008972 -0.000027286 9 1 0.000012032 -0.000048992 0.000027431 10 1 0.000187380 -0.000012938 -0.000067214 11 1 -0.000076504 0.000208957 0.000050643 12 6 0.011197132 0.016288614 -0.001007612 13 1 0.000088640 0.000106854 0.000227818 14 1 0.000396754 0.000292086 -0.000046915 15 1 -0.000527511 0.000467168 -0.000585693 16 1 0.000425223 -0.000340743 0.000434325 17 35 -0.008603502 -0.007270945 -0.001247262 18 17 -0.005910505 -0.015536310 0.002584945 ------------------------------------------------------------------- Cartesian Forces: Max 0.016288614 RMS 0.003932058 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: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 1.56780 # 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 0.886399 0.241399 0.797740 2 6 0 1.764916 -0.531679 -0.181880 3 6 0 2.874299 -1.321558 0.510945 4 6 0 3.774164 -2.068450 -0.472247 5 1 0 4.251732 -1.374336 -1.169361 6 1 0 4.563678 -2.617355 0.046137 7 1 0 3.199285 -2.787329 -1.062522 8 1 0 2.428246 -2.032279 1.215361 9 1 0 3.480180 -0.634478 1.111731 10 1 0 2.213246 0.173266 -0.890484 11 1 0 1.135876 -1.209817 -0.766838 12 6 0 -0.114886 1.146471 0.139556 13 1 0 -0.336666 1.018355 -0.904644 14 1 0 -0.915924 1.547235 0.736622 15 1 0 0.338011 -0.448731 1.442478 16 1 0 1.505657 0.848547 1.463419 17 35 0 -2.067085 -0.887635 -0.066099 18 17 0 0.883008 3.089384 -0.158552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526138 0.000000 3 C 2.544962 1.527955 0.000000 4 C 3.909917 2.546184 1.527832 0.000000 5 H 4.219663 2.805253 2.173370 1.093542 0.000000 6 H 4.718025 3.497871 2.179251 1.092406 1.766307 7 H 4.240662 2.814410 2.174833 1.093480 1.765108 8 H 2.778725 2.155015 1.095578 2.158894 3.073255 9 H 2.755621 2.150843 1.095497 2.156777 2.519140 10 H 2.148317 1.095476 2.153020 2.763454 2.574543 11 H 2.148527 1.094412 2.160401 2.790090 3.146054 12 C 1.501644 2.540308 3.894140 5.082787 5.209135 13 H 2.235544 2.709546 4.217746 5.158900 5.181549 14 H 2.226503 3.514603 4.758855 6.044127 6.234824 15 H 1.092106 2.163672 2.839425 4.254034 4.795379 16 H 1.093269 2.163157 2.736740 4.171546 4.406095 17 Br 3.277805 3.850239 4.993850 5.973229 6.432846 18 Cl 3.004251 3.726983 4.885681 5.921185 5.682855 6 7 8 9 10 6 H 0.000000 7 H 1.766234 0.000000 8 H 2.503891 2.520586 0.000000 9 H 2.498251 3.072629 1.752470 0.000000 10 H 3.766875 3.125219 3.056998 2.503285 0.000000 11 H 3.793669 2.614122 2.505151 3.058725 1.757536 12 C 6.005337 5.282377 4.210621 4.128123 2.725492 13 H 6.175414 5.197221 4.630931 4.622330 2.686341 14 H 6.917125 6.241820 4.921950 4.922023 3.785099 15 H 4.950652 4.464410 2.632164 3.164983 3.057139 16 H 4.834528 4.740079 3.035106 2.494352 2.549028 17 Br 6.853579 5.686506 4.812520 5.676576 4.486240 18 Cl 6.793828 6.381070 5.523299 4.714453 3.287705 11 12 13 14 15 11 H 0.000000 12 C 2.817454 0.000000 13 H 2.674344 1.075152 0.000000 14 H 3.751215 1.076458 1.819068 0.000000 15 H 2.469193 2.108884 2.848949 2.460583 0.000000 16 H 3.057392 2.113653 3.005113 2.623062 1.745499 17 Br 3.294509 2.826829 2.707453 2.810360 2.872791 18 Cl 4.349377 2.204443 2.516628 2.532926 3.921552 16 17 18 16 H 0.000000 17 Br 4.256552 0.000000 18 Cl 2.835459 4.952602 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9518676 0.6331893 0.3966857 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.4670608552 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.4392268619 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.886399 0.241399 0.797740 2 C 2 1.9255 1.100 1.764916 -0.531679 -0.181880 3 C 3 1.9255 1.100 2.874299 -1.321558 0.510945 4 C 4 1.9255 1.100 3.774164 -2.068450 -0.472247 5 H 5 1.4430 1.100 4.251732 -1.374336 -1.169361 6 H 6 1.4430 1.100 4.563678 -2.617355 0.046137 7 H 7 1.4430 1.100 3.199285 -2.787329 -1.062522 8 H 8 1.4430 1.100 2.428246 -2.032279 1.215361 9 H 9 1.4430 1.100 3.480180 -0.634478 1.111731 10 H 10 1.4430 1.100 2.213246 0.173266 -0.890484 11 H 11 1.4430 1.100 1.135876 -1.209817 -0.766838 12 C 12 1.9255 1.100 -0.114886 1.146471 0.139556 13 H 13 1.4430 1.100 -0.336666 1.018355 -0.904644 14 H 14 1.4430 1.100 -0.915924 1.547235 0.736622 15 H 15 1.4430 1.100 0.338011 -0.448731 1.442478 16 H 16 1.4430 1.100 1.505657 0.848547 1.463419 17 Br 17 2.0945 1.100 -2.067085 -0.887635 -0.066099 18 Cl 18 1.9735 1.100 0.883008 3.089384 -0.158552 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.08D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000110 0.000147 0.000005 Rot= 1.000000 -0.000002 0.000001 0.000010 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7795632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 871. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1022 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1529. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 806 746. Error on total polarization charges = 0.03329 SCF Done: E(RB3LYP) = -3231.80099363 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.75173880D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.03D-01 1.59D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.19D-03 1.41D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.38D-04 1.74D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 1.02D-06 1.31D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.43D-09 5.90D-06. 43 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.63D-12 1.87D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.82D-15 9.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002743266 0.004715688 -0.000339350 2 6 0.000742414 0.001603027 -0.000022045 3 6 -0.000211153 0.000033005 -0.000034909 4 6 -0.000237895 -0.000144885 0.000016519 5 1 0.000004411 -0.000010089 0.000019264 6 1 -0.000037017 -0.000034165 0.000005701 7 1 -0.000020250 0.000005931 -0.000020663 8 1 -0.000072723 0.000010156 -0.000029153 9 1 0.000012490 -0.000051572 0.000029130 10 1 0.000196724 -0.000012861 -0.000071132 11 1 -0.000079540 0.000220647 0.000052694 12 6 0.011578707 0.016876620 -0.001052589 13 1 0.000104682 0.000128849 0.000243311 14 1 0.000424331 0.000310985 -0.000048329 15 1 -0.000542462 0.000494515 -0.000610550 16 1 0.000436883 -0.000346050 0.000444903 17 35 -0.008896471 -0.007515716 -0.001294132 18 17 -0.006146396 -0.016284085 0.002711330 ------------------------------------------------------------------- Cartesian Forces: Max 0.016876620 RMS 0.004088443 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: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 1.66003 # 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 0.887975 0.244122 0.797536 2 6 0 1.765344 -0.530749 -0.181893 3 6 0 2.874176 -1.321537 0.510925 4 6 0 3.774025 -2.068533 -0.472237 5 1 0 4.251762 -1.374406 -1.169229 6 1 0 4.563421 -2.617590 0.046177 7 1 0 3.199144 -2.787288 -1.062664 8 1 0 2.427742 -2.032207 1.215159 9 1 0 3.480265 -0.634833 1.111933 10 1 0 2.214598 0.173183 -0.890974 11 1 0 1.135331 -1.208297 -0.766478 12 6 0 -0.108249 1.156141 0.138959 13 1 0 -0.335951 1.019266 -0.903112 14 1 0 -0.913059 1.549411 0.736339 15 1 0 0.334297 -0.445362 1.438336 16 1 0 1.508652 0.846235 1.466462 17 35 0 -2.067859 -0.888289 -0.066212 18 17 0 0.881797 3.086164 -0.158015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526265 0.000000 3 C 2.545276 1.528021 0.000000 4 C 3.910241 2.546346 1.527854 0.000000 5 H 4.219344 2.805150 2.173351 1.093546 0.000000 6 H 4.718351 3.498021 2.179287 1.092411 1.766309 7 H 4.241615 2.814872 2.174905 1.093481 1.765105 8 H 2.779742 2.155204 1.095583 2.158959 3.073281 9 H 2.755245 2.150761 1.095499 2.156707 2.519102 10 H 2.148495 1.095511 2.152801 2.762687 2.573421 11 H 2.148685 1.094407 2.160592 2.790930 3.146735 12 C 1.502652 2.541436 3.895138 5.083712 5.208140 13 H 2.234065 2.708901 4.217081 5.158688 5.181467 14 H 2.225140 3.513411 4.757762 6.043089 6.233400 15 H 1.092050 2.163407 2.842315 4.256372 4.796775 16 H 1.093272 2.163112 2.734400 4.169693 4.404858 17 Br 3.281063 3.851580 4.994447 5.973729 6.433550 18 Cl 2.998386 3.723343 4.883122 5.919005 5.681189 6 7 8 9 10 6 H 0.000000 7 H 1.766232 0.000000 8 H 2.504060 2.520652 0.000000 9 H 2.498076 3.072615 1.752460 0.000000 10 H 3.766116 3.124611 3.056955 2.503286 0.000000 11 H 3.794511 2.615389 2.505202 3.058758 1.757499 12 C 6.006176 5.285204 4.213671 4.126948 2.724443 13 H 6.175088 5.197327 4.629963 4.621684 2.687249 14 H 6.916072 6.241281 4.921200 4.920700 3.784758 15 H 4.954005 4.466202 2.636360 3.168525 3.056766 16 H 4.831863 4.738854 3.032047 2.491287 2.551248 17 Br 6.853976 5.686865 4.812576 5.677495 4.488474 18 Cl 6.791823 6.378552 5.520261 4.712815 3.286191 11 12 13 14 15 11 H 0.000000 12 C 2.820793 0.000000 13 H 2.673084 1.075405 0.000000 14 H 3.749575 1.076682 1.817115 0.000000 15 H 2.466765 2.109275 2.841962 2.455161 0.000000 16 H 3.057204 2.114870 3.007887 2.625304 1.745888 17 Br 3.294420 2.839342 2.708998 2.814255 2.868833 18 Cl 4.344756 2.189378 2.512002 2.526458 3.914048 16 17 18 16 H 0.000000 17 Br 4.260176 0.000000 18 Cl 2.837104 4.950271 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9525013 0.6330458 0.3967285 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.4980118183 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.4701811717 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.887975 0.244122 0.797536 2 C 2 1.9255 1.100 1.765344 -0.530749 -0.181893 3 C 3 1.9255 1.100 2.874176 -1.321537 0.510925 4 C 4 1.9255 1.100 3.774025 -2.068533 -0.472237 5 H 5 1.4430 1.100 4.251762 -1.374406 -1.169229 6 H 6 1.4430 1.100 4.563421 -2.617590 0.046177 7 H 7 1.4430 1.100 3.199144 -2.787288 -1.062664 8 H 8 1.4430 1.100 2.427742 -2.032207 1.215159 9 H 9 1.4430 1.100 3.480265 -0.634833 1.111933 10 H 10 1.4430 1.100 2.214598 0.173183 -0.890974 11 H 11 1.4430 1.100 1.135331 -1.208297 -0.766478 12 C 12 1.9255 1.100 -0.108249 1.156141 0.138959 13 H 13 1.4430 1.100 -0.335951 1.019266 -0.903112 14 H 14 1.4430 1.100 -0.913059 1.549411 0.736339 15 H 15 1.4430 1.100 0.334297 -0.445362 1.438336 16 H 16 1.4430 1.100 1.508652 0.846235 1.466462 17 Br 17 2.0945 1.100 -2.067859 -0.888289 -0.066212 18 Cl 18 1.9735 1.100 0.881797 3.086164 -0.158015 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.09D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000112 0.000150 0.000005 Rot= 1.000000 -0.000002 0.000001 0.000011 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7805307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1468. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 877 601. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1014 749. Error on total polarization charges = 0.03333 SCF Done: E(RB3LYP) = -3231.80165849 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.75419771D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.03D-01 1.54D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.16D-03 1.34D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.37D-04 1.75D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 1.02D-06 1.31D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.44D-09 5.72D-06. 43 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.68D-12 1.97D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.82D-15 9.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002842668 0.004941001 -0.000368633 2 6 0.000776904 0.001698367 -0.000024370 3 6 -0.000227143 0.000042664 -0.000038244 4 6 -0.000254834 -0.000150450 0.000018357 5 1 0.000004583 -0.000010782 0.000020252 6 1 -0.000039536 -0.000035905 0.000006274 7 1 -0.000021805 0.000006449 -0.000021610 8 1 -0.000077415 0.000011420 -0.000031091 9 1 0.000012932 -0.000054134 0.000030885 10 1 0.000205753 -0.000012472 -0.000074891 11 1 -0.000082263 0.000232192 0.000054562 12 6 0.011908626 0.017388436 -0.001091155 13 1 0.000121418 0.000151839 0.000257995 14 1 0.000451043 0.000329429 -0.000049368 15 1 -0.000554137 0.000520883 -0.000632823 16 1 0.000446640 -0.000348777 0.000453215 17 35 -0.009164620 -0.007739167 -0.001337681 18 17 -0.006348815 -0.016970993 0.002828326 ------------------------------------------------------------------- Cartesian Forces: Max 0.017388436 RMS 0.004228809 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: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 1.75225 # 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 0.889557 0.246886 0.797322 2 6 0 1.765779 -0.529794 -0.181908 3 6 0 2.874047 -1.321511 0.510903 4 6 0 3.773881 -2.068617 -0.472226 5 1 0 4.251793 -1.374479 -1.169094 6 1 0 4.563155 -2.617829 0.046220 7 1 0 3.198997 -2.787244 -1.062808 8 1 0 2.427222 -2.032129 1.214950 9 1 0 3.480351 -0.635194 1.112140 10 1 0 2.215968 0.173106 -0.891475 11 1 0 1.134786 -1.206748 -0.766116 12 6 0 -0.101641 1.165785 0.138360 13 1 0 -0.335147 1.020301 -0.901526 14 1 0 -0.910105 1.551639 0.736058 15 1 0 0.330628 -0.441924 1.434179 16 1 0 1.511616 0.843981 1.469462 17 35 0 -2.068632 -0.888942 -0.066325 18 17 0 0.880588 3.082917 -0.157474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526396 0.000000 3 C 2.545605 1.528090 0.000000 4 C 3.910579 2.546514 1.527878 0.000000 5 H 4.219034 2.805048 2.173333 1.093550 0.000000 6 H 4.718693 3.498177 2.179325 1.092417 1.766310 7 H 4.242586 2.815347 2.174978 1.093482 1.765101 8 H 2.780780 2.155395 1.095588 2.159024 3.073309 9 H 2.754885 2.150681 1.095501 2.156636 2.519066 10 H 2.148684 1.095547 2.152582 2.761916 2.572289 11 H 2.148843 1.094403 2.160781 2.791775 3.147420 12 C 1.503689 2.542600 3.896171 5.084667 5.207184 13 H 2.232522 2.708234 4.216392 5.158471 5.181368 14 H 2.223717 3.512175 4.756626 6.042013 6.231931 15 H 1.091992 2.163126 2.845188 4.258697 4.798148 16 H 1.093277 2.163072 2.732107 4.167880 4.403648 17 Br 3.284337 3.852928 4.995036 5.974224 6.434253 18 Cl 2.992455 3.719655 4.880532 5.916799 5.679505 6 7 8 9 10 6 H 0.000000 7 H 1.766231 0.000000 8 H 2.504233 2.520718 0.000000 9 H 2.497897 3.072601 1.752449 0.000000 10 H 3.765351 3.123999 3.056912 2.503295 0.000000 11 H 3.795359 2.616669 2.505248 3.058790 1.757460 12 C 6.007041 5.288048 4.216734 4.125826 2.723469 13 H 6.174753 5.197459 4.628983 4.620989 2.688127 14 H 6.914977 6.240716 4.920415 4.919327 3.784383 15 H 4.957346 4.467999 2.640553 3.172037 3.056376 16 H 4.829248 4.737662 3.029046 2.488284 2.553470 17 Br 6.854365 5.687218 4.812613 5.678414 4.490726 18 Cl 6.789793 6.376005 5.517184 4.711161 3.284661 11 12 13 14 15 11 H 0.000000 12 C 2.824136 0.000000 13 H 2.671851 1.075664 0.000000 14 H 3.747907 1.076912 1.815098 0.000000 15 H 2.464331 2.109675 2.834938 2.449711 0.000000 16 H 3.057009 2.116126 3.010516 2.627431 1.746290 17 Br 3.294328 2.851815 2.710672 2.818233 2.864923 18 Cl 4.340079 2.174325 2.507191 2.519880 3.906445 16 17 18 16 H 0.000000 17 Br 4.263783 0.000000 18 Cl 2.838653 4.947916 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9531444 0.6329020 0.3967723 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.5339796155 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.5061515405 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.889557 0.246886 0.797322 2 C 2 1.9255 1.100 1.765779 -0.529794 -0.181908 3 C 3 1.9255 1.100 2.874047 -1.321511 0.510903 4 C 4 1.9255 1.100 3.773881 -2.068617 -0.472226 5 H 5 1.4430 1.100 4.251793 -1.374479 -1.169094 6 H 6 1.4430 1.100 4.563155 -2.617829 0.046220 7 H 7 1.4430 1.100 3.198997 -2.787244 -1.062808 8 H 8 1.4430 1.100 2.427222 -2.032129 1.214950 9 H 9 1.4430 1.100 3.480351 -0.635194 1.112140 10 H 10 1.4430 1.100 2.215968 0.173106 -0.891475 11 H 11 1.4430 1.100 1.134786 -1.206748 -0.766116 12 C 12 1.9255 1.100 -0.101641 1.165785 0.138360 13 H 13 1.4430 1.100 -0.335147 1.020301 -0.901526 14 H 14 1.4430 1.100 -0.910105 1.551639 0.736058 15 H 15 1.4430 1.100 0.330628 -0.441924 1.434179 16 H 16 1.4430 1.100 1.511616 0.843981 1.469462 17 Br 17 2.0945 1.100 -2.068632 -0.888942 -0.066325 18 Cl 18 1.9735 1.100 0.880588 3.082917 -0.157474 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.09D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000113 0.000154 0.000004 Rot= 1.000000 -0.000002 0.000001 0.000011 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7805307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 945 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 1016 750. Error on total polarization charges = 0.03336 SCF Done: E(RB3LYP) = -3231.80234353 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.75667969D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.03D-01 1.50D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.14D-03 1.25D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.36D-04 1.75D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 1.01D-06 1.31D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.44D-09 5.51D-06. 44 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.72D-12 2.06D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.79D-15 9.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 308 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002935021 0.005155242 -0.000397507 2 6 0.000811326 0.001793739 -0.000027140 3 6 -0.000243282 0.000053318 -0.000041617 4 6 -0.000272203 -0.000155630 0.000020289 5 1 0.000004777 -0.000011490 0.000021246 6 1 -0.000042141 -0.000037643 0.000006889 7 1 -0.000023435 0.000007022 -0.000022536 8 1 -0.000082210 0.000012770 -0.000033105 9 1 0.000013358 -0.000056676 0.000032703 10 1 0.000214441 -0.000011722 -0.000078454 11 1 -0.000084647 0.000243579 0.000056229 12 6 0.012184724 0.017819888 -0.001122647 13 1 0.000138619 0.000175473 0.000271690 14 1 0.000476570 0.000347207 -0.000049975 15 1 -0.000562381 0.000546083 -0.000652260 16 1 0.000454494 -0.000348827 0.000459215 17 35 -0.009408044 -0.007941466 -0.001377871 18 17 -0.006514990 -0.017590867 0.002934851 ------------------------------------------------------------------- Cartesian Forces: Max 0.017819888 RMS 0.004352160 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: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 1.84448 # 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 0.891147 0.249692 0.797098 2 6 0 1.766221 -0.528811 -0.181923 3 6 0 2.873913 -1.321479 0.510880 4 6 0 3.773731 -2.068701 -0.472215 5 1 0 4.251824 -1.374554 -1.168956 6 1 0 4.562878 -2.618074 0.046266 7 1 0 3.198843 -2.787197 -1.062954 8 1 0 2.426684 -2.032043 1.214733 9 1 0 3.480438 -0.635562 1.112354 10 1 0 2.217359 0.173036 -0.891985 11 1 0 1.134241 -1.205165 -0.765754 12 6 0 -0.095064 1.175400 0.137761 13 1 0 -0.334251 1.021463 -0.899889 14 1 0 -0.907064 1.553920 0.735780 15 1 0 0.327007 -0.438413 1.430009 16 1 0 1.514550 0.841790 1.472418 17 35 0 -2.069405 -0.889594 -0.066439 18 17 0 0.879382 3.079642 -0.156927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526533 0.000000 3 C 2.545950 1.528162 0.000000 4 C 3.910932 2.546689 1.527903 0.000000 5 H 4.218731 2.804949 2.173316 1.093554 0.000000 6 H 4.719051 3.498340 2.179364 1.092422 1.766312 7 H 4.243577 2.815835 2.175054 1.093483 1.765097 8 H 2.781836 2.155590 1.095593 2.159091 3.073337 9 H 2.754539 2.150602 1.095503 2.156564 2.519031 10 H 2.148886 1.095583 2.152363 2.761139 2.571147 11 H 2.149002 1.094400 2.160968 2.792627 3.148109 12 C 1.504750 2.543799 3.897236 5.085650 5.206266 13 H 2.230918 2.707546 4.215680 5.158249 5.181252 14 H 2.222236 3.510897 4.755448 6.040900 6.230418 15 H 1.091934 2.162830 2.848040 4.261009 4.799496 16 H 1.093284 2.163038 2.729864 4.166108 4.402466 17 Br 3.287634 3.854287 4.995619 5.974712 6.434956 18 Cl 2.986456 3.715918 4.877908 5.914567 5.677802 6 7 8 9 10 6 H 0.000000 7 H 1.766229 0.000000 8 H 2.504411 2.520783 0.000000 9 H 2.497714 3.072588 1.752438 0.000000 10 H 3.764581 3.123383 3.056870 2.503312 0.000000 11 H 3.796214 2.617964 2.505288 3.058820 1.757417 12 C 6.007931 5.290908 4.219807 4.124758 2.722574 13 H 6.174407 5.197617 4.627990 4.620249 2.688977 14 H 6.913843 6.240129 4.919594 4.917907 3.783976 15 H 4.960672 4.469798 2.644739 3.175515 3.055970 16 H 4.826683 4.736508 3.026105 2.485343 2.555694 17 Br 6.854745 5.687563 4.812630 5.679334 4.493000 18 Cl 6.787739 6.373428 5.514066 4.709491 3.283116 11 12 13 14 15 11 H 0.000000 12 C 2.827475 0.000000 13 H 2.670642 1.075930 0.000000 14 H 3.746209 1.077148 1.813020 0.000000 15 H 2.461892 2.110081 2.827884 2.444234 0.000000 16 H 3.056808 2.117419 3.013004 2.629445 1.746705 17 Br 3.294233 2.864248 2.712478 2.822296 2.861069 18 Cl 4.335342 2.159288 2.502199 2.513193 3.898743 16 17 18 16 H 0.000000 17 Br 4.267377 0.000000 18 Cl 2.840103 4.945540 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9537967 0.6327574 0.3968170 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.5748543058 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.5470281261 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.891147 0.249692 0.797098 2 C 2 1.9255 1.100 1.766221 -0.528811 -0.181923 3 C 3 1.9255 1.100 2.873913 -1.321479 0.510880 4 C 4 1.9255 1.100 3.773731 -2.068701 -0.472215 5 H 5 1.4430 1.100 4.251824 -1.374554 -1.168956 6 H 6 1.4430 1.100 4.562878 -2.618074 0.046266 7 H 7 1.4430 1.100 3.198843 -2.787197 -1.062954 8 H 8 1.4430 1.100 2.426684 -2.032043 1.214733 9 H 9 1.4430 1.100 3.480438 -0.635562 1.112354 10 H 10 1.4430 1.100 2.217359 0.173036 -0.891985 11 H 11 1.4430 1.100 1.134241 -1.205165 -0.765754 12 C 12 1.9255 1.100 -0.095064 1.175400 0.137761 13 H 13 1.4430 1.100 -0.334251 1.021463 -0.899889 14 H 14 1.4430 1.100 -0.907064 1.553920 0.735780 15 H 15 1.4430 1.100 0.327007 -0.438413 1.430009 16 H 16 1.4430 1.100 1.514550 0.841790 1.472418 17 Br 17 2.0945 1.100 -2.069405 -0.889594 -0.066439 18 Cl 18 1.9735 1.100 0.879382 3.079642 -0.156927 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.09D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000115 0.000158 0.000004 Rot= 1.000000 -0.000002 0.000001 0.000011 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7756992. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 997 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 1038 130. Error on total polarization charges = 0.03340 SCF Done: E(RB3LYP) = -3231.80304581 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.75917436D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.02D-01 1.46D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.11D-03 1.16D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.35D-04 1.76D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 1.01D-06 1.30D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.45D-09 5.29D-06. 43 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.76D-12 2.13D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.80D-15 9.39D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 307 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003020195 0.005357192 -0.000425643 2 6 0.000845742 0.001889000 -0.000030392 3 6 -0.000259519 0.000065026 -0.000045015 4 6 -0.000290026 -0.000160396 0.000022318 5 1 0.000004996 -0.000012215 0.000022247 6 1 -0.000044840 -0.000039380 0.000007552 7 1 -0.000025147 0.000007658 -0.000023441 8 1 -0.000087117 0.000014214 -0.000035204 9 1 0.000013770 -0.000059196 0.000034587 10 1 0.000222765 -0.000010567 -0.000081781 11 1 -0.000086667 0.000254795 0.000057675 12 6 0.012404765 0.018166982 -0.001146487 13 1 0.000156051 0.000199355 0.000284208 14 1 0.000500605 0.000364087 -0.000050102 15 1 -0.000567053 0.000569922 -0.000668630 16 1 0.000460453 -0.000346113 0.000462865 17 35 -0.009626935 -0.008122855 -0.001414675 18 17 -0.006642037 -0.018137510 0.003029917 ------------------------------------------------------------------- Cartesian Forces: Max 0.018166982 RMS 0.004457517 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: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 1.93671 # 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 0.892749 0.252546 0.796864 2 6 0 1.766672 -0.527798 -0.181940 3 6 0 2.873773 -1.321442 0.510855 4 6 0 3.773574 -2.068786 -0.472203 5 1 0 4.251856 -1.374633 -1.168814 6 1 0 4.562590 -2.618324 0.046315 7 1 0 3.198680 -2.787147 -1.063103 8 1 0 2.426126 -2.031950 1.214507 9 1 0 3.480525 -0.635938 1.112576 10 1 0 2.218772 0.172977 -0.892504 11 1 0 1.133695 -1.203544 -0.765391 12 6 0 -0.088517 1.184984 0.137163 13 1 0 -0.333263 1.022749 -0.898205 14 1 0 -0.903937 1.556257 0.735506 15 1 0 0.323441 -0.434827 1.425829 16 1 0 1.517458 0.839668 1.475331 17 35 0 -2.070179 -0.890247 -0.066552 18 17 0 0.878180 3.076341 -0.156375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526675 0.000000 3 C 2.546310 1.528236 0.000000 4 C 3.911300 2.546871 1.527930 0.000000 5 H 4.218436 2.804850 2.173299 1.093558 0.000000 6 H 4.719423 3.498508 2.179405 1.092428 1.766313 7 H 4.244588 2.816337 2.175132 1.093485 1.765092 8 H 2.782911 2.155787 1.095598 2.159158 3.073365 9 H 2.754209 2.150525 1.095505 2.156491 2.518999 10 H 2.149101 1.095620 2.152146 2.760356 2.569994 11 H 2.149161 1.094398 2.161151 2.793487 3.148801 12 C 1.505832 2.545030 3.898330 5.086658 5.205386 13 H 2.229255 2.706836 4.214945 5.158021 5.181118 14 H 2.220699 3.509579 4.754230 6.039752 6.228864 15 H 1.091875 2.162518 2.850869 4.263305 4.800818 16 H 1.093293 2.163011 2.727673 4.164379 4.401314 17 Br 3.290958 3.855660 4.996197 5.975195 6.435661 18 Cl 2.980385 3.712127 4.875252 5.912308 5.676080 6 7 8 9 10 6 H 0.000000 7 H 1.766227 0.000000 8 H 2.504593 2.520847 0.000000 9 H 2.497525 3.072575 1.752426 0.000000 10 H 3.763805 3.122765 3.056828 2.503340 0.000000 11 H 3.797077 2.619275 2.505321 3.058847 1.757373 12 C 6.008844 5.293782 4.222886 4.123742 2.721756 13 H 6.174052 5.197800 4.626983 4.619466 2.689801 14 H 6.912672 6.239521 4.918739 4.916442 3.783542 15 H 4.963981 4.471599 2.648913 3.178955 3.055549 16 H 4.824171 4.735393 3.023226 2.482466 2.557922 17 Br 6.855116 5.687901 4.812625 5.680258 4.495302 18 Cl 6.785659 6.370822 5.510907 4.707808 3.281554 11 12 13 14 15 11 H 0.000000 12 C 2.830807 0.000000 13 H 2.669454 1.076200 0.000000 14 H 3.744480 1.077390 1.810887 0.000000 15 H 2.459448 2.110488 2.820803 2.438733 0.000000 16 H 3.056603 2.118748 3.015354 2.631348 1.747130 17 Br 3.294137 2.876642 2.714420 2.826446 2.857276 18 Cl 4.330542 2.144271 2.497027 2.506401 3.890939 16 17 18 16 H 0.000000 17 Br 4.270965 0.000000 18 Cl 2.841452 4.943147 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9544583 0.6326112 0.3968621 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.6205213801 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.5926965193 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.892749 0.252546 0.796864 2 C 2 1.9255 1.100 1.766672 -0.527798 -0.181940 3 C 3 1.9255 1.100 2.873773 -1.321442 0.510855 4 C 4 1.9255 1.100 3.773574 -2.068786 -0.472203 5 H 5 1.4430 1.100 4.251856 -1.374633 -1.168814 6 H 6 1.4430 1.100 4.562590 -2.618324 0.046315 7 H 7 1.4430 1.100 3.198680 -2.787147 -1.063103 8 H 8 1.4430 1.100 2.426126 -2.031950 1.214507 9 H 9 1.4430 1.100 3.480525 -0.635938 1.112576 10 H 10 1.4430 1.100 2.218772 0.172977 -0.892504 11 H 11 1.4430 1.100 1.133695 -1.203544 -0.765391 12 C 12 1.9255 1.100 -0.088517 1.184984 0.137163 13 H 13 1.4430 1.100 -0.333263 1.022749 -0.898205 14 H 14 1.4430 1.100 -0.903937 1.556257 0.735506 15 H 15 1.4430 1.100 0.323441 -0.434827 1.425829 16 H 16 1.4430 1.100 1.517458 0.839668 1.475331 17 Br 17 2.0945 1.100 -2.070179 -0.890247 -0.066552 18 Cl 18 1.9735 1.100 0.878180 3.076341 -0.156375 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.09D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000117 0.000162 0.000004 Rot= 1.000000 -0.000002 0.000001 0.000011 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7785963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 891 564. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1015 749. Error on total polarization charges = 0.03343 SCF Done: E(RB3LYP) = -3231.80376224 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.76166889D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.02D-01 1.42D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.08D-03 1.07D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.35D-04 1.76D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 1.01D-06 1.30D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.45D-09 5.08D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.79D-12 2.19D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.76D-15 9.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003098059 0.005545607 -0.000452700 2 6 0.000880216 0.001983982 -0.000034157 3 6 -0.000275805 0.000077848 -0.000048428 4 6 -0.000308331 -0.000164717 0.000024451 5 1 0.000005243 -0.000012959 0.000023256 6 1 -0.000047643 -0.000041119 0.000008263 7 1 -0.000026951 0.000008362 -0.000024321 8 1 -0.000092137 0.000015750 -0.000037391 9 1 0.000014166 -0.000061691 0.000036545 10 1 0.000230707 -0.000009000 -0.000084824 11 1 -0.000088298 0.000265826 0.000058878 12 6 0.012566564 0.018425699 -0.001162087 13 1 0.000173419 0.000223074 0.000295375 14 1 0.000522825 0.000379832 -0.000049695 15 1 -0.000568031 0.000592207 -0.000681708 16 1 0.000464534 -0.000340557 0.000464132 17 35 -0.009821581 -0.008283645 -0.001448076 18 17 -0.006726956 -0.018604499 0.003112486 ------------------------------------------------------------------- Cartesian Forces: Max 0.018604499 RMS 0.004543889 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: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 2.02893 # 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 0.894364 0.255449 0.796620 2 6 0 1.767135 -0.526752 -0.181958 3 6 0 2.873626 -1.321398 0.510829 4 6 0 3.773411 -2.068872 -0.472190 5 1 0 4.251889 -1.374715 -1.168668 6 1 0 4.562289 -2.618582 0.046368 7 1 0 3.198509 -2.787094 -1.063255 8 1 0 2.425545 -2.031849 1.214271 9 1 0 3.480614 -0.636324 1.112806 10 1 0 2.220212 0.172930 -0.893034 11 1 0 1.133148 -1.201880 -0.765027 12 6 0 -0.082000 1.194535 0.136567 13 1 0 -0.332184 1.024161 -0.896477 14 1 0 -0.900724 1.558650 0.735240 15 1 0 0.319934 -0.431163 1.421642 16 1 0 1.520340 0.837619 1.478199 17 35 0 -2.070956 -0.890902 -0.066667 18 17 0 0.876985 3.073014 -0.155818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526821 0.000000 3 C 2.546685 1.528313 0.000000 4 C 3.911682 2.547059 1.527958 0.000000 5 H 4.218147 2.804753 2.173284 1.093562 0.000000 6 H 4.719810 3.498681 2.179447 1.092434 1.766314 7 H 4.245620 2.816853 2.175213 1.093486 1.765088 8 H 2.784004 2.155987 1.095603 2.159227 3.073395 9 H 2.753891 2.150449 1.095507 2.156417 2.518970 10 H 2.149329 1.095656 2.151929 2.759567 2.568830 11 H 2.149318 1.094397 2.161333 2.794354 3.149499 12 C 1.506930 2.546288 3.899451 5.087691 5.204543 13 H 2.227536 2.706105 4.214188 5.157788 5.180967 14 H 2.219108 3.508222 4.752974 6.038571 6.227271 15 H 1.091815 2.162189 2.853672 4.265582 4.802110 16 H 1.093305 2.162993 2.725536 4.162696 4.400192 17 Br 3.294315 3.857050 4.996771 5.975674 6.436369 18 Cl 2.974241 3.708283 4.872561 5.910022 5.674339 6 7 8 9 10 6 H 0.000000 7 H 1.766226 0.000000 8 H 2.504781 2.520911 0.000000 9 H 2.497330 3.072561 1.752414 0.000000 10 H 3.763022 3.122143 3.056787 2.503378 0.000000 11 H 3.797948 2.620603 2.505346 3.058873 1.757326 12 C 6.009776 5.296667 4.225965 4.122778 2.721017 13 H 6.173686 5.198006 4.625962 4.618642 2.690601 14 H 6.911463 6.238893 4.917847 4.914935 3.783086 15 H 4.967268 4.473401 2.653073 3.182352 3.055112 16 H 4.821714 4.734320 3.020414 2.479656 2.560153 17 Br 6.855479 5.688233 4.812596 5.681187 4.497637 18 Cl 6.783554 6.368185 5.507704 4.706111 3.279975 11 12 13 14 15 11 H 0.000000 12 C 2.834124 0.000000 13 H 2.668283 1.076475 0.000000 14 H 3.742721 1.077635 1.808705 0.000000 15 H 2.456998 2.110892 2.813699 2.433210 0.000000 16 H 3.056393 2.120108 3.017570 2.633140 1.747565 17 Br 3.294039 2.888996 2.716500 2.830689 2.853555 18 Cl 4.325676 2.129278 2.491679 2.499507 3.883033 16 17 18 16 H 0.000000 17 Br 4.274553 0.000000 18 Cl 2.842694 4.940742 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9551292 0.6324626 0.3969075 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.6708572260 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.6430332025 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.894364 0.255449 0.796620 2 C 2 1.9255 1.100 1.767135 -0.526752 -0.181958 3 C 3 1.9255 1.100 2.873626 -1.321398 0.510829 4 C 4 1.9255 1.100 3.773411 -2.068872 -0.472190 5 H 5 1.4430 1.100 4.251889 -1.374715 -1.168668 6 H 6 1.4430 1.100 4.562289 -2.618582 0.046368 7 H 7 1.4430 1.100 3.198509 -2.787094 -1.063255 8 H 8 1.4430 1.100 2.425545 -2.031849 1.214271 9 H 9 1.4430 1.100 3.480614 -0.636324 1.112806 10 H 10 1.4430 1.100 2.220212 0.172930 -0.893034 11 H 11 1.4430 1.100 1.133148 -1.201880 -0.765027 12 C 12 1.9255 1.100 -0.082000 1.194535 0.136567 13 H 13 1.4430 1.100 -0.332184 1.024161 -0.896477 14 H 14 1.4430 1.100 -0.900724 1.558650 0.735240 15 H 15 1.4430 1.100 0.319934 -0.431163 1.421642 16 H 16 1.4430 1.100 1.520340 0.837619 1.478199 17 Br 17 2.0945 1.100 -2.070956 -0.890902 -0.066667 18 Cl 18 1.9735 1.100 0.876985 3.073014 -0.155818 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.09D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000119 0.000166 0.000004 Rot= 1.000000 -0.000002 0.000001 0.000011 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7766643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1023 117. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1227 66. Error on total polarization charges = 0.03346 SCF Done: E(RB3LYP) = -3231.80448957 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.76414788D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.02D-01 1.37D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.05D-03 1.02D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.34D-04 1.76D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 1.01D-06 1.29D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.45D-09 4.90D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.81D-12 2.24D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.72D-15 9.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003168518 0.005719174 -0.000478327 2 6 0.000914809 0.002078457 -0.000038438 3 6 -0.000292083 0.000091826 -0.000051833 4 6 -0.000327146 -0.000168561 0.000026691 5 1 0.000005523 -0.000013722 0.000024275 6 1 -0.000050556 -0.000042861 0.000009027 7 1 -0.000028855 0.000009141 -0.000025173 8 1 -0.000097263 0.000017380 -0.000039670 9 1 0.000014548 -0.000064155 0.000038579 10 1 0.000238253 -0.000006931 -0.000087568 11 1 -0.000089514 0.000276657 0.000059816 12 6 0.012667930 0.018592014 -0.001168856 13 1 0.000190421 0.000246192 0.000305042 14 1 0.000542911 0.000394189 -0.000048690 15 1 -0.000565199 0.000612718 -0.000691268 16 1 0.000466754 -0.000332090 0.000462987 17 35 -0.009992359 -0.008424196 -0.001478067 18 17 -0.006766692 -0.018985231 0.003181472 ------------------------------------------------------------------- Cartesian Forces: Max 0.018985231 RMS 0.004610286 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: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 2.12116 # 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 0.895998 0.258408 0.796367 2 6 0 1.767610 -0.525668 -0.181979 3 6 0 2.873473 -1.321348 0.510802 4 6 0 3.773239 -2.068959 -0.472176 5 1 0 4.251923 -1.374800 -1.168518 6 1 0 4.561972 -2.618848 0.046425 7 1 0 3.198328 -2.787036 -1.063410 8 1 0 2.424938 -2.031739 1.214023 9 1 0 3.480703 -0.636721 1.113047 10 1 0 2.221682 0.172897 -0.893574 11 1 0 1.132600 -1.200168 -0.764661 12 6 0 -0.075514 1.204049 0.135976 13 1 0 -0.331014 1.025695 -0.894706 14 1 0 -0.897428 1.561099 0.734982 15 1 0 0.316492 -0.427418 1.417450 16 1 0 1.523200 0.835651 1.481024 17 35 0 -2.071737 -0.891560 -0.066783 18 17 0 0.875800 3.069662 -0.155256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526972 0.000000 3 C 2.547074 1.528393 0.000000 4 C 3.912078 2.547255 1.527988 0.000000 5 H 4.217864 2.804656 2.173269 1.093566 0.000000 6 H 4.720210 3.498861 2.179491 1.092440 1.766315 7 H 4.246672 2.817385 2.175297 1.093488 1.765083 8 H 2.785115 2.156189 1.095609 2.159297 3.073425 9 H 2.753588 2.150375 1.095510 2.156343 2.518944 10 H 2.149570 1.095692 2.151714 2.758772 2.567653 11 H 2.149473 1.094398 2.161511 2.795231 3.150202 12 C 1.508041 2.547572 3.900596 5.088745 5.203737 13 H 2.225762 2.705353 4.213408 5.157549 5.180798 14 H 2.217464 3.506828 4.751679 6.037357 6.225643 15 H 1.091755 2.161844 2.856444 4.267838 4.803371 16 H 1.093320 2.162985 2.723456 4.161060 4.399102 17 Br 3.297712 3.858462 4.997342 5.976148 6.437081 18 Cl 2.968020 3.704381 4.869836 5.907708 5.672579 6 7 8 9 10 6 H 0.000000 7 H 1.766224 0.000000 8 H 2.504974 2.520973 0.000000 9 H 2.497129 3.072549 1.752401 0.000000 10 H 3.762233 3.121519 3.056746 2.503427 0.000000 11 H 3.798829 2.621951 2.505362 3.058897 1.757278 12 C 6.010727 5.299559 4.229039 4.121866 2.720360 13 H 6.173309 5.198234 4.624923 4.617780 2.691380 14 H 6.910218 6.238245 4.916918 4.913388 3.782611 15 H 4.970531 4.475202 2.657211 3.185703 3.054662 16 H 4.819313 4.733293 3.017672 2.476915 2.562389 17 Br 6.855832 5.688556 4.812542 5.682124 4.500011 18 Cl 6.781422 6.365516 5.504457 4.704401 3.278378 11 12 13 14 15 11 H 0.000000 12 C 2.837419 0.000000 13 H 2.667123 1.076753 0.000000 14 H 3.740928 1.077885 1.806479 0.000000 15 H 2.454543 2.111286 2.806576 2.427666 0.000000 16 H 3.056179 2.121498 3.019656 2.634823 1.748007 17 Br 3.293941 2.901309 2.718720 2.835025 2.849914 18 Cl 4.320737 2.114314 2.486159 2.492513 3.875022 16 17 18 16 H 0.000000 17 Br 4.278146 0.000000 18 Cl 2.843825 4.938327 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9558095 0.6323108 0.3969528 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.7257239548 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.6979003753 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.895998 0.258408 0.796367 2 C 2 1.9255 1.100 1.767610 -0.525668 -0.181979 3 C 3 1.9255 1.100 2.873473 -1.321348 0.510802 4 C 4 1.9255 1.100 3.773239 -2.068959 -0.472176 5 H 5 1.4430 1.100 4.251923 -1.374800 -1.168518 6 H 6 1.4430 1.100 4.561972 -2.618848 0.046425 7 H 7 1.4430 1.100 3.198328 -2.787036 -1.063410 8 H 8 1.4430 1.100 2.424938 -2.031739 1.214023 9 H 9 1.4430 1.100 3.480703 -0.636721 1.113047 10 H 10 1.4430 1.100 2.221682 0.172897 -0.893574 11 H 11 1.4430 1.100 1.132600 -1.200168 -0.764661 12 C 12 1.9255 1.100 -0.075514 1.204049 0.135976 13 H 13 1.4430 1.100 -0.331014 1.025695 -0.894706 14 H 14 1.4430 1.100 -0.897428 1.561099 0.734982 15 H 15 1.4430 1.100 0.316492 -0.427418 1.417450 16 H 16 1.4430 1.100 1.523200 0.835651 1.481024 17 Br 17 2.0945 1.100 -2.071737 -0.891560 -0.066783 18 Cl 18 1.9735 1.100 0.875800 3.069662 -0.155256 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.10D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000122 0.000171 0.000004 Rot= 1.000000 -0.000002 0.000001 0.000011 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7737708. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 838 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1414 8. Error on total polarization charges = 0.03349 SCF Done: E(RB3LYP) = -3231.80522438 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.76659324D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.01D-01 1.33D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 5.02D-03 9.73D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.33D-04 1.76D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 1.00D-06 1.28D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.46D-09 4.93D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.83D-12 2.29D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.68D-15 9.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003231487 0.005876466 -0.000502121 2 6 0.000949617 0.002172237 -0.000043282 3 6 -0.000308286 0.000107010 -0.000055219 4 6 -0.000346497 -0.000171890 0.000029045 5 1 0.000005838 -0.000014508 0.000025304 6 1 -0.000053591 -0.000044611 0.000009845 7 1 -0.000030870 0.000010005 -0.000025996 8 1 -0.000102495 0.000019106 -0.000042044 9 1 0.000014916 -0.000066585 0.000040696 10 1 0.000245366 -0.000004311 -0.000089953 11 1 -0.000090289 0.000287278 0.000060464 12 6 0.012706661 0.018661758 -0.001166128 13 1 0.000206738 0.000268254 0.000313077 14 1 0.000560548 0.000406890 -0.000047026 15 1 -0.000558422 0.000631219 -0.000697081 16 1 0.000467141 -0.000320655 0.000459402 17 35 -0.010139736 -0.008544722 -0.001504715 18 17 -0.006758125 -0.019272943 0.003235731 ------------------------------------------------------------------- Cartesian Forces: Max 0.019272943 RMS 0.004655704 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: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 2.21339 # 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 0.897652 0.261426 0.796103 2 6 0 1.768101 -0.524542 -0.182003 3 6 0 2.873313 -1.321290 0.510773 4 6 0 3.773058 -2.069047 -0.472161 5 1 0 4.251959 -1.374890 -1.168362 6 1 0 4.561639 -2.619122 0.046487 7 1 0 3.198135 -2.786972 -1.063570 8 1 0 2.424303 -2.031618 1.213762 9 1 0 3.480795 -0.637130 1.113300 10 1 0 2.223186 0.172882 -0.894125 11 1 0 1.132053 -1.198402 -0.764295 12 6 0 -0.069059 1.213523 0.135392 13 1 0 -0.329754 1.027351 -0.892898 14 1 0 -0.894049 1.563605 0.734737 15 1 0 0.313122 -0.423587 1.413256 16 1 0 1.526041 0.833772 1.483803 17 35 0 -2.072524 -0.892223 -0.066900 18 17 0 0.874626 3.066286 -0.154689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527127 0.000000 3 C 2.547476 1.528475 0.000000 4 C 3.912487 2.547457 1.528019 0.000000 5 H 4.217586 2.804559 2.173254 1.093570 0.000000 6 H 4.720623 3.499047 2.179536 1.092446 1.766316 7 H 4.247745 2.817933 2.175383 1.093489 1.765079 8 H 2.786244 2.156394 1.095614 2.159369 3.073456 9 H 2.753297 2.150303 1.095512 2.156267 2.518921 10 H 2.149825 1.095729 2.151500 2.757971 2.566462 11 H 2.149624 1.094398 2.161686 2.796118 3.150910 12 C 1.509158 2.548876 3.901761 5.089818 5.202966 13 H 2.223936 2.704577 4.212605 5.157302 5.180612 14 H 2.215769 3.505398 4.750347 6.036112 6.223982 15 H 1.091694 2.161482 2.859182 4.270069 4.804599 16 H 1.093336 2.162989 2.721437 4.159475 4.398045 17 Br 3.301156 3.859901 4.997910 5.976619 6.437801 18 Cl 2.961718 3.700418 4.867074 5.905366 5.670799 6 7 8 9 10 6 H 0.000000 7 H 1.766223 0.000000 8 H 2.505174 2.521034 0.000000 9 H 2.496919 3.072536 1.752388 0.000000 10 H 3.761437 3.120894 3.056707 2.503489 0.000000 11 H 3.799721 2.623322 2.505368 3.058918 1.757227 12 C 6.011692 5.302455 4.232101 4.121005 2.719783 13 H 6.172920 5.198479 4.623866 4.616883 2.692140 14 H 6.908939 6.237580 4.915949 4.911803 3.782123 15 H 4.973764 4.477003 2.661324 3.189001 3.054198 16 H 4.816971 4.732314 3.015005 2.474245 2.564630 17 Br 6.856177 5.688872 4.812460 5.683071 4.502430 18 Cl 6.779263 6.362813 5.501162 4.702681 3.276761 11 12 13 14 15 11 H 0.000000 12 C 2.840684 0.000000 13 H 2.665969 1.077034 0.000000 14 H 3.739100 1.078138 1.804216 0.000000 15 H 2.452083 2.111665 2.799438 2.422103 0.000000 16 H 3.055962 2.122915 3.021615 2.636398 1.748457 17 Br 3.293845 2.913582 2.721081 2.839458 2.846364 18 Cl 4.315722 2.099386 2.480473 2.485426 3.866905 16 17 18 16 H 0.000000 17 Br 4.281754 0.000000 18 Cl 2.844841 4.935909 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9564992 0.6321549 0.3969977 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.7849652273 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.7571417787 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.897652 0.261426 0.796103 2 C 2 1.9255 1.100 1.768101 -0.524542 -0.182003 3 C 3 1.9255 1.100 2.873313 -1.321290 0.510773 4 C 4 1.9255 1.100 3.773058 -2.069047 -0.472161 5 H 5 1.4430 1.100 4.251959 -1.374890 -1.168362 6 H 6 1.4430 1.100 4.561639 -2.619122 0.046487 7 H 7 1.4430 1.100 3.198135 -2.786972 -1.063570 8 H 8 1.4430 1.100 2.424303 -2.031618 1.213762 9 H 9 1.4430 1.100 3.480795 -0.637130 1.113300 10 H 10 1.4430 1.100 2.223186 0.172882 -0.894125 11 H 11 1.4430 1.100 1.132053 -1.198402 -0.764295 12 C 12 1.9255 1.100 -0.069059 1.213523 0.135392 13 H 13 1.4430 1.100 -0.329754 1.027351 -0.892898 14 H 14 1.4430 1.100 -0.894049 1.563605 0.734737 15 H 15 1.4430 1.100 0.313122 -0.423587 1.413256 16 H 16 1.4430 1.100 1.526041 0.833772 1.483803 17 Br 17 2.0945 1.100 -2.072524 -0.892223 -0.066900 18 Cl 18 1.9735 1.100 0.874626 3.066286 -0.154689 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.10D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000124 0.000176 0.000004 Rot= 1.000000 -0.000002 0.000001 0.000011 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7747347. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1023 121. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1011 747. Error on total polarization charges = 0.03352 SCF Done: E(RB3LYP) = -3231.80596312 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.76898176D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.01D-01 1.28D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.99D-03 9.95D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.32D-04 1.76D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.99D-07 1.22D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.46D-09 4.95D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.85D-12 2.33D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.63D-15 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003286911 0.006015919 -0.000523617 2 6 0.000984740 0.002265096 -0.000048718 3 6 -0.000324336 0.000123452 -0.000058581 4 6 -0.000366411 -0.000174669 0.000031519 5 1 0.000006194 -0.000015317 0.000026344 6 1 -0.000056755 -0.000046372 0.000010719 7 1 -0.000033005 0.000010963 -0.000026787 8 1 -0.000107829 0.000020932 -0.000044518 9 1 0.000015270 -0.000068975 0.000042898 10 1 0.000252017 -0.000001080 -0.000091928 11 1 -0.000090599 0.000297678 0.000060793 12 6 0.012680580 0.018631037 -0.001153290 13 1 0.000222027 0.000288786 0.000319378 14 1 0.000575417 0.000417652 -0.000044630 15 1 -0.000547536 0.000647442 -0.000698906 16 1 0.000465731 -0.000306196 0.000453349 17 35 -0.010264301 -0.008645638 -0.001528064 18 17 -0.006698116 -0.019460709 0.003274039 ------------------------------------------------------------------- Cartesian Forces: Max 0.019460709 RMS 0.004679176 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: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 2.30562 # 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 0.899333 0.264509 0.795829 2 6 0 1.768609 -0.523371 -0.182029 3 6 0 2.873144 -1.321223 0.510742 4 6 0 3.772867 -2.069136 -0.472144 5 1 0 4.251998 -1.374985 -1.168200 6 1 0 4.561286 -2.619408 0.046554 7 1 0 3.197928 -2.786903 -1.063734 8 1 0 2.423636 -2.031486 1.213485 9 1 0 3.480889 -0.637554 1.113566 10 1 0 2.224727 0.172889 -0.894686 11 1 0 1.131505 -1.196574 -0.763928 12 6 0 -0.062636 1.222953 0.134816 13 1 0 -0.328405 1.029124 -0.891052 14 1 0 -0.890589 1.566168 0.734508 15 1 0 0.309831 -0.419666 1.409064 16 1 0 1.528868 0.831989 1.486538 17 35 0 -2.073320 -0.892893 -0.067018 18 17 0 0.873468 3.062888 -0.154117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527286 0.000000 3 C 2.547891 1.528560 0.000000 4 C 3.912909 2.547667 1.528052 0.000000 5 H 4.217311 2.804461 2.173241 1.093575 0.000000 6 H 4.721048 3.499238 2.179582 1.092452 1.766316 7 H 4.248839 2.818499 2.175472 1.093491 1.765074 8 H 2.787388 2.156602 1.095618 2.159442 3.073488 9 H 2.753017 2.150233 1.095514 2.156190 2.518902 10 H 2.150094 1.095765 2.151289 2.757164 2.565258 11 H 2.149770 1.094400 2.161858 2.797016 3.151626 12 C 1.510277 2.550195 3.902942 5.090907 5.202230 13 H 2.222059 2.703779 4.211778 5.157047 5.180410 14 H 2.214023 3.503933 4.748977 6.034838 6.222289 15 H 1.091634 2.161102 2.861880 4.272272 4.805788 16 H 1.093355 2.163005 2.719481 4.157943 4.397022 17 Br 3.304656 3.861372 4.998478 5.977087 6.438529 18 Cl 2.955332 3.696391 4.864275 5.902993 5.668999 6 7 8 9 10 6 H 0.000000 7 H 1.766222 0.000000 8 H 2.505380 2.521093 0.000000 9 H 2.496701 3.072524 1.752374 0.000000 10 H 3.760633 3.120267 3.056668 2.503564 0.000000 11 H 3.800623 2.624717 2.505363 3.058936 1.757175 12 C 6.012669 5.305351 4.235144 4.120195 2.719291 13 H 6.172518 5.198741 4.622785 4.615954 2.692886 14 H 6.907624 6.236897 4.914938 4.910182 3.781626 15 H 4.976964 4.478800 2.665405 3.192240 3.053721 16 H 4.814691 4.731387 3.012417 2.471649 2.566877 17 Br 6.856512 5.689181 4.812348 5.684031 4.504902 18 Cl 6.777076 6.360077 5.497818 4.700950 3.275124 11 12 13 14 15 11 H 0.000000 12 C 2.843910 0.000000 13 H 2.664813 1.077316 0.000000 14 H 3.737234 1.078393 1.801919 0.000000 15 H 2.449618 2.112022 2.792288 2.416521 0.000000 16 H 3.055742 2.124356 3.023451 2.637866 1.748912 17 Br 3.293753 2.925815 2.723584 2.843990 2.842916 18 Cl 4.310623 2.084499 2.474626 2.478250 3.858679 16 17 18 16 H 0.000000 17 Br 4.285383 0.000000 18 Cl 2.845735 4.933493 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9571985 0.6319937 0.3970417 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.8483958119 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.8205722525 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.899333 0.264509 0.795829 2 C 2 1.9255 1.100 1.768609 -0.523371 -0.182029 3 C 3 1.9255 1.100 2.873144 -1.321223 0.510742 4 C 4 1.9255 1.100 3.772867 -2.069136 -0.472144 5 H 5 1.4430 1.100 4.251998 -1.374985 -1.168200 6 H 6 1.4430 1.100 4.561286 -2.619408 0.046554 7 H 7 1.4430 1.100 3.197928 -2.786903 -1.063734 8 H 8 1.4430 1.100 2.423636 -2.031486 1.213485 9 H 9 1.4430 1.100 3.480889 -0.637554 1.113566 10 H 10 1.4430 1.100 2.224727 0.172889 -0.894686 11 H 11 1.4430 1.100 1.131505 -1.196574 -0.763928 12 C 12 1.9255 1.100 -0.062636 1.222953 0.134816 13 H 13 1.4430 1.100 -0.328405 1.029124 -0.891052 14 H 14 1.4430 1.100 -0.890589 1.566168 0.734508 15 H 15 1.4430 1.100 0.309831 -0.419666 1.409064 16 H 16 1.4430 1.100 1.528868 0.831989 1.486538 17 Br 17 2.0945 1.100 -2.073320 -0.892893 -0.067018 18 Cl 18 1.9735 1.100 0.873468 3.062888 -0.154117 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.10D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000127 0.000181 0.000005 Rot= 1.000000 -0.000002 0.000001 0.000011 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7756992. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 921 735. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1291. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1011 747. Error on total polarization charges = 0.03355 SCF Done: E(RB3LYP) = -3231.80670206 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.77128722D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.01D-01 1.24D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.96D-03 1.07D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.30D-04 1.75D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.94D-07 1.16D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.46D-09 4.96D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.86D-12 2.38D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.89D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003334746 0.006135849 -0.000542292 2 6 0.001020293 0.002356776 -0.000054777 3 6 -0.000340140 0.000141198 -0.000061922 4 6 -0.000386908 -0.000176861 0.000034120 5 1 0.000006595 -0.000016150 0.000027398 6 1 -0.000060057 -0.000048151 0.000011649 7 1 -0.000035273 0.000012024 -0.000027544 8 1 -0.000113260 0.000022860 -0.000047095 9 1 0.000015611 -0.000071320 0.000045189 10 1 0.000258178 0.000002822 -0.000093437 11 1 -0.000090400 0.000307841 0.000060762 12 6 0.012587640 0.018496254 -0.001129754 13 1 0.000235921 0.000307304 0.000323859 14 1 0.000587233 0.000426201 -0.000041422 15 1 -0.000532421 0.000661110 -0.000696510 16 1 0.000462574 -0.000288672 0.000444796 17 35 -0.010366745 -0.008727490 -0.001548136 18 17 -0.006583586 -0.019541596 0.003295117 ------------------------------------------------------------------- Cartesian Forces: Max 0.019541596 RMS 0.004679800 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: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 2.39784 # 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 0.901044 0.267664 0.795545 2 6 0 1.769138 -0.522146 -0.182058 3 6 0 2.872967 -1.321146 0.510710 4 6 0 3.772664 -2.069227 -0.472126 5 1 0 4.252039 -1.375086 -1.168030 6 1 0 4.560911 -2.619706 0.046628 7 1 0 3.197707 -2.786827 -1.063903 8 1 0 2.422931 -2.031342 1.213191 9 1 0 3.480985 -0.637993 1.113847 10 1 0 2.226313 0.172922 -0.895257 11 1 0 1.130957 -1.194677 -0.763561 12 6 0 -0.056246 1.232334 0.134253 13 1 0 -0.326970 1.031011 -0.889172 14 1 0 -0.887048 1.568787 0.734299 15 1 0 0.306630 -0.415651 1.404879 16 1 0 1.531683 0.830312 1.489225 17 35 0 -2.074127 -0.893572 -0.067139 18 17 0 0.872330 3.059469 -0.153539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527448 0.000000 3 C 2.548318 1.528648 0.000000 4 C 3.913342 2.547884 1.528086 0.000000 5 H 4.217040 2.804361 2.173228 1.093579 0.000000 6 H 4.721483 3.499435 2.179630 1.092459 1.766317 7 H 4.249955 2.819084 2.175565 1.093492 1.765070 8 H 2.788547 2.156812 1.095623 2.159516 3.073520 9 H 2.752749 2.150165 1.095517 2.156112 2.518888 10 H 2.150378 1.095802 2.151080 2.756352 2.564040 11 H 2.149909 1.094403 2.162027 2.797926 3.152348 12 C 1.511391 2.551526 3.904135 5.092009 5.201529 13 H 2.220133 2.702957 4.210927 5.156782 5.180192 14 H 2.212227 3.502434 4.747570 6.033534 6.220568 15 H 1.091574 2.160704 2.864532 4.274442 4.806936 16 H 1.093376 2.163034 2.717592 4.156467 4.396035 17 Br 3.308222 3.862881 4.999046 5.977553 6.439270 18 Cl 2.948858 3.692296 4.861436 5.900589 5.667178 6 7 8 9 10 6 H 0.000000 7 H 1.766221 0.000000 8 H 2.505594 2.521150 0.000000 9 H 2.496474 3.072512 1.752360 0.000000 10 H 3.759823 3.119641 3.056631 2.503655 0.000000 11 H 3.801539 2.626139 2.505345 3.058952 1.757121 12 C 6.013654 5.308243 4.238161 4.119434 2.718883 13 H 6.172101 5.199016 4.621676 4.614995 2.693623 14 H 6.906275 6.236195 4.913882 4.908528 3.781126 15 H 4.980122 4.480590 2.669445 3.195413 3.053233 16 H 4.812477 4.730517 3.009914 2.469131 2.569130 17 Br 6.856837 5.689480 4.812203 5.685008 4.507435 18 Cl 6.774860 6.357304 5.494422 4.699210 3.273464 11 12 13 14 15 11 H 0.000000 12 C 2.847087 0.000000 13 H 2.663647 1.077599 0.000000 14 H 3.735326 1.078651 1.799596 0.000000 15 H 2.447146 2.112350 2.785130 2.410921 0.000000 16 H 3.055521 2.125816 3.025168 2.639228 1.749370 17 Br 3.293665 2.938006 2.726228 2.848627 2.839586 18 Cl 4.305434 2.069661 2.468626 2.470991 3.850343 16 17 18 16 H 0.000000 17 Br 4.289046 0.000000 18 Cl 2.846500 4.931085 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9579076 0.6318260 0.3970844 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.9157923441 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.8879684962 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.901044 0.267664 0.795545 2 C 2 1.9255 1.100 1.769138 -0.522146 -0.182058 3 C 3 1.9255 1.100 2.872967 -1.321146 0.510710 4 C 4 1.9255 1.100 3.772664 -2.069227 -0.472126 5 H 5 1.4430 1.100 4.252039 -1.375086 -1.168030 6 H 6 1.4430 1.100 4.560911 -2.619706 0.046628 7 H 7 1.4430 1.100 3.197707 -2.786827 -1.063903 8 H 8 1.4430 1.100 2.422931 -2.031342 1.213191 9 H 9 1.4430 1.100 3.480985 -0.637993 1.113847 10 H 10 1.4430 1.100 2.226313 0.172922 -0.895257 11 H 11 1.4430 1.100 1.130957 -1.194677 -0.763561 12 C 12 1.9255 1.100 -0.056246 1.232334 0.134253 13 H 13 1.4430 1.100 -0.326970 1.031011 -0.889172 14 H 14 1.4430 1.100 -0.887048 1.568787 0.734299 15 H 15 1.4430 1.100 0.306630 -0.415651 1.404879 16 H 16 1.4430 1.100 1.531683 0.830312 1.489225 17 Br 17 2.0945 1.100 -2.074127 -0.893572 -0.067139 18 Cl 18 1.9735 1.100 0.872330 3.059469 -0.153539 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.10D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000130 0.000187 0.000005 Rot= 1.000000 -0.000002 0.000001 0.000011 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7756992. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1016 126. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 424. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 800 617. Error on total polarization charges = 0.03357 SCF Done: E(RB3LYP) = -3231.80743733 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.77347829D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.01D-01 1.20D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.93D-03 1.11D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.29D-04 1.75D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.88D-07 1.20D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.45D-09 4.96D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.86D-12 2.42D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.86D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003374924 0.006234421 -0.000557558 2 6 0.001056405 0.002446975 -0.000061485 3 6 -0.000355590 0.000160296 -0.000065245 4 6 -0.000408007 -0.000178428 0.000036854 5 1 0.000007048 -0.000017012 0.000028465 6 1 -0.000063507 -0.000049954 0.000012635 7 1 -0.000037687 0.000013201 -0.000028266 8 1 -0.000118785 0.000024897 -0.000049780 9 1 0.000015942 -0.000073614 0.000047572 10 1 0.000263824 0.000007465 -0.000094420 11 1 -0.000089639 0.000317752 0.000060324 12 6 0.012425959 0.018254240 -0.001094967 13 1 0.000248104 0.000323328 0.000326431 14 1 0.000595586 0.000432239 -0.000037294 15 1 -0.000512941 0.000671926 -0.000689639 16 1 0.000457735 -0.000268060 0.000433718 17 35 -0.010447749 -0.008790825 -0.001564997 18 17 -0.006411621 -0.019508847 0.003297652 ------------------------------------------------------------------- Cartesian Forces: Max 0.019508847 RMS 0.004656769 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= -0.0000228189 Current lowest Hessian eigenvalue = 0.0000041551 Pt143 Step number 1 out of a maximum of 20 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 2.49007 # 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 0.902792 0.270896 0.795252 2 6 0 1.769692 -0.520864 -0.182092 3 6 0 2.872780 -1.321058 0.510675 4 6 0 3.772448 -2.069319 -0.472106 5 1 0 4.252084 -1.375193 -1.167853 6 1 0 4.560511 -2.620018 0.046708 7 1 0 3.197468 -2.786742 -1.064079 8 1 0 2.422186 -2.031183 1.212878 9 1 0 3.481084 -0.638452 1.114147 10 1 0 2.227948 0.172986 -0.895839 11 1 0 1.130410 -1.192699 -0.763194 12 6 0 -0.049891 1.241661 0.133704 13 1 0 -0.325450 1.033008 -0.887258 14 1 0 -0.883429 1.571462 0.734114 15 1 0 0.303527 -0.411536 1.400706 16 1 0 1.534493 0.828754 1.491865 17 35 0 -2.074948 -0.894263 -0.067262 18 17 0 0.871214 3.056029 -0.152957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527612 0.000000 3 C 2.548755 1.528738 0.000000 4 C 3.913787 2.548108 1.528122 0.000000 5 H 4.216769 2.804260 2.173216 1.093583 0.000000 6 H 4.721928 3.499638 2.179678 1.092465 1.766317 7 H 4.251094 2.819690 2.175661 1.093494 1.765065 8 H 2.789719 2.157024 1.095628 2.159592 3.073553 9 H 2.752489 2.150099 1.095520 2.156032 2.518879 10 H 2.150678 1.095838 2.150874 2.755533 2.562806 11 H 2.150040 1.094406 2.162192 2.798850 3.153078 12 C 1.512494 2.552862 3.905335 5.093121 5.200862 13 H 2.218159 2.702109 4.210050 5.156506 5.179960 14 H 2.210383 3.500901 4.746125 6.032201 6.218822 15 H 1.091515 2.160287 2.867131 4.276574 4.808038 16 H 1.093399 2.163080 2.715775 4.155051 4.395085 17 Br 3.311866 3.864436 4.999617 5.978018 6.440025 18 Cl 2.942289 3.688126 4.858556 5.898153 5.665335 6 7 8 9 10 6 H 0.000000 7 H 1.766219 0.000000 8 H 2.505816 2.521203 0.000000 9 H 2.496235 3.072500 1.752345 0.000000 10 H 3.759005 3.119017 3.056596 2.503762 0.000000 11 H 3.802469 2.627591 2.505314 3.058965 1.757067 12 C 6.014644 5.311126 4.241143 4.118723 2.718562 13 H 6.171669 5.199299 4.620534 4.614011 2.694355 14 H 6.904890 6.235475 4.912774 4.906843 3.780628 15 H 4.983233 4.482372 2.673433 3.198511 3.052733 16 H 4.810331 4.729708 3.007502 2.466693 2.571389 17 Br 6.857152 5.689770 4.812022 5.686005 4.510041 18 Cl 6.772613 6.354493 5.490969 4.697463 3.271779 11 12 13 14 15 11 H 0.000000 12 C 2.850201 0.000000 13 H 2.662460 1.077883 0.000000 14 H 3.733371 1.078909 1.797253 0.000000 15 H 2.444670 2.112643 2.777966 2.405305 0.000000 16 H 3.055298 2.127291 3.026769 2.640483 1.749831 17 Br 3.293585 2.950155 2.729013 2.853369 2.836388 18 Cl 4.300147 2.054882 2.462482 2.463658 3.841894 16 17 18 16 H 0.000000 17 Br 4.292753 0.000000 18 Cl 2.847127 4.928694 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9586266 0.6316503 0.3971253 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.9868810646 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.9590568080 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.902792 0.270896 0.795252 2 C 2 1.9255 1.100 1.769692 -0.520864 -0.182092 3 C 3 1.9255 1.100 2.872780 -1.321058 0.510675 4 C 4 1.9255 1.100 3.772448 -2.069319 -0.472106 5 H 5 1.4430 1.100 4.252084 -1.375193 -1.167853 6 H 6 1.4430 1.100 4.560511 -2.620018 0.046708 7 H 7 1.4430 1.100 3.197468 -2.786742 -1.064079 8 H 8 1.4430 1.100 2.422186 -2.031183 1.212878 9 H 9 1.4430 1.100 3.481084 -0.638452 1.114147 10 H 10 1.4430 1.100 2.227948 0.172986 -0.895839 11 H 11 1.4430 1.100 1.130410 -1.192699 -0.763194 12 C 12 1.9255 1.100 -0.049891 1.241661 0.133704 13 H 13 1.4430 1.100 -0.325450 1.033008 -0.887258 14 H 14 1.4430 1.100 -0.883429 1.571462 0.734114 15 H 15 1.4430 1.100 0.303527 -0.411536 1.400706 16 H 16 1.4430 1.100 1.534493 0.828754 1.491865 17 Br 17 2.0945 1.100 -2.074948 -0.894263 -0.067262 18 Cl 18 1.9735 1.100 0.871214 3.056029 -0.152957 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.10D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000133 0.000193 0.000005 Rot= 1.000000 -0.000002 0.000001 0.000011 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7747347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 923 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 804 743. Error on total polarization charges = 0.03359 SCF Done: E(RB3LYP) = -3231.80816496 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.77552009D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.00D-01 1.15D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.90D-03 1.08D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.28D-04 1.74D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.83D-07 1.24D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.44D-09 4.95D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.86D-12 2.47D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.82D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003407338 0.006309653 -0.000568729 2 6 0.001093222 0.002535354 -0.000068863 3 6 -0.000370550 0.000180787 -0.000068560 4 6 -0.000429721 -0.000179334 0.000039727 5 1 0.000007559 -0.000017903 0.000029547 6 1 -0.000067114 -0.000051791 0.000013674 7 1 -0.000040260 0.000014506 -0.000028950 8 1 -0.000124394 0.000027048 -0.000052575 9 1 0.000016263 -0.000075849 0.000050047 10 1 0.000268931 0.000012921 -0.000094806 11 1 -0.000088265 0.000327385 0.000059416 12 6 0.012193771 0.017902445 -0.001048452 13 1 0.000258255 0.000336381 0.000327042 14 1 0.000600112 0.000435394 -0.000032231 15 1 -0.000488963 0.000679570 -0.000678037 16 1 0.000451301 -0.000244369 0.000420092 17 35 -0.010507883 -0.008836162 -0.001578749 18 17 -0.006179602 -0.019356036 0.003280406 ------------------------------------------------------------------- Cartesian Forces: Max 0.019356036 RMS 0.004609407 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: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 2.58230 # 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 0.904583 0.274213 0.794949 2 6 0 1.770274 -0.519514 -0.182130 3 6 0 2.872582 -1.320958 0.510639 4 6 0 3.772218 -2.069413 -0.472085 5 1 0 4.252133 -1.375308 -1.167665 6 1 0 4.560081 -2.620346 0.046797 7 1 0 3.197208 -2.786647 -1.064262 8 1 0 2.421392 -2.031008 1.212541 9 1 0 3.481187 -0.638931 1.114467 10 1 0 2.229640 0.173088 -0.896431 11 1 0 1.129864 -1.190631 -0.762828 12 6 0 -0.043573 1.250928 0.133173 13 1 0 -0.323848 1.035110 -0.885311 14 1 0 -0.879733 1.574189 0.733959 15 1 0 0.300539 -0.407317 1.396551 16 1 0 1.537304 0.827327 1.494454 17 35 0 -2.075786 -0.894967 -0.067388 18 17 0 0.870128 3.052572 -0.152371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527778 0.000000 3 C 2.549200 1.528831 0.000000 4 C 3.914242 2.548341 1.528161 0.000000 5 H 4.216499 2.804155 2.173205 1.093587 0.000000 6 H 4.722380 3.499847 2.179727 1.092472 1.766316 7 H 4.252254 2.820318 2.175761 1.093496 1.765060 8 H 2.790903 2.157238 1.095632 2.159669 3.073587 9 H 2.752237 2.150034 1.095522 2.155951 2.518876 10 H 2.150992 1.095875 2.150673 2.754710 2.561557 11 H 2.150160 1.094410 2.162353 2.799790 3.153817 12 C 1.513578 2.554197 3.906538 5.094238 5.200229 13 H 2.216141 2.701234 4.209144 5.156216 5.179714 14 H 2.208492 3.499335 4.744640 6.030839 6.217053 15 H 1.091457 2.159848 2.869667 4.278659 4.809086 16 H 1.093424 2.163143 2.714035 4.153699 4.394175 17 Br 3.315601 3.866046 5.000193 5.978482 6.440799 18 Cl 2.935623 3.683877 4.855633 5.895683 5.663471 6 7 8 9 10 6 H 0.000000 7 H 1.766218 0.000000 8 H 2.506046 2.521252 0.000000 9 H 2.495985 3.072489 1.752330 0.000000 10 H 3.758179 3.118395 3.056562 2.503888 0.000000 11 H 3.803415 2.629077 2.505267 3.058975 1.757011 12 C 6.015634 5.313993 4.244077 4.118062 2.718330 13 H 6.171219 5.199585 4.619351 4.613004 2.695089 14 H 6.903469 6.234736 4.911609 4.905130 3.780139 15 H 4.986285 4.484139 2.677359 3.201521 3.052224 16 H 4.808257 4.728965 3.005189 2.464342 2.573653 17 Br 6.857456 5.690051 4.811800 5.687028 4.512732 18 Cl 6.770334 6.351640 5.487458 4.695711 3.270065 11 12 13 14 15 11 H 0.000000 12 C 2.853240 0.000000 13 H 2.661240 1.078166 0.000000 14 H 3.731364 1.079169 1.794895 0.000000 15 H 2.442187 2.112892 2.770803 2.399673 0.000000 16 H 3.055075 2.128778 3.028257 2.641633 1.750291 17 Br 3.293516 2.962260 2.731937 2.858222 2.833344 18 Cl 4.294752 2.040173 2.456204 2.456260 3.833331 16 17 18 16 H 0.000000 17 Br 4.296518 0.000000 18 Cl 2.847608 4.926328 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9593557 0.6314649 0.3971636 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.0613244513 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.0334997174 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.904583 0.274213 0.794949 2 C 2 1.9255 1.100 1.770274 -0.519514 -0.182130 3 C 3 1.9255 1.100 2.872582 -1.320958 0.510639 4 C 4 1.9255 1.100 3.772218 -2.069413 -0.472085 5 H 5 1.4430 1.100 4.252133 -1.375308 -1.167665 6 H 6 1.4430 1.100 4.560081 -2.620346 0.046797 7 H 7 1.4430 1.100 3.197208 -2.786647 -1.064262 8 H 8 1.4430 1.100 2.421392 -2.031008 1.212541 9 H 9 1.4430 1.100 3.481187 -0.638931 1.114467 10 H 10 1.4430 1.100 2.229640 0.173088 -0.896431 11 H 11 1.4430 1.100 1.129864 -1.190631 -0.762828 12 C 12 1.9255 1.100 -0.043573 1.250928 0.133173 13 H 13 1.4430 1.100 -0.323848 1.035110 -0.885311 14 H 14 1.4430 1.100 -0.879733 1.574189 0.733959 15 H 15 1.4430 1.100 0.300539 -0.407317 1.396551 16 H 16 1.4430 1.100 1.537304 0.827327 1.494454 17 Br 17 2.0945 1.100 -2.075786 -0.894967 -0.067388 18 Cl 18 1.9735 1.100 0.870128 3.052572 -0.152371 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000137 0.000199 0.000006 Rot= 1.000000 -0.000001 0.000001 0.000011 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7756992. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 819 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1415 8. Error on total polarization charges = 0.03361 SCF Done: E(RB3LYP) = -3231.80888086 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.77737446D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.99D-02 1.15D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.87D-03 1.04D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.27D-04 1.73D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.76D-07 1.27D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.43D-09 4.94D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.85D-12 2.53D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.77D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003431857 0.006359375 -0.000575008 2 6 0.001130885 0.002621504 -0.000076930 3 6 -0.000384863 0.000202707 -0.000071883 4 6 -0.000452053 -0.000179547 0.000042743 5 1 0.000008138 -0.000018827 0.000030646 6 1 -0.000070886 -0.000053673 0.000014764 7 1 -0.000043006 0.000015954 -0.000029596 8 1 -0.000130078 0.000029318 -0.000055481 9 1 0.000016576 -0.000078016 0.000052614 10 1 0.000273472 0.000019269 -0.000094514 11 1 -0.000086214 0.000336715 0.000057972 12 6 0.011889698 0.017439383 -0.000990055 13 1 0.000266051 0.000346001 0.000325649 14 1 0.000600602 0.000435415 -0.000026212 15 1 -0.000460352 0.000683702 -0.000661421 16 1 0.000443369 -0.000217612 0.000403880 17 35 -0.010547928 -0.008864557 -0.001589418 18 17 -0.005885266 -0.019077112 0.003242252 ------------------------------------------------------------------- Cartesian Forces: Max 0.019077112 RMS 0.004537272 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: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 2.67453 # 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 0.906426 0.277626 0.794638 2 6 0 1.770890 -0.518088 -0.182173 3 6 0 2.872372 -1.320843 0.510599 4 6 0 3.771969 -2.069509 -0.472061 5 1 0 4.252187 -1.375431 -1.167467 6 1 0 4.559616 -2.620695 0.046894 7 1 0 3.196925 -2.786541 -1.064452 8 1 0 2.420545 -2.030814 1.212178 9 1 0 3.481294 -0.639434 1.114811 10 1 0 2.231398 0.173236 -0.897032 11 1 0 1.129321 -1.188457 -0.762465 12 6 0 -0.037293 1.260127 0.132664 13 1 0 -0.322168 1.037308 -0.883331 14 1 0 -0.875962 1.576966 0.733842 15 1 0 0.297680 -0.402987 1.392424 16 1 0 1.540123 0.826047 1.496990 17 35 0 -2.076646 -0.895690 -0.067518 18 17 0 0.869078 3.049100 -0.151780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527945 0.000000 3 C 2.549652 1.528926 0.000000 4 C 3.914704 2.548581 1.528201 0.000000 5 H 4.216226 2.804046 2.173194 1.093592 0.000000 6 H 4.722836 3.500061 2.179777 1.092478 1.766315 7 H 4.253436 2.820969 2.175865 1.093498 1.765056 8 H 2.792094 2.157454 1.095637 2.159748 3.073622 9 H 2.751991 2.149971 1.095525 2.155869 2.518880 10 H 2.151323 1.095911 2.150476 2.753883 2.560292 11 H 2.150267 1.094414 2.162509 2.800746 3.154564 12 C 1.514637 2.555523 3.907736 5.095356 5.199629 13 H 2.214078 2.700327 4.208207 5.155911 5.179455 14 H 2.206556 3.497736 4.743116 6.029448 6.215266 15 H 1.091401 2.159387 2.872128 4.280688 4.810074 16 H 1.093451 2.163224 2.712377 4.152414 4.393304 17 Br 3.319443 3.867720 5.000775 5.978947 6.441596 18 Cl 2.928852 3.679541 4.852663 5.893176 5.661583 6 7 8 9 10 6 H 0.000000 7 H 1.766218 0.000000 8 H 2.506287 2.521297 0.000000 9 H 2.495720 3.072478 1.752314 0.000000 10 H 3.757346 3.117780 3.056531 2.504034 0.000000 11 H 3.804378 2.630599 2.505203 3.058982 1.756955 12 C 6.016620 5.316839 4.246953 4.117451 2.718191 13 H 6.170747 5.199869 4.618117 4.611980 2.695831 14 H 6.902012 6.233976 4.910380 4.903391 3.779668 15 H 4.989267 4.485888 2.681206 3.204431 3.051706 16 H 4.806261 4.728294 3.002984 2.462080 2.575920 17 Br 6.857748 5.690320 4.811533 5.688081 4.515522 18 Cl 6.768022 6.348744 5.483882 4.693955 3.268319 11 12 13 14 15 11 H 0.000000 12 C 2.856188 0.000000 13 H 2.659973 1.078447 0.000000 14 H 3.729297 1.079429 1.792531 0.000000 15 H 2.439701 2.113091 2.763643 2.394030 0.000000 16 H 3.054852 2.130270 3.029635 2.642677 1.750750 17 Br 3.293462 2.974320 2.735000 2.863188 2.830478 18 Cl 4.289237 2.025547 2.449804 2.448809 3.824653 16 17 18 16 H 0.000000 17 Br 4.300358 0.000000 18 Cl 2.847931 4.923998 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9600951 0.6312677 0.3971987 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.1386911115 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.1108658801 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.906426 0.277626 0.794638 2 C 2 1.9255 1.100 1.770890 -0.518088 -0.182173 3 C 3 1.9255 1.100 2.872372 -1.320843 0.510599 4 C 4 1.9255 1.100 3.771969 -2.069509 -0.472061 5 H 5 1.4430 1.100 4.252187 -1.375431 -1.167467 6 H 6 1.4430 1.100 4.559616 -2.620695 0.046894 7 H 7 1.4430 1.100 3.196925 -2.786541 -1.064452 8 H 8 1.4430 1.100 2.420545 -2.030814 1.212178 9 H 9 1.4430 1.100 3.481294 -0.639434 1.114811 10 H 10 1.4430 1.100 2.231398 0.173236 -0.897032 11 H 11 1.4430 1.100 1.129321 -1.188457 -0.762465 12 C 12 1.9255 1.100 -0.037293 1.260127 0.132664 13 H 13 1.4430 1.100 -0.322168 1.037308 -0.883331 14 H 14 1.4430 1.100 -0.875962 1.576966 0.733842 15 H 15 1.4430 1.100 0.297680 -0.402987 1.392424 16 H 16 1.4430 1.100 1.540123 0.826047 1.496990 17 Br 17 2.0945 1.100 -2.076646 -0.895690 -0.067518 18 Cl 18 1.9735 1.100 0.869078 3.049100 -0.151780 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000141 0.000206 0.000007 Rot= 1.000000 -0.000001 0.000001 0.000012 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7766643. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 614 348. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 908 351. Error on total polarization charges = 0.03363 SCF Done: E(RB3LYP) = -3231.80958088 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.77900154D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.97D-02 1.14D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.84D-03 1.02D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.26D-04 1.72D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.70D-07 1.29D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.42D-09 4.93D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.82D-12 2.59D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.71D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003448256 0.006381322 -0.000575544 2 6 0.001169520 0.002704947 -0.000085687 3 6 -0.000398336 0.000226079 -0.000075238 4 6 -0.000474991 -0.000179035 0.000045901 5 1 0.000008795 -0.000019788 0.000031762 6 1 -0.000074832 -0.000055615 0.000015897 7 1 -0.000045941 0.000017562 -0.000030204 8 1 -0.000135822 0.000031714 -0.000058501 9 1 0.000016884 -0.000080102 0.000055270 10 1 0.000277421 0.000026596 -0.000093455 11 1 -0.000083410 0.000345713 0.000055912 12 6 0.011512951 0.016864212 -0.000919659 13 1 0.000271156 0.000351772 0.000322237 14 1 0.000596776 0.000432117 -0.000019164 15 1 -0.000427024 0.000683979 -0.000639549 16 1 0.000434065 -0.000187840 0.000385051 17 35 -0.010568683 -0.008877119 -0.001597003 18 17 -0.005526783 -0.018666514 0.003181976 ------------------------------------------------------------------- Cartesian Forces: Max 0.018666514 RMS 0.004440143 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: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 2.76675 # 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 0.908330 0.281142 0.794319 2 6 0 1.771545 -0.516575 -0.182223 3 6 0 2.872149 -1.320712 0.510557 4 6 0 3.771701 -2.069608 -0.472035 5 1 0 4.252247 -1.375564 -1.167255 6 1 0 4.559112 -2.621067 0.047002 7 1 0 3.196613 -2.786420 -1.064652 8 1 0 2.419634 -2.030598 1.211785 9 1 0 3.481407 -0.639966 1.115183 10 1 0 2.233231 0.173441 -0.897641 11 1 0 1.128784 -1.186161 -0.762108 12 6 0 -0.031056 1.269250 0.132182 13 1 0 -0.320413 1.039596 -0.881319 14 1 0 -0.872118 1.579792 0.733769 15 1 0 0.294971 -0.398541 1.388337 16 1 0 1.542960 0.824934 1.499467 17 35 0 -2.077532 -0.896434 -0.067652 18 17 0 0.868070 3.045616 -0.151185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528112 0.000000 3 C 2.550107 1.529022 0.000000 4 C 3.915172 2.548828 1.528242 0.000000 5 H 4.215949 2.803931 2.173184 1.093596 0.000000 6 H 4.723294 3.500279 2.179827 1.092485 1.766314 7 H 4.254638 2.821647 2.175973 1.093499 1.765051 8 H 2.793288 2.157670 1.095641 2.159828 3.073657 9 H 2.751748 2.149910 1.095528 2.155785 2.518893 10 H 2.151671 1.095947 2.150286 2.753052 2.559010 11 H 2.150359 1.094420 2.162661 2.801720 3.155319 12 C 1.515661 2.556833 3.908922 5.096471 5.199064 13 H 2.211973 2.699388 4.207235 5.155585 5.179187 14 H 2.204575 3.496105 4.741548 6.028029 6.213463 15 H 1.091346 2.158902 2.874499 4.282651 4.810993 16 H 1.093480 2.163326 2.710809 4.151203 4.392475 17 Br 3.323409 3.869472 5.001368 5.979414 6.442421 18 Cl 2.921971 3.675111 4.849645 5.890631 5.659672 6 7 8 9 10 6 H 0.000000 7 H 1.766217 0.000000 8 H 2.506539 2.521335 0.000000 9 H 2.495439 3.072467 1.752298 0.000000 10 H 3.756507 3.117173 3.056503 2.504203 0.000000 11 H 3.805360 2.632162 2.505119 3.058984 1.756898 12 C 6.017596 5.319654 4.249755 4.116891 2.718149 13 H 6.170251 5.200142 4.616821 4.610942 2.696589 14 H 6.900515 6.233193 4.909078 4.901630 3.779221 15 H 4.992163 4.487610 2.684953 3.207221 3.051182 16 H 4.804347 4.727701 3.000897 2.459916 2.578187 17 Br 6.858028 5.690576 4.811215 5.689171 4.518428 18 Cl 6.765675 6.345800 5.480236 4.692199 3.266536 11 12 13 14 15 11 H 0.000000 12 C 2.859026 0.000000 13 H 2.658642 1.078727 0.000000 14 H 3.727164 1.079688 1.790167 0.000000 15 H 2.437212 2.113231 2.756496 2.388380 0.000000 16 H 3.054631 2.131762 3.030904 2.643615 1.751204 17 Br 3.293428 2.986332 2.738198 2.868273 2.827821 18 Cl 4.283590 2.011020 2.443298 2.441319 3.815860 16 17 18 16 H 0.000000 17 Br 4.304292 0.000000 18 Cl 2.848079 4.921717 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9608448 0.6310562 0.3972295 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.2184387916 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.1906130885 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.908330 0.281142 0.794319 2 C 2 1.9255 1.100 1.771545 -0.516575 -0.182223 3 C 3 1.9255 1.100 2.872149 -1.320712 0.510557 4 C 4 1.9255 1.100 3.771701 -2.069608 -0.472035 5 H 5 1.4430 1.100 4.252247 -1.375564 -1.167255 6 H 6 1.4430 1.100 4.559112 -2.621067 0.047002 7 H 7 1.4430 1.100 3.196613 -2.786420 -1.064652 8 H 8 1.4430 1.100 2.419634 -2.030598 1.211785 9 H 9 1.4430 1.100 3.481407 -0.639966 1.115183 10 H 10 1.4430 1.100 2.233231 0.173441 -0.897641 11 H 11 1.4430 1.100 1.128784 -1.186161 -0.762108 12 C 12 1.9255 1.100 -0.031056 1.269250 0.132182 13 H 13 1.4430 1.100 -0.320413 1.039596 -0.881319 14 H 14 1.4430 1.100 -0.872118 1.579792 0.733769 15 H 15 1.4430 1.100 0.294971 -0.398541 1.388337 16 H 16 1.4430 1.100 1.542960 0.824934 1.499467 17 Br 17 2.0945 1.100 -2.077532 -0.896434 -0.067652 18 Cl 18 1.9735 1.100 0.868070 3.045616 -0.151185 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000146 0.000214 0.000008 Rot= 1.000000 -0.000001 0.000001 0.000012 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7756992. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1005. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 979 203. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 985 347. Error on total polarization charges = 0.03365 SCF Done: E(RB3LYP) = -3231.81026083 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.78036208D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.94D-02 1.13D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.81D-03 1.01D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.25D-04 1.71D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.63D-07 1.30D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.40D-09 4.91D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.80D-12 2.65D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.65D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003456279 0.006372934 -0.000569369 2 6 0.001209262 0.002785105 -0.000095118 3 6 -0.000410736 0.000250915 -0.000078659 4 6 -0.000498506 -0.000177774 0.000049198 5 1 0.000009542 -0.000020789 0.000032897 6 1 -0.000078959 -0.000057634 0.000017065 7 1 -0.000049083 0.000019348 -0.000030776 8 1 -0.000141607 0.000034246 -0.000061635 9 1 0.000017190 -0.000082096 0.000058011 10 1 0.000280750 0.000034992 -0.000091522 11 1 -0.000079796 0.000354317 0.000053140 12 6 0.011062995 0.016175612 -0.000837058 13 1 0.000273241 0.000353294 0.000316823 14 1 0.000588436 0.000425324 -0.000011088 15 1 -0.000388959 0.000680005 -0.000612179 16 1 0.000423530 -0.000155142 0.000363596 17 35 -0.010570875 -0.008873675 -0.001601711 18 17 -0.005102704 -0.018118980 0.003098385 ------------------------------------------------------------------- Cartesian Forces: Max 0.018118980 RMS 0.004317889 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: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 2.85898 # 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 0.910307 0.284775 0.793994 2 6 0 1.772248 -0.514962 -0.182280 3 6 0 2.871911 -1.320561 0.510511 4 6 0 3.771409 -2.069709 -0.472006 5 1 0 4.252314 -1.375709 -1.167027 6 1 0 4.558560 -2.621466 0.047123 7 1 0 3.196267 -2.786282 -1.064864 8 1 0 2.418650 -2.030357 1.211355 9 1 0 3.481525 -0.640531 1.115588 10 1 0 2.235153 0.173713 -0.898257 11 1 0 1.128254 -1.183724 -0.761759 12 6 0 -0.024868 1.278284 0.131733 13 1 0 -0.318590 1.041964 -0.879272 14 1 0 -0.868203 1.582662 0.733750 15 1 0 0.292439 -0.393972 1.384302 16 1 0 1.545825 0.824012 1.501881 17 35 0 -2.078450 -0.897204 -0.067791 18 17 0 0.867114 3.042124 -0.150587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528277 0.000000 3 C 2.550561 1.529120 0.000000 4 C 3.915643 2.549083 1.528286 0.000000 5 H 4.215664 2.803809 2.173174 1.093600 0.000000 6 H 4.723749 3.500503 2.179877 1.092491 1.766312 7 H 4.255861 2.822353 2.176085 1.093501 1.765046 8 H 2.794481 2.157887 1.095645 2.159910 3.073693 9 H 2.751505 2.149851 1.095531 2.155699 2.518915 10 H 2.152037 1.095982 2.150103 2.752220 2.557712 11 H 2.150431 1.094425 2.162808 2.802713 3.156083 12 C 1.516641 2.558116 3.910089 5.097575 5.198533 13 H 2.209828 2.698411 4.206224 5.155237 5.178911 14 H 2.202552 3.494441 4.739936 6.026580 6.211651 15 H 1.091294 2.158391 2.876762 4.284532 4.811830 16 H 1.093510 2.163450 2.709339 4.150070 4.391689 17 Br 3.327524 3.871316 5.001974 5.979884 6.443281 18 Cl 2.914974 3.670577 4.846575 5.888045 5.657736 6 7 8 9 10 6 H 0.000000 7 H 1.766216 0.000000 8 H 2.506803 2.521365 0.000000 9 H 2.495141 3.072456 1.752281 0.000000 10 H 3.755661 3.116580 3.056478 2.504398 0.000000 11 H 3.806362 2.633770 2.505013 3.058983 1.756842 12 C 6.018556 5.322429 4.252466 4.116383 2.718207 13 H 6.169726 5.200397 4.615448 4.609895 2.697373 14 H 6.898979 6.232383 4.907689 4.899849 3.778809 15 H 4.994955 4.489296 2.688576 3.209871 3.050653 16 H 4.802522 4.727194 2.998942 2.457854 2.580450 17 Br 6.858293 5.690818 4.810838 5.690307 4.521472 18 Cl 6.763292 6.342805 5.476515 4.690447 3.264708 11 12 13 14 15 11 H 0.000000 12 C 2.861730 0.000000 13 H 2.657226 1.079005 0.000000 14 H 3.724953 1.079947 1.787811 0.000000 15 H 2.434722 2.113304 2.749370 2.382727 0.000000 16 H 3.054412 2.133247 3.032067 2.644447 1.751653 17 Br 3.293423 2.998292 2.741528 2.873483 2.825408 18 Cl 4.277794 1.996614 2.436703 2.433805 3.806954 16 17 18 16 H 0.000000 17 Br 4.308343 0.000000 18 Cl 2.848038 4.919503 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9616050 0.6308274 0.3972550 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.2998777356 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.2720516316 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.910307 0.284775 0.793994 2 C 2 1.9255 1.100 1.772248 -0.514962 -0.182280 3 C 3 1.9255 1.100 2.871911 -1.320561 0.510511 4 C 4 1.9255 1.100 3.771409 -2.069709 -0.472006 5 H 5 1.4430 1.100 4.252314 -1.375709 -1.167027 6 H 6 1.4430 1.100 4.558560 -2.621466 0.047123 7 H 7 1.4430 1.100 3.196267 -2.786282 -1.064864 8 H 8 1.4430 1.100 2.418650 -2.030357 1.211355 9 H 9 1.4430 1.100 3.481525 -0.640531 1.115588 10 H 10 1.4430 1.100 2.235153 0.173713 -0.898257 11 H 11 1.4430 1.100 1.128254 -1.183724 -0.761759 12 C 12 1.9255 1.100 -0.024868 1.278284 0.131733 13 H 13 1.4430 1.100 -0.318590 1.041964 -0.879272 14 H 14 1.4430 1.100 -0.868203 1.582662 0.733750 15 H 15 1.4430 1.100 0.292439 -0.393972 1.384302 16 H 16 1.4430 1.100 1.545825 0.824012 1.501881 17 Br 17 2.0945 1.100 -2.078450 -0.897204 -0.067791 18 Cl 18 1.9735 1.100 0.867114 3.042124 -0.150587 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000151 0.000223 0.000009 Rot= 1.000000 -0.000001 0.000001 0.000012 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7776300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1307. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 870 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 905 181. Error on total polarization charges = 0.03367 SCF Done: E(RB3LYP) = -3231.81091651 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.78142070D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.92D-02 1.11D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.79D-03 9.93D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.24D-04 1.70D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.56D-07 1.30D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.38D-09 4.89D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.76D-12 2.72D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.59D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003455581 0.006331282 -0.000555341 2 6 0.001250200 0.002861220 -0.000105195 3 6 -0.000421777 0.000277202 -0.000082194 4 6 -0.000522542 -0.000175751 0.000052621 5 1 0.000010394 -0.000021838 0.000034052 6 1 -0.000083273 -0.000059754 0.000018255 7 1 -0.000052448 0.000021334 -0.000031313 8 1 -0.000147406 0.000036920 -0.000064880 9 1 0.000017502 -0.000083980 0.000060823 10 1 0.000283426 0.000044554 -0.000088601 11 1 -0.000075253 0.000362499 0.000049571 12 6 0.010539643 0.015373440 -0.000742121 13 1 0.000271966 0.000350158 0.000309415 14 1 0.000575389 0.000414891 -0.000001989 15 1 -0.000346069 0.000671400 -0.000579103 16 1 0.000411905 -0.000119662 0.000339517 17 35 -0.010555225 -0.008854197 -0.001603651 18 17 -0.004612014 -0.017429719 0.002990134 ------------------------------------------------------------------- Cartesian Forces: Max 0.017429719 RMS 0.004170697 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: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 2.95121 # 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 0.912370 0.288536 0.793665 2 6 0 1.773007 -0.513231 -0.182346 3 6 0 2.871656 -1.320388 0.510460 4 6 0 3.771090 -2.069813 -0.471974 5 1 0 4.252392 -1.375868 -1.166781 6 1 0 4.557952 -2.621900 0.047257 7 1 0 3.195881 -2.786122 -1.065088 8 1 0 2.417581 -2.030085 1.210882 9 1 0 3.481652 -0.641134 1.116031 10 1 0 2.237178 0.174071 -0.898875 11 1 0 1.127735 -1.181120 -0.761423 12 6 0 -0.018733 1.287215 0.131324 13 1 0 -0.316706 1.044399 -0.877188 14 1 0 -0.864219 1.585574 0.733798 15 1 0 0.290114 -0.389274 1.380340 16 1 0 1.548733 0.823310 1.504222 17 35 0 -2.079407 -0.898007 -0.067937 18 17 0 0.866223 3.038630 -0.149987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528439 0.000000 3 C 2.551009 1.529219 0.000000 4 C 3.916112 2.549346 1.528331 0.000000 5 H 4.215370 2.803677 2.173165 1.093604 0.000000 6 H 4.724196 3.500731 2.179927 1.092498 1.766310 7 H 4.257102 2.823090 2.176202 1.093503 1.765042 8 H 2.795663 2.158102 1.095649 2.159993 3.073730 9 H 2.751258 2.149793 1.095535 2.155611 2.518950 10 H 2.152421 1.096018 2.149929 2.751390 2.556398 11 H 2.150481 1.094432 2.162948 2.803726 3.156853 12 C 1.517566 2.559361 3.911226 5.098662 5.198037 13 H 2.207647 2.697391 4.205168 5.154861 5.178631 14 H 2.200490 3.492745 4.738276 6.025100 6.209835 15 H 1.091245 2.157852 2.878893 4.286312 4.812571 16 H 1.093541 2.163597 2.707975 4.149022 4.390947 17 Br 3.331812 3.873273 5.002598 5.980359 6.444183 18 Cl 2.907856 3.665928 4.843448 5.885416 5.655776 6 7 8 9 10 6 H 0.000000 7 H 1.766216 0.000000 8 H 2.507081 2.521386 0.000000 9 H 2.494821 3.072446 1.752264 0.000000 10 H 3.754811 3.116005 3.056456 2.504620 0.000000 11 H 3.807387 2.635427 2.504881 3.058977 1.756787 12 C 6.019492 5.325150 4.255061 4.115929 2.718370 13 H 6.169168 5.200622 4.613980 4.608847 2.698197 14 H 6.897399 6.231544 4.906201 4.898053 3.778442 15 H 4.997616 4.490934 2.692042 3.212352 3.050122 16 H 4.800793 4.726781 2.997133 2.455904 2.582701 17 Br 6.858543 5.691042 4.810393 5.691498 4.524679 18 Cl 6.760870 6.339753 5.472709 4.688703 3.262829 11 12 13 14 15 11 H 0.000000 12 C 2.864273 0.000000 13 H 2.655701 1.079279 0.000000 14 H 3.722655 1.080204 1.785474 0.000000 15 H 2.432238 2.113302 2.742277 2.377084 0.000000 16 H 3.054198 2.134715 3.033126 2.645172 1.752092 17 Br 3.293454 3.010195 2.744986 2.878826 2.823287 18 Cl 4.271830 1.982357 2.430041 2.426288 3.797938 16 17 18 16 H 0.000000 17 Br 4.312542 0.000000 18 Cl 2.847784 4.917376 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9623757 0.6305776 0.3972736 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.3821090989 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.3542827120 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.912370 0.288536 0.793665 2 C 2 1.9255 1.100 1.773007 -0.513231 -0.182346 3 C 3 1.9255 1.100 2.871656 -1.320388 0.510460 4 C 4 1.9255 1.100 3.771090 -2.069813 -0.471974 5 H 5 1.4430 1.100 4.252392 -1.375868 -1.166781 6 H 6 1.4430 1.100 4.557952 -2.621900 0.047257 7 H 7 1.4430 1.100 3.195881 -2.786122 -1.065088 8 H 8 1.4430 1.100 2.417581 -2.030085 1.210882 9 H 9 1.4430 1.100 3.481652 -0.641134 1.116031 10 H 10 1.4430 1.100 2.237178 0.174071 -0.898875 11 H 11 1.4430 1.100 1.127735 -1.181120 -0.761423 12 C 12 1.9255 1.100 -0.018733 1.287215 0.131324 13 H 13 1.4430 1.100 -0.316706 1.044399 -0.877188 14 H 14 1.4430 1.100 -0.864219 1.585574 0.733798 15 H 15 1.4430 1.100 0.290114 -0.389274 1.380340 16 H 16 1.4430 1.100 1.548733 0.823310 1.504222 17 Br 17 2.0945 1.100 -2.079407 -0.898007 -0.067937 18 Cl 18 1.9735 1.100 0.866223 3.038630 -0.149987 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000158 0.000233 0.000011 Rot= 1.000000 -0.000001 0.000000 0.000012 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7785963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 981 202. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1081 551. Error on total polarization charges = 0.03368 SCF Done: E(RB3LYP) = -3231.81154374 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.78215230D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.89D-02 1.08D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.76D-03 9.75D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.23D-04 1.69D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.48D-07 1.29D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.36D-09 4.86D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.73D-12 2.79D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.54D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003445737 0.006253191 -0.000532232 2 6 0.001292465 0.002932418 -0.000115840 3 6 -0.000431097 0.000304893 -0.000085897 4 6 -0.000547003 -0.000172965 0.000056143 5 1 0.000011372 -0.000022940 0.000035227 6 1 -0.000087778 -0.000062002 0.000019450 7 1 -0.000056054 0.000023543 -0.000031821 8 1 -0.000153180 0.000039745 -0.000068232 9 1 0.000017824 -0.000085735 0.000063691 10 1 0.000285413 0.000055368 -0.000084554 11 1 -0.000069653 0.000370193 0.000045066 12 6 0.009943198 0.014458829 -0.000634993 13 1 0.000266969 0.000341951 0.000300045 14 1 0.000557467 0.000400728 0.000008116 15 1 -0.000298461 0.000657771 -0.000540164 16 1 0.000399356 -0.000081599 0.000312835 17 35 -0.010522254 -0.008818798 -0.001602640 18 17 -0.004054321 -0.016594591 0.002855801 ------------------------------------------------------------------- Cartesian Forces: Max 0.016594591 RMS 0.003999172 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: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 3.04343 # 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 0.914536 0.292442 0.793337 2 6 0 1.773835 -0.511363 -0.182422 3 6 0 2.871383 -1.320186 0.510405 4 6 0 3.770737 -2.069921 -0.471937 5 1 0 4.252481 -1.376044 -1.166513 6 1 0 4.557276 -2.622374 0.047407 7 1 0 3.195446 -2.785937 -1.065329 8 1 0 2.416409 -2.029776 1.210358 9 1 0 3.481788 -0.641782 1.116521 10 1 0 2.239327 0.174535 -0.899493 11 1 0 1.127235 -1.178318 -0.761107 12 6 0 -0.012662 1.296023 0.130963 13 1 0 -0.314770 1.046888 -0.875063 14 1 0 -0.860168 1.588524 0.733927 15 1 0 0.288037 -0.384440 1.376475 16 1 0 1.551702 0.822863 1.506481 17 35 0 -2.080413 -0.898849 -0.068090 18 17 0 0.865411 3.035142 -0.149386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528595 0.000000 3 C 2.551444 1.529318 0.000000 4 C 3.916575 2.549616 1.528377 0.000000 5 H 4.215061 2.803533 2.173156 1.093608 0.000000 6 H 4.724628 3.500961 2.179976 1.092504 1.766307 7 H 4.258357 2.823861 2.176322 1.093504 1.765038 8 H 2.796824 2.158314 1.095652 2.160077 3.073767 9 H 2.751001 2.149736 1.095538 2.155521 2.518998 10 H 2.152823 1.096052 2.149767 2.750565 2.555071 11 H 2.150504 1.094439 2.163081 2.804760 3.157628 12 C 1.518424 2.560552 3.912319 5.099723 5.197580 13 H 2.205434 2.696325 4.204061 5.154452 5.178352 14 H 2.198394 3.491016 4.736563 6.023588 6.208021 15 H 1.091201 2.157282 2.880863 4.287968 4.813199 16 H 1.093572 2.163768 2.706730 4.148067 4.390250 17 Br 3.336308 3.875365 5.003245 5.980841 6.445138 18 Cl 2.900611 3.661150 4.840262 5.882740 5.653792 6 7 8 9 10 6 H 0.000000 7 H 1.766215 0.000000 8 H 2.507376 2.521394 0.000000 9 H 2.494478 3.072436 1.752246 0.000000 10 H 3.753959 3.115455 3.056439 2.504874 0.000000 11 H 3.808434 2.637136 2.504721 3.058966 1.756733 12 C 6.020394 5.327801 4.257514 4.115531 2.718645 13 H 6.168570 5.200804 4.612395 4.607805 2.699075 14 H 6.895772 6.230669 4.904594 4.896247 3.778134 15 H 5.000117 4.492507 2.695309 3.214630 3.049593 16 H 4.799170 4.726472 2.995490 2.454076 2.584931 17 Br 6.858775 5.691246 4.809869 5.692756 4.528084 18 Cl 6.758408 6.336637 5.468811 4.686974 3.260886 11 12 13 14 15 11 H 0.000000 12 C 2.866620 0.000000 13 H 2.654035 1.079549 0.000000 14 H 3.720257 1.080458 1.783166 0.000000 15 H 2.429763 2.113215 2.735233 2.371462 0.000000 16 H 3.053989 2.136156 3.034082 2.645787 1.752521 17 Br 3.293537 3.022033 2.748563 2.884312 2.821514 18 Cl 4.265676 1.968284 2.423343 2.418794 3.788819 16 17 18 16 H 0.000000 17 Br 4.316923 0.000000 18 Cl 2.847291 4.915361 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9631567 0.6303021 0.3972836 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.4639442159 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.4361177162 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.914536 0.292442 0.793337 2 C 2 1.9255 1.100 1.773835 -0.511363 -0.182422 3 C 3 1.9255 1.100 2.871383 -1.320186 0.510405 4 C 4 1.9255 1.100 3.770737 -2.069921 -0.471937 5 H 5 1.4430 1.100 4.252481 -1.376044 -1.166513 6 H 6 1.4430 1.100 4.557276 -2.622374 0.047407 7 H 7 1.4430 1.100 3.195446 -2.785937 -1.065329 8 H 8 1.4430 1.100 2.416409 -2.029776 1.210358 9 H 9 1.4430 1.100 3.481788 -0.641782 1.116521 10 H 10 1.4430 1.100 2.239327 0.174535 -0.899493 11 H 11 1.4430 1.100 1.127235 -1.178318 -0.761107 12 C 12 1.9255 1.100 -0.012662 1.296023 0.130963 13 H 13 1.4430 1.100 -0.314770 1.046888 -0.875063 14 H 14 1.4430 1.100 -0.860168 1.588524 0.733927 15 H 15 1.4430 1.100 0.288037 -0.384440 1.376475 16 H 16 1.4430 1.100 1.551702 0.822863 1.506481 17 Br 17 2.0945 1.100 -2.080413 -0.898849 -0.068090 18 Cl 18 1.9735 1.100 0.865411 3.035142 -0.149386 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000165 0.000244 0.000013 Rot= 1.000000 -0.000001 0.000000 0.000012 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7737708. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 982. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1401 657. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1009 746. Error on total polarization charges = 0.03369 SCF Done: E(RB3LYP) = -3231.81213845 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.78254873D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.87D-02 1.06D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.74D-03 9.69D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.22D-04 1.68D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.41D-07 1.28D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.34D-09 4.82D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.69D-12 2.86D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.48D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003426017 0.006135250 -0.000498790 2 6 0.001336150 0.002997583 -0.000126916 3 6 -0.000438242 0.000333881 -0.000089826 4 6 -0.000571738 -0.000169440 0.000059712 5 1 0.000012501 -0.000024104 0.000036422 6 1 -0.000092474 -0.000064414 0.000020626 7 1 -0.000059919 0.000026003 -0.000032308 8 1 -0.000158869 0.000042715 -0.000071683 9 1 0.000018168 -0.000087340 0.000066592 10 1 0.000286677 0.000067511 -0.000079235 11 1 -0.000062840 0.000377314 0.000039464 12 6 0.009274590 0.013434773 -0.000516036 13 1 0.000258063 0.000328513 0.000288922 14 1 0.000534546 0.000382779 0.000019195 15 1 -0.000246674 0.000638902 -0.000495537 16 1 0.000386031 -0.000041268 0.000283636 17 35 -0.010471736 -0.008768050 -0.001598186 18 17 -0.003430252 -0.015610609 0.002693948 ------------------------------------------------------------------- Cartesian Forces: Max 0.015610609 RMS 0.003804506 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: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 3.13566 # 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 0.916827 0.296508 0.793014 2 6 0 1.774747 -0.509331 -0.182511 3 6 0 2.871087 -1.319952 0.510343 4 6 0 3.770345 -2.070034 -0.471896 5 1 0 4.252587 -1.376242 -1.166217 6 1 0 4.556518 -2.622899 0.047577 7 1 0 3.194950 -2.785718 -1.065589 8 1 0 2.415117 -2.029424 1.209772 9 1 0 3.481936 -0.642485 1.117066 10 1 0 2.241623 0.175133 -0.900103 11 1 0 1.126762 -1.175279 -0.760820 12 6 0 -0.006668 1.304682 0.130662 13 1 0 -0.312794 1.049410 -0.872893 14 1 0 -0.856055 1.591507 0.734155 15 1 0 0.286257 -0.379463 1.372736 16 1 0 1.554753 0.822716 1.508642 17 35 0 -2.081479 -0.899741 -0.068252 18 17 0 0.864697 3.031670 -0.148786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528742 0.000000 3 C 2.551858 1.529416 0.000000 4 C 3.917025 2.549891 1.528424 0.000000 5 H 4.214733 2.803373 2.173146 1.093612 0.000000 6 H 4.725036 3.501194 2.180023 1.092511 1.766303 7 H 4.259621 2.824667 2.176447 1.093506 1.765034 8 H 2.797949 2.158519 1.095655 2.160162 3.073804 9 H 2.750728 2.149680 1.095542 2.155429 2.519064 10 H 2.153244 1.096086 2.149619 2.749750 2.553733 11 H 2.150495 1.094447 2.163205 2.805814 3.158404 12 C 1.519200 2.561672 3.913354 5.100746 5.197163 13 H 2.203196 2.695205 4.202894 5.154003 5.178081 14 H 2.196269 3.489258 4.734794 6.022044 6.206220 15 H 1.091162 2.156678 2.882635 4.289471 4.813691 16 H 1.093604 2.163965 2.705617 4.147214 4.389601 17 Br 3.341052 3.877622 5.003924 5.981334 6.446159 18 Cl 2.893236 3.656230 4.837011 5.880015 5.651783 6 7 8 9 10 6 H 0.000000 7 H 1.766215 0.000000 8 H 2.507690 2.521387 0.000000 9 H 2.494108 3.072425 1.752227 0.000000 10 H 3.753108 3.114941 3.056427 2.505163 0.000000 11 H 3.809506 2.638902 2.504527 3.058950 1.756681 12 C 6.021251 5.330362 4.259787 4.115193 2.719039 13 H 6.167927 5.200924 4.610662 4.606780 2.700028 14 H 6.894096 6.229753 4.902848 4.894437 3.777900 15 H 5.002417 4.493995 2.698327 3.216662 3.049071 16 H 4.797663 4.726279 2.994036 2.452383 2.587124 17 Br 6.858986 5.691423 4.809251 5.694098 4.531726 18 Cl 6.755905 6.333453 5.464811 4.685268 3.258866 11 12 13 14 15 11 H 0.000000 12 C 2.868730 0.000000 13 H 2.652192 1.079814 0.000000 14 H 3.717744 1.080709 1.780900 0.000000 15 H 2.427310 2.113031 2.728258 2.365880 0.000000 16 H 3.053788 2.137559 3.034935 2.646293 1.752937 17 Br 3.293687 3.033791 2.752250 2.889954 2.820162 18 Cl 4.259306 1.954445 2.416645 2.411357 3.779610 16 17 18 16 H 0.000000 17 Br 4.321532 0.000000 18 Cl 2.846528 4.913495 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9639473 0.6299950 0.3972826 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.5437942857 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.5159679038 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.916827 0.296508 0.793014 2 C 2 1.9255 1.100 1.774747 -0.509331 -0.182511 3 C 3 1.9255 1.100 2.871087 -1.319952 0.510343 4 C 4 1.9255 1.100 3.770345 -2.070034 -0.471896 5 H 5 1.4430 1.100 4.252587 -1.376242 -1.166217 6 H 6 1.4430 1.100 4.556518 -2.622899 0.047577 7 H 7 1.4430 1.100 3.194950 -2.785718 -1.065589 8 H 8 1.4430 1.100 2.415117 -2.029424 1.209772 9 H 9 1.4430 1.100 3.481936 -0.642485 1.117066 10 H 10 1.4430 1.100 2.241623 0.175133 -0.900103 11 H 11 1.4430 1.100 1.126762 -1.175279 -0.760820 12 C 12 1.9255 1.100 -0.006668 1.304682 0.130662 13 H 13 1.4430 1.100 -0.312794 1.049410 -0.872893 14 H 14 1.4430 1.100 -0.856055 1.591507 0.734155 15 H 15 1.4430 1.100 0.286257 -0.379463 1.372736 16 H 16 1.4430 1.100 1.554753 0.822716 1.508642 17 Br 17 2.0945 1.100 -2.081479 -0.899741 -0.068252 18 Cl 18 1.9735 1.100 0.864697 3.031670 -0.148786 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000174 0.000257 0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000012 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7728075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 940 322. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 1.25D-15 for 1008 746. Error on total polarization charges = 0.03370 SCF Done: E(RB3LYP) = -3231.81269678 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.78262545D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.86D-02 1.03D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.72D-03 9.72D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.21D-04 1.66D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.33D-07 1.26D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.31D-09 4.77D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.65D-12 2.93D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.43D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003395143 0.005973865 -0.000453847 2 6 0.001381211 0.003055334 -0.000138231 3 6 -0.000442674 0.000363991 -0.000094015 4 6 -0.000596498 -0.000165239 0.000063231 5 1 0.000013817 -0.000025332 0.000037627 6 1 -0.000097346 -0.000067040 0.000021756 7 1 -0.000064063 0.000028737 -0.000032794 8 1 -0.000164387 0.000045820 -0.000075213 9 1 0.000018558 -0.000088766 0.000069502 10 1 0.000287209 0.000081153 -0.000072442 11 1 -0.000054649 0.000383744 0.000032604 12 6 0.008536473 0.012307078 -0.000385551 13 1 0.000245045 0.000309770 0.000276117 14 1 0.000506546 0.000361090 0.000031208 15 1 -0.000190906 0.000614313 -0.000445174 16 1 0.000372014 0.000000830 0.000252129 17 35 -0.010403385 -0.008702318 -0.001590161 18 17 -0.002742108 -0.014477032 0.002503257 ------------------------------------------------------------------- Cartesian Forces: Max 0.014477032 RMS 0.003588820 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: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 3.22789 # 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 0.919266 0.300753 0.792703 2 6 0 1.775762 -0.507105 -0.182614 3 6 0 2.870766 -1.319678 0.510273 4 6 0 3.769905 -2.070151 -0.471849 5 1 0 4.252712 -1.376465 -1.165889 6 1 0 4.555658 -2.623489 0.047769 7 1 0 3.194379 -2.785458 -1.065874 8 1 0 2.413678 -2.029018 1.209111 9 1 0 3.482100 -0.643252 1.117678 10 1 0 2.244098 0.175902 -0.900694 11 1 0 1.126328 -1.171956 -0.760577 12 6 0 -0.000772 1.313157 0.130436 13 1 0 -0.310796 1.051943 -0.870668 14 1 0 -0.851887 1.594515 0.734506 15 1 0 0.284838 -0.374340 1.369167 16 1 0 1.557914 0.822925 1.510688 17 35 0 -2.082617 -0.900693 -0.068426 18 17 0 0.864106 3.028231 -0.148191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528876 0.000000 3 C 2.552237 1.529510 0.000000 4 C 3.917450 2.550172 1.528471 0.000000 5 H 4.214380 2.803194 2.173135 1.093616 0.000000 6 H 4.725406 3.501426 2.180067 1.092517 1.766298 7 H 4.260886 2.825512 2.176574 1.093508 1.765031 8 H 2.799016 2.158716 1.095658 2.160247 3.073840 9 H 2.750431 2.149624 1.095546 2.155335 2.519150 10 H 2.153685 1.096118 2.149489 2.748954 2.552391 11 H 2.150447 1.094455 2.163318 2.806887 3.159174 12 C 1.519878 2.562699 3.914311 5.101718 5.196792 13 H 2.200941 2.694025 4.201657 5.153508 5.177830 14 H 2.194126 3.487471 4.732964 6.020468 6.204446 15 H 1.091128 2.156039 2.884161 4.290781 4.814019 16 H 1.093635 2.164188 2.704655 4.146474 4.388999 17 Br 3.346091 3.880083 5.004643 5.981839 6.447262 18 Cl 2.885734 3.651151 4.833692 5.877238 5.649753 6 7 8 9 10 6 H 0.000000 7 H 1.766215 0.000000 8 H 2.508026 2.521359 0.000000 9 H 2.493706 3.072414 1.752208 0.000000 10 H 3.752264 3.114478 3.056420 2.505491 0.000000 11 H 3.810600 2.640726 2.504295 3.058926 1.756633 12 C 6.022049 5.332804 4.261835 4.114922 2.719562 13 H 6.167228 5.200962 4.608748 4.605786 2.701080 14 H 6.892366 6.228789 4.900934 4.892634 3.777760 15 H 5.004465 4.495369 2.701024 3.218391 3.048562 16 H 4.796288 4.726217 2.992801 2.450842 2.589257 17 Br 6.859171 5.691567 4.808522 5.695542 4.535658 18 Cl 6.753362 6.330190 5.460697 4.683600 3.256750 11 12 13 14 15 11 H 0.000000 12 C 2.870548 0.000000 13 H 2.650126 1.080073 0.000000 14 H 3.715100 1.080954 1.778693 0.000000 15 H 2.424893 2.112741 2.721383 2.360366 0.000000 16 H 3.053598 2.138907 3.035685 2.646687 1.753338 17 Br 3.293932 3.045449 2.756035 2.895766 2.819321 18 Cl 4.252687 1.940908 2.409997 2.404024 3.770334 16 17 18 16 H 0.000000 17 Br 4.326423 0.000000 18 Cl 2.845457 4.911821 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9647462 0.6296487 0.3972675 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.6194857619 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.5916598042 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.919266 0.300753 0.792703 2 C 2 1.9255 1.100 1.775762 -0.507105 -0.182614 3 C 3 1.9255 1.100 2.870766 -1.319678 0.510273 4 C 4 1.9255 1.100 3.769905 -2.070151 -0.471849 5 H 5 1.4430 1.100 4.252712 -1.376465 -1.165889 6 H 6 1.4430 1.100 4.555658 -2.623489 0.047769 7 H 7 1.4430 1.100 3.194379 -2.785458 -1.065874 8 H 8 1.4430 1.100 2.413678 -2.029018 1.209111 9 H 9 1.4430 1.100 3.482100 -0.643252 1.117678 10 H 10 1.4430 1.100 2.244098 0.175902 -0.900694 11 H 11 1.4430 1.100 1.126328 -1.171956 -0.760577 12 C 12 1.9255 1.100 -0.000772 1.313157 0.130436 13 H 13 1.4430 1.100 -0.310796 1.051943 -0.870668 14 H 14 1.4430 1.100 -0.851887 1.594515 0.734506 15 H 15 1.4430 1.100 0.284838 -0.374340 1.369167 16 H 16 1.4430 1.100 1.557914 0.822925 1.510688 17 Br 17 2.0945 1.100 -2.082617 -0.900693 -0.068426 18 Cl 18 1.9735 1.100 0.864106 3.028231 -0.148191 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000184 0.000272 0.000019 Rot= 1.000000 -0.000000 -0.000000 0.000012 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7689603. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 999 388. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 976 341. Error on total polarization charges = 0.03371 SCF Done: E(RB3LYP) = -3231.81321524 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.78242684D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.84D-02 1.00D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.69D-03 9.73D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.20D-04 1.65D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.25D-07 1.23D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.28D-09 4.76D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.60D-12 3.00D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.47D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003351527 0.005765370 -0.000396160 2 6 0.001427665 0.003104006 -0.000149498 3 6 -0.000443576 0.000394858 -0.000098519 4 6 -0.000620957 -0.000160436 0.000066574 5 1 0.000015344 -0.000026665 0.000038864 6 1 -0.000102413 -0.000069909 0.000022776 7 1 -0.000068472 0.000031801 -0.000033280 8 1 -0.000169622 0.000049065 -0.000078808 9 1 0.000018985 -0.000089989 0.000072350 10 1 0.000286963 0.000096393 -0.000063947 11 1 -0.000044930 0.000389319 0.000024248 12 6 0.007734260 0.011086104 -0.000244492 13 1 0.000227805 0.000285805 0.000261775 14 1 0.000473510 0.000335839 0.000044097 15 1 -0.000131622 0.000583530 -0.000389146 16 1 0.000357437 0.000044045 0.000218580 17 35 -0.010317032 -0.008622011 -0.001578228 18 17 -0.001994873 -0.013197125 0.002282817 ------------------------------------------------------------------- Cartesian Forces: Max 0.013197125 RMS 0.003355655 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: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 3.32011 # 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 0.921885 0.305196 0.792415 2 6 0 1.776906 -0.504644 -0.182736 3 6 0 2.870418 -1.319355 0.510193 4 6 0 3.769406 -2.070276 -0.471795 5 1 0 4.252865 -1.376721 -1.165519 6 1 0 4.554674 -2.624160 0.047987 7 1 0 3.193715 -2.785145 -1.066189 8 1 0 2.412062 -2.028544 1.208357 9 1 0 3.482283 -0.644099 1.118371 10 1 0 2.246789 0.176891 -0.901250 11 1 0 1.125955 -1.168286 -0.760399 12 6 0 0.005000 1.321400 0.130304 13 1 0 -0.308799 1.054456 -0.868380 14 1 0 -0.847674 1.597539 0.735011 15 1 0 0.283866 -0.369072 1.365825 16 1 0 1.561218 0.823559 1.512593 17 35 0 -2.083847 -0.901720 -0.068614 18 17 0 0.863671 3.024848 -0.147607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528993 0.000000 3 C 2.552566 1.529599 0.000000 4 C 3.917839 2.550454 1.528517 0.000000 5 H 4.213997 2.802990 2.173122 1.093619 0.000000 6 H 4.725722 3.501654 2.180108 1.092524 1.766293 7 H 4.262138 2.826397 2.176704 1.093509 1.765028 8 H 2.799996 2.158897 1.095661 2.160332 3.073876 9 H 2.750099 2.149568 1.095550 2.155238 2.519263 10 H 2.154143 1.096149 2.149381 2.748191 2.551056 11 H 2.150354 1.094464 2.163418 2.807972 3.159926 12 C 1.520441 2.563607 3.915166 5.102621 5.196477 13 H 2.198685 2.692780 4.200340 5.152958 5.177614 14 H 2.191983 3.485664 4.731070 6.018860 6.202720 15 H 1.091103 2.155363 2.885376 4.291845 4.814147 16 H 1.093665 2.164436 2.703866 4.145862 4.388448 17 Br 3.351484 3.882796 5.005415 5.982361 6.448468 18 Cl 2.878114 3.645894 4.830303 5.874409 5.647706 6 7 8 9 10 6 H 0.000000 7 H 1.766215 0.000000 8 H 2.508386 2.521305 0.000000 9 H 2.493269 3.072402 1.752187 0.000000 10 H 3.751436 3.114085 3.056420 2.505861 0.000000 11 H 3.811715 2.642606 2.504019 3.058894 1.756590 12 C 6.022770 5.335092 4.263599 4.114725 2.720225 13 H 6.166467 5.200890 4.606605 4.604842 2.702263 14 H 6.890581 6.227765 4.898818 4.890852 3.777737 15 H 5.006189 4.496590 2.703306 3.219744 3.048077 16 H 4.795062 4.726299 2.991821 2.449474 2.591298 17 Br 6.859326 5.691669 4.807659 5.697114 4.539944 18 Cl 6.750782 6.326840 5.456457 4.681987 3.254513 11 12 13 14 15 11 H 0.000000 12 C 2.872008 0.000000 13 H 2.647784 1.080323 0.000000 14 H 3.712311 1.081192 1.776567 0.000000 15 H 2.422537 2.112338 2.714656 2.354967 0.000000 16 H 3.053423 2.140183 3.036331 2.646968 1.753722 17 Br 3.294306 3.056977 2.759900 2.901764 2.819112 18 Cl 4.245784 1.927768 2.403466 2.396858 3.761030 16 17 18 16 H 0.000000 17 Br 4.331663 0.000000 18 Cl 2.844030 4.910402 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9655507 0.6292536 0.3972341 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.6880256624 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.6602005338 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.921885 0.305196 0.792415 2 C 2 1.9255 1.100 1.776906 -0.504644 -0.182736 3 C 3 1.9255 1.100 2.870418 -1.319355 0.510193 4 C 4 1.9255 1.100 3.769406 -2.070276 -0.471795 5 H 5 1.4430 1.100 4.252865 -1.376721 -1.165519 6 H 6 1.4430 1.100 4.554674 -2.624160 0.047987 7 H 7 1.4430 1.100 3.193715 -2.785145 -1.066189 8 H 8 1.4430 1.100 2.412062 -2.028544 1.208357 9 H 9 1.4430 1.100 3.482283 -0.644099 1.118371 10 H 10 1.4430 1.100 2.246789 0.176891 -0.901250 11 H 11 1.4430 1.100 1.125955 -1.168286 -0.760399 12 C 12 1.9255 1.100 0.005000 1.321400 0.130304 13 H 13 1.4430 1.100 -0.308799 1.054456 -0.868380 14 H 14 1.4430 1.100 -0.847674 1.597539 0.735011 15 H 15 1.4430 1.100 0.283866 -0.369072 1.365825 16 H 16 1.4430 1.100 1.561218 0.823559 1.512593 17 Br 17 2.0945 1.100 -2.083847 -0.901720 -0.068614 18 Cl 18 1.9735 1.100 0.863671 3.024848 -0.147607 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.12D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000196 0.000289 0.000024 Rot= 1.000000 -0.000000 -0.000001 0.000012 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7689603. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1011 123. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 849 638. Error on total polarization charges = 0.03372 SCF Done: E(RB3LYP) = -3231.81369099 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.78202409D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.83D-02 9.70D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.67D-03 9.74D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.19D-04 1.64D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.17D-07 1.21D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.25D-09 4.75D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.56D-12 3.06D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.44D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003293218 0.005506286 -0.000324623 2 6 0.001475141 0.003141550 -0.000160352 3 6 -0.000440126 0.000426039 -0.000103354 4 6 -0.000644560 -0.000155227 0.000069507 5 1 0.000017151 -0.000028088 0.000040101 6 1 -0.000107611 -0.000073111 0.000023642 7 1 -0.000073165 0.000035204 -0.000033816 8 1 -0.000174398 0.000052397 -0.000082406 9 1 0.000019506 -0.000090964 0.000075089 10 1 0.000285941 0.000113286 -0.000053508 11 1 -0.000033434 0.000393892 0.000014215 12 6 0.006877208 0.009788624 -0.000094466 13 1 0.000206437 0.000257027 0.000246181 14 1 0.000435788 0.000307413 0.000057674 15 1 -0.000069549 0.000546379 -0.000327962 16 1 0.000342418 0.000087414 0.000183422 17 35 -0.010212324 -0.008527569 -0.001561904 18 17 -0.001197641 -0.011780552 0.002032559 ------------------------------------------------------------------- Cartesian Forces: Max 0.011780552 RMS 0.003110477 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: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 3.41233 # 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 0.924717 0.309849 0.792167 2 6 0 1.778209 -0.501902 -0.182879 3 6 0 2.870039 -1.318971 0.510101 4 6 0 3.768836 -2.070408 -0.471734 5 1 0 4.253054 -1.377018 -1.165098 6 1 0 4.553534 -2.624936 0.048236 7 1 0 3.192931 -2.784761 -1.066542 8 1 0 2.410233 -2.027988 1.207488 9 1 0 3.482493 -0.645040 1.119165 10 1 0 2.249744 0.178166 -0.901745 11 1 0 1.125672 -1.164197 -0.760316 12 6 0 0.010603 1.329341 0.130292 13 1 0 -0.306835 1.056910 -0.866017 14 1 0 -0.843434 1.600566 0.735709 15 1 0 0.283448 -0.363673 1.362791 16 1 0 1.564703 0.824702 1.514321 17 35 0 -2.085189 -0.902841 -0.068819 18 17 0 0.863436 3.021556 -0.147041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529086 0.000000 3 C 2.552821 1.529678 0.000000 4 C 3.918173 2.550734 1.528559 0.000000 5 H 4.213578 2.802756 2.173106 1.093623 0.000000 6 H 4.725961 3.501873 2.180142 1.092530 1.766286 7 H 4.263356 2.827321 2.176833 1.093510 1.765025 8 H 2.800845 2.159055 1.095663 2.160414 3.073909 9 H 2.749719 2.149509 1.095555 2.155139 2.519408 10 H 2.154617 1.096178 2.149301 2.747478 2.549746 11 H 2.150209 1.094474 2.163500 2.809059 3.160642 12 C 1.520871 2.564363 3.915889 5.103435 5.196231 13 H 2.196450 2.691464 4.198932 5.152346 5.177455 14 H 2.189862 3.483846 4.729110 6.017225 6.201070 15 H 1.091087 2.154649 2.886196 4.292593 4.814028 16 H 1.093692 2.164706 2.703275 4.145392 4.387949 17 Br 3.357298 3.885821 5.006256 5.982906 6.449806 18 Cl 2.870405 3.640447 4.826849 5.871531 5.645654 6 7 8 9 10 6 H 0.000000 7 H 1.766215 0.000000 8 H 2.508775 2.521217 0.000000 9 H 2.492791 3.072388 1.752167 0.000000 10 H 3.750639 3.113792 3.056426 2.506275 0.000000 11 H 3.812841 2.644535 2.503695 3.058852 1.756553 12 C 6.023393 5.337178 4.265002 4.114617 2.721040 13 H 6.165633 5.200673 4.604180 4.603974 2.703620 14 H 6.888741 6.226672 4.896461 4.889113 3.777860 15 H 5.007494 4.497601 2.705046 3.220622 3.047628 16 H 4.794009 4.726543 2.991138 2.448307 2.593196 17 Br 6.859443 5.691715 4.806635 5.698846 4.544665 18 Cl 6.748173 6.323397 5.452085 4.680456 3.252122 11 12 13 14 15 11 H 0.000000 12 C 2.873029 0.000000 13 H 2.645101 1.080563 0.000000 14 H 3.709364 1.081421 1.774549 0.000000 15 H 2.420282 2.111823 2.708150 2.349752 0.000000 16 H 3.053267 2.141360 3.036870 2.647135 1.754084 17 Br 3.294860 3.068326 2.763818 2.907966 2.819690 18 Cl 4.238562 1.915158 2.397143 2.389951 3.751767 16 17 18 16 H 0.000000 17 Br 4.337332 0.000000 18 Cl 2.842195 4.909317 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9663556 0.6287976 0.3971772 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.7452986533 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.7174748898 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.924717 0.309849 0.792167 2 C 2 1.9255 1.100 1.778209 -0.501902 -0.182879 3 C 3 1.9255 1.100 2.870039 -1.318971 0.510101 4 C 4 1.9255 1.100 3.768836 -2.070408 -0.471734 5 H 5 1.4430 1.100 4.253054 -1.377018 -1.165098 6 H 6 1.4430 1.100 4.553534 -2.624936 0.048236 7 H 7 1.4430 1.100 3.192931 -2.784761 -1.066542 8 H 8 1.4430 1.100 2.410233 -2.027988 1.207488 9 H 9 1.4430 1.100 3.482493 -0.645040 1.119165 10 H 10 1.4430 1.100 2.249744 0.178166 -0.901745 11 H 11 1.4430 1.100 1.125672 -1.164197 -0.760316 12 C 12 1.9255 1.100 0.010603 1.329341 0.130292 13 H 13 1.4430 1.100 -0.306835 1.056910 -0.866017 14 H 14 1.4430 1.100 -0.843434 1.600566 0.735709 15 H 15 1.4430 1.100 0.283448 -0.363673 1.362791 16 H 16 1.4430 1.100 1.564703 0.824702 1.514321 17 Br 17 2.0945 1.100 -2.085189 -0.902841 -0.068819 18 Cl 18 1.9735 1.100 0.863436 3.021556 -0.147041 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.12D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000211 0.000308 0.000030 Rot= 1.000000 -0.000000 -0.000001 0.000012 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7708827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 944 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 830 412. Error on total polarization charges = 0.03373 SCF Done: E(RB3LYP) = -3231.81412218 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.78149655D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.82D-02 9.38D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.65D-03 9.74D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.18D-04 1.63D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.09D-07 1.19D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.23D-09 4.71D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.52D-12 3.12D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.41D-15 9.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003217882 0.005194643 -0.000238801 2 6 0.001523058 0.003165450 -0.000170186 3 6 -0.000431215 0.000456751 -0.000108471 4 6 -0.000666495 -0.000149907 0.000071672 5 1 0.000019296 -0.000029628 0.000041335 6 1 -0.000112893 -0.000076710 0.000024263 7 1 -0.000078101 0.000038982 -0.000034445 8 1 -0.000178465 0.000055760 -0.000085935 9 1 0.000020153 -0.000091654 0.000077612 10 1 0.000284153 0.000131804 -0.000040903 11 1 -0.000019986 0.000397223 0.000002290 12 6 0.005980754 0.008440949 0.000061990 13 1 0.000181268 0.000224199 0.000229681 14 1 0.000394026 0.000276507 0.000071703 15 1 -0.000006022 0.000502860 -0.000262548 16 1 0.000327079 0.000129672 0.000147375 17 35 -0.010088715 -0.008419445 -0.001540580 18 17 -0.000365777 -0.010247456 0.001753946 ------------------------------------------------------------------- Cartesian Forces: Max 0.010247456 RMS 0.002861349 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: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09221 NET REACTION COORDINATE UP TO THIS POINT = 3.50454 # 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 0.927796 0.314717 0.791980 2 6 0 1.779711 -0.498824 -0.183048 3 6 0 2.869628 -1.318513 0.509992 4 6 0 3.768179 -2.070551 -0.471664 5 1 0 4.253293 -1.377369 -1.164615 6 1 0 4.552200 -2.625847 0.048519 7 1 0 3.191997 -2.784288 -1.066945 8 1 0 2.408148 -2.027331 1.206480 9 1 0 3.482736 -0.646096 1.120079 10 1 0 2.253019 0.179815 -0.902139 11 1 0 1.125522 -1.159602 -0.760375 12 6 0 0.015977 1.336889 0.130433 13 1 0 -0.304949 1.059254 -0.863565 14 1 0 -0.839196 1.603577 0.736647 15 1 0 0.283722 -0.358178 1.360173 16 1 0 1.568410 0.826447 1.515831 17 35 0 -2.086667 -0.904074 -0.069045 18 17 0 0.863453 3.018407 -0.146506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529146 0.000000 3 C 2.552972 1.529743 0.000000 4 C 3.918427 2.551006 1.528595 0.000000 5 H 4.213116 2.802485 2.173085 1.093626 0.000000 6 H 4.726093 3.502078 2.180167 1.092535 1.766278 7 H 4.264509 2.828281 2.176959 1.093511 1.765024 8 H 2.801506 2.159179 1.095665 2.160491 3.073939 9 H 2.749278 2.149448 1.095560 2.155039 2.519592 10 H 2.155099 1.096204 2.149257 2.746846 2.548491 11 H 2.150004 1.094485 2.163560 2.810128 3.161294 12 C 1.521150 2.564931 3.916446 5.104135 5.196074 13 H 2.194271 2.690078 4.197425 5.151664 5.177387 14 H 2.187803 3.482039 4.727087 6.015574 6.199538 15 H 1.091082 2.153902 2.886514 4.292935 4.813605 16 H 1.093715 2.164990 2.702913 4.145084 4.387504 17 Br 3.363600 3.889229 5.007186 5.983477 6.451308 18 Cl 2.862663 3.634802 4.823340 5.868617 5.643617 6 7 8 9 10 6 H 0.000000 7 H 1.766215 0.000000 8 H 2.509194 2.521085 0.000000 9 H 2.492270 3.072372 1.752145 0.000000 10 H 3.749896 3.113638 3.056441 2.506730 0.000000 11 H 3.813962 2.646490 2.503318 3.058799 1.756526 12 C 6.023895 5.339000 4.265951 4.114614 2.722018 13 H 6.164720 5.200271 4.601412 4.603219 2.705200 14 H 6.886850 6.225497 4.893820 4.887448 3.778162 15 H 5.008260 4.498331 2.706082 3.220906 3.047232 16 H 4.793156 4.726963 2.990804 2.447376 2.594879 17 Br 6.859510 5.691688 4.805417 5.700774 4.549916 18 Cl 6.745554 6.319857 5.447580 4.679046 3.249536 11 12 13 14 15 11 H 0.000000 12 C 2.873516 0.000000 13 H 2.642010 1.080789 0.000000 14 H 3.706258 1.081637 1.772677 0.000000 15 H 2.418187 2.111208 2.701972 2.344826 0.000000 16 H 3.053138 2.142411 3.037300 2.647191 1.754420 17 Br 3.295663 3.079419 2.767750 2.914385 2.821243 18 Cl 4.230990 1.903264 2.391154 2.383425 3.742659 16 17 18 16 H 0.000000 17 Br 4.343515 0.000000 18 Cl 2.839897 4.908673 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9671521 0.6282662 0.3970897 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.7857602003 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.7579385114 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.927796 0.314717 0.791980 2 C 2 1.9255 1.100 1.779711 -0.498824 -0.183048 3 C 3 1.9255 1.100 2.869628 -1.318513 0.509992 4 C 4 1.9255 1.100 3.768179 -2.070551 -0.471664 5 H 5 1.4430 1.100 4.253293 -1.377369 -1.164615 6 H 6 1.4430 1.100 4.552200 -2.625847 0.048519 7 H 7 1.4430 1.100 3.191997 -2.784288 -1.066945 8 H 8 1.4430 1.100 2.408148 -2.027331 1.206480 9 H 9 1.4430 1.100 3.482736 -0.646096 1.120079 10 H 10 1.4430 1.100 2.253019 0.179815 -0.902139 11 H 11 1.4430 1.100 1.125522 -1.159602 -0.760375 12 C 12 1.9255 1.100 0.015977 1.336889 0.130433 13 H 13 1.4430 1.100 -0.304949 1.059254 -0.863565 14 H 14 1.4430 1.100 -0.839196 1.603577 0.736647 15 H 15 1.4430 1.100 0.283722 -0.358178 1.360173 16 H 16 1.4430 1.100 1.568410 0.826447 1.515831 17 Br 17 2.0945 1.100 -2.086667 -0.904074 -0.069045 18 Cl 18 1.9735 1.100 0.863453 3.018407 -0.146506 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.12D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000229 0.000331 0.000038 Rot= 1.000000 -0.000001 -0.000002 0.000012 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7670403. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 975 200. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 13. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 800 578. Error on total polarization charges = 0.03374 SCF Done: E(RB3LYP) = -3231.81450843 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.78088480D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.81D-02 9.06D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.64D-03 9.74D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.18D-04 1.63D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.01D-07 1.18D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.20D-09 4.70D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.48D-12 3.16D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.37D-15 9.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003123013 0.004831591 -0.000139421 2 6 0.001570324 0.003172804 -0.000178129 3 6 -0.000415584 0.000485795 -0.000113734 4 6 -0.000685595 -0.000144929 0.000072539 5 1 0.000021853 -0.000031299 0.000042547 6 1 -0.000118160 -0.000080782 0.000024522 7 1 -0.000083199 0.000043145 -0.000035234 8 1 -0.000181483 0.000059051 -0.000089274 9 1 0.000020977 -0.000092016 0.000079780 10 1 0.000281651 0.000151734 -0.000025983 11 1 -0.000004483 0.000399034 -0.000011643 12 6 0.005068913 0.007082128 0.000221170 13 1 0.000153019 0.000188647 0.000212787 14 1 0.000349316 0.000244239 0.000085760 15 1 0.000056909 0.000453547 -0.000194650 16 1 0.000311450 0.000168966 0.000111551 17 35 -0.009945523 -0.008298231 -0.001513521 18 17 0.000476602 -0.008633424 0.001450934 ------------------------------------------------------------------- Cartesian Forces: Max 0.009945523 RMS 0.002619253 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: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09221 NET REACTION COORDINATE UP TO THIS POINT = 3.59675 # 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 0.931149 0.319776 0.791886 2 6 0 1.781453 -0.495360 -0.183245 3 6 0 2.869187 -1.317967 0.509864 4 6 0 3.767421 -2.070707 -0.471584 5 1 0 4.253598 -1.377785 -1.164055 6 1 0 4.550631 -2.626931 0.048839 7 1 0 3.190879 -2.783698 -1.067412 8 1 0 2.405769 -2.026551 1.205306 9 1 0 3.483025 -0.647286 1.121136 10 1 0 2.256672 0.181938 -0.902373 11 1 0 1.125567 -1.154416 -0.760636 12 6 0 0.021038 1.343920 0.130764 13 1 0 -0.303204 1.061428 -0.861012 14 1 0 -0.835006 1.606545 0.737879 15 1 0 0.284837 -0.352653 1.358103 16 1 0 1.572373 0.828889 1.517069 17 35 0 -2.088307 -0.905443 -0.069293 18 17 0 0.863785 3.015474 -0.146021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529165 0.000000 3 C 2.552985 1.529787 0.000000 4 C 3.918572 2.551260 1.528621 0.000000 5 H 4.212612 2.802172 2.173058 1.093629 0.000000 6 H 4.726083 3.502257 2.180180 1.092540 1.766270 7 H 4.265551 2.829262 2.177074 1.093512 1.765023 8 H 2.801905 2.159256 1.095667 2.160557 3.073963 9 H 2.748761 2.149381 1.095565 2.154940 2.519824 10 H 2.155580 1.096226 2.149257 2.746334 2.547338 11 H 2.149737 1.094496 2.163592 2.811145 3.161838 12 C 1.521267 2.565271 3.916799 5.104693 5.196038 13 H 2.192201 2.688633 4.195818 5.150913 5.177455 14 H 2.185862 3.480277 4.725019 6.013927 6.198183 15 H 1.091091 2.153132 2.886210 4.292768 4.812821 16 H 1.093734 2.165275 2.702810 4.144953 4.387118 17 Br 3.370446 3.893095 5.008228 5.984081 6.453013 18 Cl 2.854994 3.628974 4.819806 5.865691 5.641627 6 7 8 9 10 6 H 0.000000 7 H 1.766216 0.000000 8 H 2.509643 2.520896 0.000000 9 H 2.491705 3.072352 1.752123 0.000000 10 H 3.749240 3.113676 3.056463 2.507218 0.000000 11 H 3.815052 2.648430 2.502891 3.058734 1.756511 12 C 6.024250 5.340482 4.266340 4.114741 2.723166 13 H 6.163727 5.199635 4.598240 4.602624 2.707060 14 H 6.884924 6.224231 4.890858 4.885901 3.778677 15 H 5.008345 4.498687 2.706221 3.220461 3.046912 16 H 4.792537 4.727566 2.990866 2.446722 2.596249 17 Br 6.859517 5.691562 4.803978 5.702938 4.555794 18 Cl 6.742962 6.316226 5.442960 4.677811 3.246710 11 12 13 14 15 11 H 0.000000 12 C 2.873371 0.000000 13 H 2.638451 1.080998 0.000000 14 H 3.703012 1.081837 1.770994 0.000000 15 H 2.416342 2.110523 2.696273 2.340337 0.000000 16 H 3.053043 2.143300 3.037619 2.647141 1.754725 17 Br 3.296806 3.090144 2.771641 2.921022 2.823977 18 Cl 4.223063 1.892333 2.385660 2.377447 3.733878 16 17 18 16 H 0.000000 17 Br 4.350290 0.000000 18 Cl 2.837097 4.908597 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9679257 0.6276435 0.3969636 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.8023507291 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.7745320451 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.931149 0.319776 0.791886 2 C 2 1.9255 1.100 1.781453 -0.495360 -0.183245 3 C 3 1.9255 1.100 2.869187 -1.317967 0.509864 4 C 4 1.9255 1.100 3.767421 -2.070707 -0.471584 5 H 5 1.4430 1.100 4.253598 -1.377785 -1.164055 6 H 6 1.4430 1.100 4.550631 -2.626931 0.048839 7 H 7 1.4430 1.100 3.190879 -2.783698 -1.067412 8 H 8 1.4430 1.100 2.405769 -2.026551 1.205306 9 H 9 1.4430 1.100 3.483025 -0.647286 1.121136 10 H 10 1.4430 1.100 2.256672 0.181938 -0.902373 11 H 11 1.4430 1.100 1.125567 -1.154416 -0.760636 12 C 12 1.9255 1.100 0.021038 1.343920 0.130764 13 H 13 1.4430 1.100 -0.303204 1.061428 -0.861012 14 H 14 1.4430 1.100 -0.835006 1.606545 0.737879 15 H 15 1.4430 1.100 0.284837 -0.352653 1.358103 16 H 16 1.4430 1.100 1.572373 0.828889 1.517069 17 Br 17 2.0945 1.100 -2.088307 -0.905443 -0.069293 18 Cl 18 1.9735 1.100 0.863785 3.015474 -0.146021 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000249 0.000356 0.000047 Rot= 1.000000 -0.000001 -0.000002 0.000013 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7708827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 402 108. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 800 578. Error on total polarization charges = 0.03374 SCF Done: E(RB3LYP) = -3231.81485143 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.78010805D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.81D-02 8.70D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.62D-03 9.73D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.17D-04 1.63D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.93D-07 1.20D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.17D-09 4.74D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.44D-12 3.19D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.63D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 302 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003006451 0.004423994 -0.000029254 2 6 0.001615143 0.003160712 -0.000182993 3 6 -0.000392006 0.000511454 -0.000118838 4 6 -0.000700275 -0.000140939 0.000071367 5 1 0.000024888 -0.000033102 0.000043706 6 1 -0.000123251 -0.000085378 0.000024276 7 1 -0.000088300 0.000047665 -0.000036277 8 1 -0.000183025 0.000062115 -0.000092242 9 1 0.000022051 -0.000092015 0.000081412 10 1 0.000278545 0.000172545 -0.000008800 11 1 0.000012975 0.000399021 -0.000027483 12 6 0.004176338 0.005766098 0.000377966 13 1 0.000122991 0.000152362 0.000196179 14 1 0.000303492 0.000212199 0.000099352 15 1 0.000116246 0.000399861 -0.000127185 16 1 0.000295452 0.000202867 0.000077634 17 35 -0.009782415 -0.008164879 -0.001480047 18 17 0.001294699 -0.006994579 0.001131226 ------------------------------------------------------------------- Cartesian Forces: Max 0.009782415 RMS 0.002397403 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: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09219 NET REACTION COORDINATE UP TO THIS POINT = 3.68894 # 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 0.934775 0.324966 0.791921 2 6 0 1.783472 -0.491477 -0.183470 3 6 0 2.868723 -1.317323 0.509713 4 6 0 3.766550 -2.070879 -0.471498 5 1 0 4.253993 -1.378281 -1.163408 6 1 0 4.548789 -2.628227 0.049194 7 1 0 3.189541 -2.782964 -1.067957 8 1 0 2.403071 -2.025632 1.203944 9 1 0 3.483373 -0.648624 1.122350 10 1 0 2.260748 0.184645 -0.902371 11 1 0 1.125884 -1.148577 -0.761178 12 6 0 0.025682 1.350291 0.131328 13 1 0 -0.301671 1.063363 -0.858354 14 1 0 -0.830930 1.609437 0.739457 15 1 0 0.286925 -0.347212 1.356721 16 1 0 1.576601 0.832081 1.517990 17 35 0 -2.090126 -0.906962 -0.069567 18 17 0 0.864494 3.012849 -0.145611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529135 0.000000 3 C 2.552823 1.529802 0.000000 4 C 3.918577 2.551484 1.528632 0.000000 5 H 4.212074 2.801816 2.173022 1.093633 0.000000 6 H 4.725896 3.502401 2.180177 1.092545 1.766260 7 H 4.266420 2.830241 2.177171 1.093512 1.765023 8 H 2.801957 2.159271 1.095669 2.160608 3.073977 9 H 2.748165 2.149308 1.095571 2.154843 2.520109 10 H 2.156042 1.096244 2.149307 2.745993 2.546351 11 H 2.149411 1.094509 2.163591 2.812059 3.162218 12 C 1.521225 2.565352 3.916915 5.105085 5.196158 13 H 2.190306 2.687158 4.194124 5.150103 5.177718 14 H 2.184109 3.478610 4.722937 6.012317 6.197080 15 H 1.091116 2.152360 2.885172 4.291993 4.811631 16 H 1.093747 2.165541 2.702987 4.145011 4.386802 17 Br 3.377845 3.897481 5.009405 5.984723 6.454957 18 Cl 2.847564 3.623017 4.816302 5.862800 5.639737 6 7 8 9 10 6 H 0.000000 7 H 1.766218 0.000000 8 H 2.510115 2.520639 0.000000 9 H 2.491105 3.072326 1.752102 0.000000 10 H 3.748714 3.113965 3.056492 2.507717 0.000000 11 H 3.816064 2.650286 2.502426 3.058657 1.756511 12 C 6.024438 5.341543 4.266068 4.115023 2.724478 13 H 6.162666 5.198724 4.594627 4.602244 2.709257 14 H 6.882996 6.222871 4.887559 4.884532 3.779431 15 H 5.007609 4.498570 2.705274 3.219171 3.046694 16 H 4.792181 4.728346 2.991355 2.446385 2.597186 17 Br 6.859450 5.691313 4.802298 5.705374 4.562375 18 Cl 6.740453 6.312528 5.438272 4.676819 3.243601 11 12 13 14 15 11 H 0.000000 12 C 2.872517 0.000000 13 H 2.634395 1.081184 0.000000 14 H 3.699685 1.082017 1.769551 0.000000 15 H 2.414857 2.109823 2.691232 2.336469 0.000000 16 H 3.052992 2.143996 3.037829 2.646998 1.754994 17 Br 3.298397 3.100354 2.775417 2.927859 2.828071 18 Cl 4.214821 1.882658 2.380848 2.372209 3.725667 16 17 18 16 H 0.000000 17 Br 4.357693 0.000000 18 Cl 2.833798 4.909224 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9686548 0.6269158 0.3967905 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.7871216523 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.7593071551 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.934775 0.324966 0.791921 2 C 2 1.9255 1.100 1.783472 -0.491477 -0.183470 3 C 3 1.9255 1.100 2.868723 -1.317323 0.509713 4 C 4 1.9255 1.100 3.766550 -2.070879 -0.471498 5 H 5 1.4430 1.100 4.253993 -1.378281 -1.163408 6 H 6 1.4430 1.100 4.548789 -2.628227 0.049194 7 H 7 1.4430 1.100 3.189541 -2.782964 -1.067957 8 H 8 1.4430 1.100 2.403071 -2.025632 1.203944 9 H 9 1.4430 1.100 3.483373 -0.648624 1.122350 10 H 10 1.4430 1.100 2.260748 0.184645 -0.902371 11 H 11 1.4430 1.100 1.125884 -1.148577 -0.761178 12 C 12 1.9255 1.100 0.025682 1.350291 0.131328 13 H 13 1.4430 1.100 -0.301671 1.063363 -0.858354 14 H 14 1.4430 1.100 -0.830930 1.609437 0.739457 15 H 15 1.4430 1.100 0.286925 -0.347212 1.356721 16 H 16 1.4430 1.100 1.576601 0.832081 1.517990 17 Br 17 2.0945 1.100 -2.090126 -0.906962 -0.069567 18 Cl 18 1.9735 1.100 0.864494 3.012849 -0.145611 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000271 0.000381 0.000059 Rot= 1.000000 -0.000002 -0.000003 0.000012 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7670403. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1011 123. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 104. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 930 373. Error on total polarization charges = 0.03375 SCF Done: E(RB3LYP) = -3231.81515528 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.77887297D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.81D-02 8.14D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.60D-03 9.71D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.17D-04 1.62D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.85D-07 1.29D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.14D-09 4.77D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.39D-12 3.22D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.60D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 302 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002867641 0.003987128 0.000086030 2 6 0.001654997 0.003127185 -0.000183346 3 6 -0.000359718 0.000531567 -0.000123270 4 6 -0.000708664 -0.000138745 0.000067257 5 1 0.000028441 -0.000035011 0.000044772 6 1 -0.000127933 -0.000090488 0.000023379 7 1 -0.000093144 0.000052446 -0.000037683 8 1 -0.000182635 0.000064728 -0.000094594 9 1 0.000023449 -0.000091642 0.000082309 10 1 0.000275007 0.000193255 0.000010220 11 1 0.000031910 0.000396928 -0.000044727 12 6 0.003347431 0.004558753 0.000526361 13 1 0.000093033 0.000117970 0.000180756 14 1 0.000259155 0.000182422 0.000111957 15 1 0.000167873 0.000343884 -0.000064390 16 1 0.000278838 0.000228584 0.000047864 17 35 -0.009599893 -0.008020526 -0.001440059 18 17 0.002044213 -0.005408436 0.000807164 ------------------------------------------------------------------- Cartesian Forces: Max 0.009599893 RMS 0.002208437 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: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09218 NET REACTION COORDINATE UP TO THIS POINT = 3.78112 # 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 0.938635 0.330173 0.792119 2 6 0 1.785786 -0.487183 -0.183720 3 6 0 2.868253 -1.316578 0.509539 4 6 0 3.765568 -2.071070 -0.471409 5 1 0 4.254499 -1.378867 -1.162668 6 1 0 4.546655 -2.629770 0.049572 7 1 0 3.187965 -2.782064 -1.068596 8 1 0 2.400068 -2.024570 1.202389 9 1 0 3.483793 -0.650111 1.123723 10 1 0 2.265258 0.188012 -0.902048 11 1 0 1.126554 -1.142086 -0.762076 12 6 0 0.029810 1.355873 0.132156 13 1 0 -0.300422 1.065010 -0.855593 14 1 0 -0.827042 1.612221 0.741412 15 1 0 0.290034 -0.342015 1.356124 16 1 0 1.581052 0.835993 1.518579 17 35 0 -2.092125 -0.908634 -0.069866 18 17 0 0.865621 3.010630 -0.145303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529051 0.000000 3 C 2.552463 1.529783 0.000000 4 C 3.918421 2.551666 1.528624 0.000000 5 H 4.211528 2.801426 2.172978 1.093635 0.000000 6 H 4.725510 3.502499 2.180155 1.092549 1.766250 7 H 4.267055 2.831181 2.177240 1.093512 1.765024 8 H 2.801593 2.159212 1.095670 2.160637 3.073979 9 H 2.747499 2.149228 1.095577 2.154755 2.520447 10 H 2.156464 1.096256 2.149411 2.745875 2.545607 11 H 2.149042 1.094522 2.163554 2.812808 3.162369 12 C 1.521044 2.565168 3.916780 5.105303 5.196477 13 H 2.188654 2.685700 4.192380 5.149259 5.178237 14 H 2.182621 3.477102 4.720893 6.010793 6.196305 15 H 1.091156 2.151619 2.883348 4.290553 4.810027 16 H 1.093753 2.165763 2.703444 4.145260 4.386571 17 Br 3.385730 3.902407 5.010737 5.985404 6.457165 18 Cl 2.840588 3.617026 4.812907 5.860010 5.638015 6 7 8 9 10 6 H 0.000000 7 H 1.766219 0.000000 8 H 2.510595 2.520307 0.000000 9 H 2.490486 3.072295 1.752081 0.000000 10 H 3.748366 3.114559 3.056525 2.508191 0.000000 11 H 3.816944 2.651960 2.501947 3.058570 1.756530 12 C 6.024454 5.342122 4.265081 4.115480 2.725931 13 H 6.161564 5.197517 4.590582 4.602132 2.711825 14 H 6.881115 6.221426 4.883952 4.883401 3.780430 15 H 5.005968 4.497900 2.703122 3.216991 3.046600 16 H 4.792107 4.729267 2.992254 2.446393 2.597585 17 Br 6.859298 5.690918 4.800390 5.708095 4.569676 18 Cl 6.738107 6.308807 5.433603 4.676139 3.240188 11 12 13 14 15 11 H 0.000000 12 C 2.870940 0.000000 13 H 2.629882 1.081344 0.000000 14 H 3.696379 1.082175 1.768388 0.000000 15 H 2.413845 2.109179 2.687015 2.333403 0.000000 16 H 3.052990 2.144480 3.037941 2.646778 1.755227 17 Br 3.300538 3.109890 2.778999 2.934845 2.833582 18 Cl 4.206369 1.874508 2.376890 2.367893 3.718307 16 17 18 16 H 0.000000 17 Br 4.365674 0.000000 18 Cl 2.830086 4.910660 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9693126 0.6260774 0.3965642 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.7331175146 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.7053086166 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.938635 0.330173 0.792119 2 C 2 1.9255 1.100 1.785786 -0.487183 -0.183720 3 C 3 1.9255 1.100 2.868253 -1.316578 0.509539 4 C 4 1.9255 1.100 3.765568 -2.071070 -0.471409 5 H 5 1.4430 1.100 4.254499 -1.378867 -1.162668 6 H 6 1.4430 1.100 4.546655 -2.629770 0.049572 7 H 7 1.4430 1.100 3.187965 -2.782064 -1.068596 8 H 8 1.4430 1.100 2.400068 -2.024570 1.202389 9 H 9 1.4430 1.100 3.483793 -0.650111 1.123723 10 H 10 1.4430 1.100 2.265258 0.188012 -0.902048 11 H 11 1.4430 1.100 1.126554 -1.142086 -0.762076 12 C 12 1.9255 1.100 0.029810 1.355873 0.132156 13 H 13 1.4430 1.100 -0.300422 1.065010 -0.855593 14 H 14 1.4430 1.100 -0.827042 1.612221 0.741412 15 H 15 1.4430 1.100 0.290034 -0.342015 1.356124 16 H 16 1.4430 1.100 1.581052 0.835993 1.518579 17 Br 17 2.0945 1.100 -2.092125 -0.908634 -0.069866 18 Cl 18 1.9735 1.100 0.865621 3.010630 -0.145303 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000292 0.000403 0.000072 Rot= 1.000000 -0.000003 -0.000004 0.000012 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7603392. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 387. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 973 343. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 387. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 926 176. Error on total polarization charges = 0.03375 SCF Done: E(RB3LYP) = -3231.81542631 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.77668314D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.81D-02 6.93D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.59D-03 9.69D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.16D-04 1.58D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.78D-07 1.56D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.11D-09 5.05D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.35D-12 3.22D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.57D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 302 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002708562 0.003544389 0.000198190 2 6 0.001687125 0.003072569 -0.000177945 3 6 -0.000319070 0.000543957 -0.000126382 4 6 -0.000709085 -0.000139102 0.000059379 5 1 0.000032474 -0.000036955 0.000045699 6 1 -0.000131930 -0.000095990 0.000021725 7 1 -0.000097385 0.000057305 -0.000039549 8 1 -0.000179990 0.000066629 -0.000096066 9 1 0.000025241 -0.000090927 0.000082325 10 1 0.000271253 0.000212463 0.000030156 11 1 0.000051360 0.000392682 -0.000062356 12 6 0.002628126 0.003524934 0.000660382 13 1 0.000065326 0.000088235 0.000167493 14 1 0.000219222 0.000157069 0.000122905 15 1 0.000208163 0.000289533 -0.000011478 16 1 0.000261122 0.000243594 0.000024746 17 35 -0.009400114 -0.007867314 -0.001394109 18 17 0.002679601 -0.003963070 0.000494885 ------------------------------------------------------------------- Cartesian Forces: Max 0.009400114 RMS 0.002059609 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: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09217 NET REACTION COORDINATE UP TO THIS POINT = 3.87329 # 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 0.942639 0.335257 0.792501 2 6 0 1.788381 -0.482543 -0.183981 3 6 0 2.867803 -1.315743 0.509342 4 6 0 3.764490 -2.071284 -0.471326 5 1 0 4.255137 -1.379545 -1.161838 6 1 0 4.544239 -2.631576 0.049954 7 1 0 3.186154 -2.780985 -1.069340 8 1 0 2.396820 -2.023379 1.200662 9 1 0 3.484299 -0.651732 1.125233 10 1 0 2.270166 0.192053 -0.901332 11 1 0 1.127640 -1.135021 -0.763383 12 6 0 0.033371 1.360612 0.133260 13 1 0 -0.299502 1.066354 -0.852741 14 1 0 -0.823396 1.614885 0.743744 15 1 0 0.294071 -0.337222 1.356301 16 1 0 1.585625 0.840471 1.518881 17 35 0 -2.094283 -0.910443 -0.070184 18 17 0 0.867160 3.008885 -0.145119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528919 0.000000 3 C 2.551908 1.529729 0.000000 4 C 3.918104 2.551798 1.528594 0.000000 5 H 4.211012 2.801018 2.172926 1.093638 0.000000 6 H 4.724933 3.502545 2.180113 1.092552 1.766240 7 H 4.267409 2.832043 2.177273 1.093512 1.765025 8 H 2.800786 2.159076 1.095672 2.160639 3.073966 9 H 2.746797 2.149141 1.095583 2.154678 2.520833 10 H 2.156827 1.096261 2.149563 2.746016 2.545171 11 H 2.148655 1.094537 2.163482 2.813336 3.162245 12 C 1.520763 2.564746 3.916417 5.105358 5.197023 13 H 2.187290 2.684321 4.190642 5.148425 5.179064 14 H 2.181446 3.475811 4.718949 6.009404 6.195914 15 H 1.091211 2.150942 2.880788 4.288473 4.808066 16 H 1.093755 2.165921 2.704146 4.145683 4.386458 17 Br 3.393949 3.907829 5.012227 5.986125 6.459636 18 Cl 2.834275 3.611126 4.809710 5.857393 5.636526 6 7 8 9 10 6 H 0.000000 7 H 1.766221 0.000000 8 H 2.511063 2.519906 0.000000 9 H 2.489876 3.072257 1.752061 0.000000 10 H 3.748231 3.115480 3.056560 2.508597 0.000000 11 H 3.817636 2.653354 2.501493 3.058477 1.756565 12 C 6.024320 5.342202 4.263407 4.116120 2.727483 13 H 6.160469 5.196031 4.586183 4.602321 2.714767 14 H 6.879338 6.219924 4.880117 4.882554 3.781647 15 H 5.003451 4.496649 2.699796 3.214010 3.046636 16 H 4.792311 4.730277 2.993482 2.446751 2.597397 17 Br 6.859060 5.690366 4.798300 5.711089 4.577633 18 Cl 6.736006 6.305119 5.429058 4.675824 3.236484 11 12 13 14 15 11 H 0.000000 12 C 2.868724 0.000000 13 H 2.625028 1.081476 0.000000 14 H 3.693232 1.082311 1.767517 0.000000 15 H 2.413375 2.108658 2.683696 2.331241 0.000000 16 H 3.053039 2.144758 3.037979 2.646496 1.755422 17 Br 3.303294 3.118652 2.782330 2.941923 2.840366 18 Cl 4.197864 1.868021 2.373869 2.364592 3.712025 16 17 18 16 H 0.000000 17 Br 4.374077 0.000000 18 Cl 2.826148 4.912931 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9698742 0.6251348 0.3962838 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.6370421432 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.6092403926 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.942639 0.335257 0.792501 2 C 2 1.9255 1.100 1.788381 -0.482543 -0.183981 3 C 3 1.9255 1.100 2.867803 -1.315743 0.509342 4 C 4 1.9255 1.100 3.764490 -2.071284 -0.471326 5 H 5 1.4430 1.100 4.255137 -1.379545 -1.161838 6 H 6 1.4430 1.100 4.544239 -2.631576 0.049954 7 H 7 1.4430 1.100 3.186154 -2.780985 -1.069340 8 H 8 1.4430 1.100 2.396820 -2.023379 1.200662 9 H 9 1.4430 1.100 3.484299 -0.651732 1.125233 10 H 10 1.4430 1.100 2.270166 0.192053 -0.901332 11 H 11 1.4430 1.100 1.127640 -1.135021 -0.763383 12 C 12 1.9255 1.100 0.033371 1.360612 0.133260 13 H 13 1.4430 1.100 -0.299502 1.066354 -0.852741 14 H 14 1.4430 1.100 -0.823396 1.614885 0.743744 15 H 15 1.4430 1.100 0.294071 -0.337222 1.356301 16 H 16 1.4430 1.100 1.585625 0.840471 1.518881 17 Br 17 2.0945 1.100 -2.094283 -0.910443 -0.070184 18 Cl 18 1.9735 1.100 0.867160 3.008885 -0.145119 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000310 0.000418 0.000084 Rot= 1.000000 -0.000005 -0.000004 0.000012 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7603392. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1021 28. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 999 740. Error on total polarization charges = 0.03375 SCF Done: E(RB3LYP) = -3231.81567195 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.77307872D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.82D-02 7.93D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.58D-03 9.67D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.16D-04 1.51D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.71D-07 1.64D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.09D-09 5.12D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.32D-12 3.22D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.47D-15 9.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002535515 0.003123670 0.000298035 2 6 0.001709329 0.003000322 -0.000166177 3 6 -0.000271919 0.000547279 -0.000127585 4 6 -0.000700817 -0.000142352 0.000047350 5 1 0.000036849 -0.000038816 0.000046447 6 1 -0.000134999 -0.000101635 0.000019320 7 1 -0.000100689 0.000062000 -0.000041912 8 1 -0.000175101 0.000067599 -0.000096474 9 1 0.000027455 -0.000089953 0.000081449 10 1 0.000267448 0.000228692 0.000049717 11 1 0.000070063 0.000386452 -0.000078953 12 6 0.002050966 0.002706667 0.000775356 13 1 0.000041709 0.000065172 0.000157146 14 1 0.000186856 0.000137863 0.000131911 15 1 0.000234335 0.000240119 0.000027712 16 1 0.000242047 0.000247008 0.000010006 17 35 -0.009188433 -0.007708760 -0.001343691 18 17 0.003169385 -0.002731327 0.000210344 ------------------------------------------------------------------- Cartesian Forces: Max 0.009188433 RMS 0.001949369 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: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09217 NET REACTION COORDINATE UP TO THIS POINT = 3.96547 # 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 0.946679 0.340097 0.793062 2 6 0 1.791215 -0.477655 -0.184240 3 6 0 2.867396 -1.314843 0.509129 4 6 0 3.763344 -2.071523 -0.471259 5 1 0 4.255916 -1.380310 -1.160930 6 1 0 4.541580 -2.633643 0.050318 7 1 0 3.184140 -2.779733 -1.070199 8 1 0 2.393419 -2.022089 1.198802 9 1 0 3.484899 -0.653459 1.126846 10 1 0 2.275401 0.196708 -0.900193 11 1 0 1.129161 -1.127522 -0.765105 12 6 0 0.036390 1.364566 0.134626 13 1 0 -0.298914 1.067437 -0.849807 14 1 0 -0.819996 1.617454 0.746421 15 1 0 0.298803 -0.332944 1.357115 16 1 0 1.590184 0.845273 1.519004 17 35 0 -2.096563 -0.912358 -0.070514 18 17 0 0.869058 3.007628 -0.145072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528750 0.000000 3 C 2.551196 1.529644 0.000000 4 C 3.917655 2.551880 1.528544 0.000000 5 H 4.210574 2.800618 2.172871 1.093640 0.000000 6 H 4.724205 3.502544 2.180053 1.092554 1.766230 7 H 4.267471 2.832795 2.177270 1.093512 1.765028 8 H 2.799572 2.158872 1.095673 2.160611 3.073940 9 H 2.746111 2.149051 1.095588 2.154618 2.521249 10 H 2.157122 1.096262 2.149752 2.746421 2.545075 11 H 2.148276 1.094553 2.163383 2.813610 3.161831 12 C 1.520428 2.564149 3.915876 5.105290 5.197807 13 H 2.186217 2.683082 4.188972 5.147650 5.180225 14 H 2.180586 3.474770 4.717153 6.008186 6.195922 15 H 1.091275 2.150351 2.877652 4.285867 4.805857 16 H 1.093752 2.166008 2.705037 4.146260 4.386501 17 Br 3.402313 3.913658 5.013868 5.986883 6.462350 18 Cl 2.828754 3.605427 4.806776 5.855003 5.635314 6 7 8 9 10 6 H 0.000000 7 H 1.766224 0.000000 8 H 2.511496 2.519450 0.000000 9 H 2.489301 3.072215 1.752042 0.000000 10 H 3.748323 3.116714 3.056593 2.508895 0.000000 11 H 3.818104 2.654397 2.501105 3.058384 1.756616 12 C 6.024078 5.341830 4.261160 4.116933 2.729086 13 H 6.159432 5.194319 4.581553 4.602812 2.718052 14 H 6.877709 6.218397 4.876162 4.881996 3.783033 15 H 5.000210 4.494864 2.695494 3.210445 3.046787 16 H 4.792770 4.731315 2.994909 2.447434 2.596666 17 Br 6.858744 5.689664 4.796103 5.714317 4.586117 18 Cl 6.734207 6.301509 5.424733 4.675891 3.232535 11 12 13 14 15 11 H 0.000000 12 C 2.866036 0.000000 13 H 2.620003 1.081583 0.000000 14 H 3.690368 1.082424 1.766915 0.000000 15 H 2.413435 2.108288 2.681201 2.329959 0.000000 16 H 3.053132 2.144864 3.037978 2.646150 1.755582 17 Br 3.306667 3.126652 2.785396 2.949061 2.848092 18 Cl 4.189458 1.863122 2.371741 2.362255 3.706910 16 17 18 16 H 0.000000 17 Br 4.382687 0.000000 18 Cl 2.822224 4.915970 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9703250 0.6241053 0.3959536 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.5006572013 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.4728641486 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.946679 0.340097 0.793062 2 C 2 1.9255 1.100 1.791215 -0.477655 -0.184240 3 C 3 1.9255 1.100 2.867396 -1.314843 0.509129 4 C 4 1.9255 1.100 3.763344 -2.071523 -0.471259 5 H 5 1.4430 1.100 4.255916 -1.380310 -1.160930 6 H 6 1.4430 1.100 4.541580 -2.633643 0.050318 7 H 7 1.4430 1.100 3.184140 -2.779733 -1.070199 8 H 8 1.4430 1.100 2.393419 -2.022089 1.198802 9 H 9 1.4430 1.100 3.484899 -0.653459 1.126846 10 H 10 1.4430 1.100 2.275401 0.196708 -0.900193 11 H 11 1.4430 1.100 1.129161 -1.127522 -0.765105 12 C 12 1.9255 1.100 0.036390 1.364566 0.134626 13 H 13 1.4430 1.100 -0.298914 1.067437 -0.849807 14 H 14 1.4430 1.100 -0.819996 1.617454 0.746421 15 H 15 1.4430 1.100 0.298803 -0.332944 1.357115 16 H 16 1.4430 1.100 1.590184 0.845273 1.519004 17 Br 17 2.0945 1.100 -2.096563 -0.912358 -0.070514 18 Cl 18 1.9735 1.100 0.869058 3.007628 -0.145072 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000323 0.000426 0.000095 Rot= 1.000000 -0.000008 -0.000005 0.000012 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7584300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 407. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1271 255. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 407. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 986 197. Error on total polarization charges = 0.03375 SCF Done: E(RB3LYP) = -3231.81589909 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.76797470D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.82D-02 8.00D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.56D-03 9.64D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.15D-04 1.47D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.66D-07 1.62D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.06D-09 5.05D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.28D-12 3.22D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.45D-15 9.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002357203 0.002746912 0.000379042 2 6 0.001720972 0.002916248 -0.000148449 3 6 -0.000221248 0.000541693 -0.000126600 4 6 -0.000684580 -0.000148159 0.000031505 5 1 0.000041349 -0.000040459 0.000046996 6 1 -0.000137024 -0.000107108 0.000016293 7 1 -0.000102855 0.000066311 -0.000044717 8 1 -0.000168375 0.000067560 -0.000095811 9 1 0.000030035 -0.000088845 0.000079835 10 1 0.000263651 0.000240927 0.000067629 11 1 0.000086888 0.000378701 -0.000093240 12 6 0.001622700 0.002107368 0.000869559 13 1 0.000022885 0.000049340 0.000150031 14 1 0.000162972 0.000125237 0.000139274 15 1 0.000245874 0.000197444 0.000052048 16 1 0.000221783 0.000240063 0.000003929 17 35 -0.008970946 -0.007548198 -0.001291153 18 17 0.003508715 -0.001745036 -0.000036170 ------------------------------------------------------------------- Cartesian Forces: Max 0.008970946 RMS 0.001868799 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: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09218 NET REACTION COORDINATE UP TO THIS POINT = 4.05765 # 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 0.950658 0.344623 0.793783 2 6 0 1.794236 -0.472616 -0.184478 3 6 0 2.867055 -1.313904 0.508906 4 6 0 3.762161 -2.071788 -0.471219 5 1 0 4.256838 -1.381149 -1.159959 6 1 0 4.538731 -2.635951 0.050639 7 1 0 3.181964 -2.778322 -1.071175 8 1 0 2.389958 -2.020734 1.196854 9 1 0 3.485596 -0.655267 1.128523 10 1 0 2.280885 0.201867 -0.898639 11 1 0 1.131097 -1.119734 -0.767205 12 6 0 0.038962 1.367882 0.136223 13 1 0 -0.298626 1.068333 -0.846790 14 1 0 -0.816791 1.619978 0.749401 15 1 0 0.303934 -0.329212 1.358345 16 1 0 1.594596 0.850144 1.519092 17 35 0 -2.098926 -0.914350 -0.070852 18 17 0 0.871239 3.006815 -0.145158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528560 0.000000 3 C 2.550381 1.529538 0.000000 4 C 3.917118 2.551921 1.528479 0.000000 5 H 4.210252 2.800251 2.172817 1.093642 0.000000 6 H 4.723383 3.502506 2.179981 1.092555 1.766222 7 H 4.267268 2.833426 2.177233 1.093511 1.765030 8 H 2.798029 2.158618 1.095674 2.160558 3.073903 9 H 2.745495 2.148961 1.095592 2.154575 2.521680 10 H 2.157353 1.096257 2.149963 2.747067 2.545313 11 H 2.147925 1.094571 2.163264 2.813629 3.161147 12 C 1.520077 2.563449 3.915224 5.105147 5.198821 13 H 2.185394 2.682024 4.187421 5.146980 5.181726 14 H 2.179995 3.473981 4.715530 6.007150 6.196300 15 H 1.091346 2.149853 2.874152 4.282897 4.803528 16 H 1.093747 2.166033 2.706054 4.146970 4.386743 17 Br 3.410656 3.919790 5.015649 5.987679 6.465277 18 Cl 2.824037 3.599988 4.804134 5.852859 5.634389 6 7 8 9 10 6 H 0.000000 7 H 1.766226 0.000000 8 H 2.511876 2.518962 0.000000 9 H 2.488782 3.072170 1.752026 0.000000 10 H 3.748628 3.118211 3.056623 2.509062 0.000000 11 H 3.818344 2.655064 2.500812 3.058297 1.756677 12 C 6.023780 5.341094 4.258502 4.117898 2.730705 13 H 6.158500 5.192457 4.576822 4.603585 2.721640 14 H 6.876250 6.216879 4.872190 4.881701 3.784530 15 H 4.996463 4.492634 2.690506 3.206572 3.047024 16 H 4.793448 4.732334 2.996395 2.448405 2.595511 17 Br 6.858364 5.688835 4.793876 5.717737 4.594989 18 Cl 6.732730 6.297998 5.420679 4.676321 3.228401 11 12 13 14 15 11 H 0.000000 12 C 2.863071 0.000000 13 H 2.614972 1.081670 0.000000 14 H 3.687870 1.082521 1.766531 0.000000 15 H 2.413936 2.108061 2.679334 2.329416 0.000000 16 H 3.053262 2.144849 3.037975 2.645724 1.755713 17 Br 3.310611 3.134012 2.788225 2.956266 2.856349 18 Cl 4.181253 1.859560 2.370355 2.360720 3.702895 16 17 18 16 H 0.000000 17 Br 4.391295 0.000000 18 Cl 2.818546 4.919649 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9706638 0.6230098 0.3955815 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.3295232490 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.3017403411 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.950658 0.344623 0.793783 2 C 2 1.9255 1.100 1.794236 -0.472616 -0.184478 3 C 3 1.9255 1.100 2.867055 -1.313904 0.508906 4 C 4 1.9255 1.100 3.762161 -2.071788 -0.471219 5 H 5 1.4430 1.100 4.256838 -1.381149 -1.159959 6 H 6 1.4430 1.100 4.538731 -2.635951 0.050639 7 H 7 1.4430 1.100 3.181964 -2.778322 -1.071175 8 H 8 1.4430 1.100 2.389958 -2.020734 1.196854 9 H 9 1.4430 1.100 3.485596 -0.655267 1.128523 10 H 10 1.4430 1.100 2.280885 0.201867 -0.898639 11 H 11 1.4430 1.100 1.131097 -1.119734 -0.767205 12 C 12 1.9255 1.100 0.038962 1.367882 0.136223 13 H 13 1.4430 1.100 -0.298626 1.068333 -0.846790 14 H 14 1.4430 1.100 -0.816791 1.619978 0.749401 15 H 15 1.4430 1.100 0.303934 -0.329212 1.358345 16 H 16 1.4430 1.100 1.594596 0.850144 1.519092 17 Br 17 2.0945 1.100 -2.098926 -0.914350 -0.070852 18 Cl 18 1.9735 1.100 0.871239 3.006815 -0.145158 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000330 0.000428 0.000104 Rot= 1.000000 -0.000010 -0.000005 0.000012 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7584300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 965 198. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 1004 108. Error on total polarization charges = 0.03376 SCF Done: E(RB3LYP) = -3231.81611295 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.76174327D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.82D-02 7.94D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.56D-03 9.61D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.15D-04 1.50D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.61D-07 1.61D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.05D-09 5.04D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.26D-12 3.21D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.44D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002181508 0.002423640 0.000439447 2 6 0.001722993 0.002826454 -0.000126056 3 6 -0.000170187 0.000528738 -0.000123550 4 6 -0.000662238 -0.000155587 0.000012791 5 1 0.000045738 -0.000041784 0.000047352 6 1 -0.000138050 -0.000112118 0.000012849 7 1 -0.000103883 0.000070109 -0.000047822 8 1 -0.000160452 0.000066611 -0.000094262 9 1 0.000032840 -0.000087741 0.000077724 10 1 0.000259843 0.000248988 0.000083104 11 1 0.000101178 0.000369979 -0.000104511 12 6 0.001324872 0.001696636 0.000944385 13 1 0.000008512 0.000039900 0.000145852 14 1 0.000146970 0.000118010 0.000145285 15 1 0.000245471 0.000162545 0.000062961 16 1 0.000200871 0.000225474 0.000005355 17 35 -0.008753105 -0.007388142 -0.001238757 18 17 0.003717119 -0.000991712 -0.000242149 ------------------------------------------------------------------- Cartesian Forces: Max 0.008753105 RMS 0.001807253 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: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09220 NET REACTION COORDINATE UP TO THIS POINT = 4.14985 # 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 0.954515 0.348824 0.794631 2 6 0 1.797400 -0.467500 -0.184683 3 6 0 2.866788 -1.312948 0.508680 4 6 0 3.760965 -2.072080 -0.471212 5 1 0 4.257901 -1.382050 -1.158938 6 1 0 4.535735 -2.638478 0.050902 7 1 0 3.179668 -2.776770 -1.072271 8 1 0 2.386508 -2.019346 1.194856 9 1 0 3.486393 -0.657136 1.130235 10 1 0 2.286554 0.207417 -0.896707 11 1 0 1.133406 -1.111770 -0.769625 12 6 0 0.041207 1.370741 0.138019 13 1 0 -0.298590 1.069128 -0.843679 14 1 0 -0.813708 1.622515 0.752647 15 1 0 0.309195 -0.325996 1.359761 16 1 0 1.598768 0.854879 1.519279 17 35 0 -2.101344 -0.916394 -0.071191 18 17 0 0.873623 3.006375 -0.145366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528363 0.000000 3 C 2.549518 1.529421 0.000000 4 C 3.916541 2.551934 1.528405 0.000000 5 H 4.210073 2.799936 2.172768 1.093643 0.000000 6 H 4.722525 3.502446 2.179902 1.092556 1.766215 7 H 4.266845 2.833938 2.177170 1.093511 1.765033 8 H 2.796250 2.158334 1.095675 2.160484 3.073858 9 H 2.744994 2.148876 1.095596 2.154550 2.522109 10 H 2.157532 1.096249 2.150185 2.747916 2.545855 11 H 2.147611 1.094591 2.163134 2.813416 3.160235 12 C 1.519732 2.562709 3.914523 5.104976 5.200045 13 H 2.184759 2.681170 4.186022 5.146446 5.183558 14 H 2.179602 3.473418 4.714076 6.006288 6.196998 15 H 1.091418 2.149438 2.870488 4.279718 4.801185 16 H 1.093740 2.166016 2.707150 4.147799 4.387218 17 Br 3.418874 3.926142 5.017553 5.988513 6.468386 18 Cl 2.820056 3.594818 4.801775 5.850951 5.633732 6 7 8 9 10 6 H 0.000000 7 H 1.766228 0.000000 8 H 2.512196 2.518463 0.000000 9 H 2.488331 3.072126 1.752010 0.000000 10 H 3.749119 3.119911 3.056648 2.509095 0.000000 11 H 3.818369 2.655373 2.500628 3.058219 1.756745 12 C 6.023472 5.340092 4.255589 4.118991 2.732319 13 H 6.157704 5.190517 4.572095 4.604609 2.725496 14 H 6.874958 6.215390 4.868273 4.881624 3.786092 15 H 4.992427 4.490065 2.685119 3.202644 3.047314 16 H 4.794314 4.733312 2.997825 2.449627 2.594079 17 Br 6.857937 5.687903 4.791680 5.721315 4.604136 18 Cl 6.731564 6.294582 5.416908 4.677076 3.224136 11 12 13 14 15 11 H 0.000000 12 C 2.859996 0.000000 13 H 2.610060 1.081742 0.000000 14 H 3.685767 1.082606 1.766307 0.000000 15 H 2.414756 2.107934 2.677858 2.329419 0.000000 16 H 3.053416 2.144759 3.038000 2.645190 1.755822 17 Br 3.315055 3.140904 2.790870 2.963575 2.864767 18 Cl 4.173285 1.857020 2.369526 2.359784 3.699822 16 17 18 16 H 0.000000 17 Br 4.399753 0.000000 18 Cl 2.815282 4.923825 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9708996 0.6218664 0.3951758 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.1304848069 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 536.1027133401 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.954515 0.348824 0.794631 2 C 2 1.9255 1.100 1.797400 -0.467500 -0.184683 3 C 3 1.9255 1.100 2.866788 -1.312948 0.508680 4 C 4 1.9255 1.100 3.760965 -2.072080 -0.471212 5 H 5 1.4430 1.100 4.257901 -1.382050 -1.158938 6 H 6 1.4430 1.100 4.535735 -2.638478 0.050902 7 H 7 1.4430 1.100 3.179668 -2.776770 -1.072271 8 H 8 1.4430 1.100 2.386508 -2.019346 1.194856 9 H 9 1.4430 1.100 3.486393 -0.657136 1.130235 10 H 10 1.4430 1.100 2.286554 0.207417 -0.896707 11 H 11 1.4430 1.100 1.133406 -1.111770 -0.769625 12 C 12 1.9255 1.100 0.041207 1.370741 0.138019 13 H 13 1.4430 1.100 -0.298590 1.069128 -0.843679 14 H 14 1.4430 1.100 -0.813708 1.622515 0.752647 15 H 15 1.4430 1.100 0.309195 -0.325996 1.359761 16 H 16 1.4430 1.100 1.598768 0.854879 1.519279 17 Br 17 2.0945 1.100 -2.101344 -0.916394 -0.071191 18 Cl 18 1.9735 1.100 0.873623 3.006375 -0.145366 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000333 0.000426 0.000111 Rot= 1.000000 -0.000013 -0.000005 0.000012 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7593843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 826 492. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 793 574. Error on total polarization charges = 0.03376 SCF Done: E(RB3LYP) = -3231.81631694 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.75496823D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.83D-02 7.88D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.55D-03 9.58D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.15D-04 1.52D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.58D-07 1.61D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.03D-09 5.05D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.23D-12 3.20D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.43D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002014836 0.002153428 0.000481030 2 6 0.001717206 0.002735695 -0.000100701 3 6 -0.000121239 0.000510569 -0.000118858 4 6 -0.000636053 -0.000163471 -0.000007597 5 1 0.000049822 -0.000042737 0.000047539 6 1 -0.000138232 -0.000116457 0.000009198 7 1 -0.000103919 0.000073375 -0.000051054 8 1 -0.000151974 0.000064965 -0.000092114 9 1 0.000035683 -0.000086734 0.000075367 10 1 0.000255980 0.000253331 0.000095893 11 1 0.000112817 0.000360780 -0.000112693 12 6 0.001127075 0.001429183 0.001002582 13 1 -0.000002310 0.000035293 0.000143909 14 1 0.000137124 0.000114781 0.000150313 15 1 0.000236194 0.000134093 0.000063911 16 1 0.000180154 0.000206429 0.000012115 17 35 -0.008538539 -0.007229848 -0.001188051 18 17 0.003825374 -0.000432675 -0.000410790 ------------------------------------------------------------------- Cartesian Forces: Max 0.008538539 RMS 0.001756579 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: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09221 NET REACTION COORDINATE UP TO THIS POINT = 4.24206 # 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 0.958218 0.352721 0.795577 2 6 0 1.800672 -0.462352 -0.184845 3 6 0 2.866601 -1.311993 0.508454 4 6 0 3.759774 -2.072398 -0.471244 5 1 0 4.259097 -1.383000 -1.157877 6 1 0 4.532630 -2.641198 0.051095 7 1 0 3.177286 -2.775091 -1.073486 8 1 0 2.383115 -2.017949 1.192832 9 1 0 3.487287 -0.659056 1.131961 10 1 0 2.292363 0.213256 -0.894444 11 1 0 1.136038 -1.103706 -0.772299 12 6 0 0.043233 1.373302 0.139984 13 1 0 -0.298765 1.069892 -0.840464 14 1 0 -0.810675 1.625113 0.756129 15 1 0 0.314383 -0.323239 1.361176 16 1 0 1.602642 0.859342 1.519668 17 35 0 -2.103795 -0.918474 -0.071530 18 17 0 0.876148 3.006233 -0.145682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528169 0.000000 3 C 2.548654 1.529300 0.000000 4 C 3.915961 2.551931 1.528326 0.000000 5 H 4.210048 2.799685 2.172727 1.093644 0.000000 6 H 4.721676 3.502375 2.179820 1.092556 1.766210 7 H 4.266247 2.834344 2.177089 1.093510 1.765036 8 H 2.794319 2.158035 1.095676 2.160394 3.073809 9 H 2.744638 2.148800 1.095599 2.154542 2.522527 10 H 2.157675 1.096238 2.150409 2.748928 2.546659 11 H 2.147332 1.094612 2.162999 2.813003 3.159141 12 C 1.519404 2.561979 3.913821 5.104814 5.201457 13 H 2.184255 2.680530 4.184794 5.146071 5.185705 14 H 2.179340 3.473050 4.712780 6.005583 6.197963 15 H 1.091489 2.149090 2.866808 4.276451 4.798905 16 H 1.093734 2.165977 2.708291 4.148740 4.387948 17 Br 3.426914 3.932652 5.019570 5.989387 6.471655 18 Cl 2.816705 3.589897 4.799674 5.849255 5.633315 6 7 8 9 10 6 H 0.000000 7 H 1.766229 0.000000 8 H 2.512453 2.517970 0.000000 9 H 2.487951 3.072084 1.751996 0.000000 10 H 3.749767 3.121756 3.056670 2.509002 0.000000 11 H 3.818206 2.655360 2.500556 3.058152 1.756815 12 C 6.023189 5.338911 4.252543 4.120195 2.733923 13 H 6.157065 5.188557 4.567443 4.605856 2.729594 14 H 6.873819 6.213945 4.864453 4.881717 3.787687 15 H 4.988272 4.487245 2.679558 3.198849 3.047631 16 H 4.795343 4.734242 2.999127 2.451068 2.592504 17 Br 6.857474 5.686894 4.789553 5.725023 4.613481 18 Cl 6.730680 6.291245 5.413406 4.678115 3.219787 11 12 13 14 15 11 H 0.000000 12 C 2.856931 0.000000 13 H 2.605348 1.081803 0.000000 14 H 3.684052 1.082683 1.766191 0.000000 15 H 2.415774 2.107863 2.676561 2.329788 0.000000 16 H 3.053587 2.144631 3.038075 2.644522 1.755913 17 Br 3.319926 3.147492 2.793383 2.971028 2.873071 18 Cl 4.165548 1.855213 2.369084 2.359265 3.697510 16 17 18 16 H 0.000000 17 Br 4.407972 0.000000 18 Cl 2.812530 4.928375 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9710452 0.6206888 0.3947434 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.9098321182 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.8820732342 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.958218 0.352721 0.795577 2 C 2 1.9255 1.100 1.800672 -0.462352 -0.184845 3 C 3 1.9255 1.100 2.866601 -1.311993 0.508454 4 C 4 1.9255 1.100 3.759774 -2.072398 -0.471244 5 H 5 1.4430 1.100 4.259097 -1.383000 -1.157877 6 H 6 1.4430 1.100 4.532630 -2.641198 0.051095 7 H 7 1.4430 1.100 3.177286 -2.775091 -1.073486 8 H 8 1.4430 1.100 2.383115 -2.017949 1.192832 9 H 9 1.4430 1.100 3.487287 -0.659056 1.131961 10 H 10 1.4430 1.100 2.292363 0.213256 -0.894444 11 H 11 1.4430 1.100 1.136038 -1.103706 -0.772299 12 C 12 1.9255 1.100 0.043233 1.373302 0.139984 13 H 13 1.4430 1.100 -0.298765 1.069892 -0.840464 14 H 14 1.4430 1.100 -0.810675 1.625113 0.756129 15 H 15 1.4430 1.100 0.314383 -0.323239 1.361176 16 H 16 1.4430 1.100 1.602642 0.859342 1.519668 17 Br 17 2.0945 1.100 -2.103795 -0.918474 -0.071530 18 Cl 18 1.9735 1.100 0.876148 3.006233 -0.145682 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000334 0.000421 0.000117 Rot= 1.000000 -0.000016 -0.000004 0.000012 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7584300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1248 295. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 440. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 1032 53. Error on total polarization charges = 0.03376 SCF Done: E(RB3LYP) = -3231.81651314 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.74816435D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.83D-02 7.83D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.55D-03 9.55D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.15D-04 1.53D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.55D-07 1.62D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.02D-09 5.07D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.22D-12 3.19D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.43D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001860481 0.001929402 0.000507608 2 6 0.001705576 0.002646945 -0.000074090 3 6 -0.000076082 0.000489325 -0.000113061 4 6 -0.000608084 -0.000170725 -0.000028530 5 1 0.000053471 -0.000043311 0.000047581 6 1 -0.000137755 -0.000120019 0.000005506 7 1 -0.000103161 0.000076158 -0.000054245 8 1 -0.000143445 0.000062873 -0.000089667 9 1 0.000038385 -0.000085870 0.000072951 10 1 0.000252037 0.000254727 0.000106163 11 1 0.000122075 0.000351500 -0.000118147 12 6 0.000998889 0.001261384 0.001047255 13 1 -0.000010579 0.000033941 0.000143446 14 1 0.000131574 0.000114180 0.000154587 15 1 0.000221520 0.000111025 0.000058327 16 1 0.000160296 0.000185498 0.000022034 17 35 -0.008329142 -0.007073811 -0.001139935 18 17 0.003863944 -0.000023220 -0.000547782 ------------------------------------------------------------------- Cartesian Forces: Max 0.008329142 RMS 0.001711883 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: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 4.33428 # 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 0.961757 0.356348 0.796597 2 6 0 1.804028 -0.457201 -0.184960 3 6 0 2.866493 -1.311048 0.508234 4 6 0 3.758597 -2.072739 -0.471318 5 1 0 4.260415 -1.383988 -1.156782 6 1 0 4.529440 -2.644089 0.051213 7 1 0 3.174845 -2.773298 -1.074819 8 1 0 2.379801 -2.016557 1.190800 9 1 0 3.488273 -0.661022 1.133692 10 1 0 2.298282 0.219308 -0.891895 11 1 0 1.138947 -1.095590 -0.775173 12 6 0 0.045123 1.375688 0.142092 13 1 0 -0.299116 1.070677 -0.837134 14 1 0 -0.807637 1.627806 0.759826 15 1 0 0.319368 -0.320879 1.362460 16 1 0 1.606196 0.863461 1.520321 17 35 0 -2.106269 -0.920578 -0.071866 18 17 0 0.878770 3.006324 -0.146093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527984 0.000000 3 C 2.547819 1.529184 0.000000 4 C 3.915404 2.551922 1.528249 0.000000 5 H 4.210178 2.799501 2.172698 1.093645 0.000000 6 H 4.720867 3.502303 2.179739 1.092556 1.766205 7 H 4.265517 2.834659 2.176996 1.093509 1.765039 8 H 2.792298 2.157735 1.095677 2.160294 3.073758 9 H 2.744442 2.148736 1.095601 2.154548 2.522925 10 H 2.157796 1.096224 2.150631 2.750070 2.547683 11 H 2.147086 1.094635 2.162861 2.812422 3.157905 12 C 1.519095 2.561288 3.913150 5.104686 5.203035 13 H 2.183837 2.680105 4.183744 5.145865 5.188148 14 H 2.179154 3.472848 4.711623 6.005019 6.199149 15 H 1.091559 2.148792 2.863212 4.273179 4.796731 16 H 1.093729 2.165934 2.709458 4.149787 4.388939 17 Br 3.434755 3.939281 5.021687 5.990299 6.475064 18 Cl 2.813881 3.585194 4.797800 5.847740 5.633104 6 7 8 9 10 6 H 0.000000 7 H 1.766231 0.000000 8 H 2.512649 2.517495 0.000000 9 H 2.487639 3.072046 1.751983 0.000000 10 H 3.750542 3.123701 3.056690 2.508797 0.000000 11 H 3.817880 2.655065 2.500590 3.058095 1.756884 12 C 6.022954 5.337613 4.249452 4.121498 2.735520 13 H 6.156591 5.186621 4.562908 4.607305 2.733918 14 H 6.872818 6.212552 4.860750 4.881942 3.789299 15 H 4.984113 4.484243 2.673982 3.195308 3.047953 16 H 4.796514 4.735127 3.000260 2.452702 2.590889 17 Br 6.856987 5.685828 4.787517 5.728842 4.622970 18 Cl 6.730044 6.287966 5.410149 4.679400 3.215384 11 12 13 14 15 11 H 0.000000 12 C 2.853952 0.000000 13 H 2.600880 1.081857 0.000000 14 H 3.682703 1.082755 1.766145 0.000000 15 H 2.416891 2.107807 2.675288 2.330382 0.000000 16 H 3.053768 2.144491 3.038214 2.643703 1.755992 17 Br 3.325160 3.153902 2.795806 2.978660 2.881084 18 Cl 4.158021 1.853912 2.368899 2.359019 3.695801 16 17 18 16 H 0.000000 17 Br 4.415909 0.000000 18 Cl 2.810328 4.933206 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9711142 0.6194863 0.3942901 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.6726463776 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.6449010761 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.961757 0.356348 0.796597 2 C 2 1.9255 1.100 1.804028 -0.457201 -0.184960 3 C 3 1.9255 1.100 2.866493 -1.311048 0.508234 4 C 4 1.9255 1.100 3.758597 -2.072739 -0.471318 5 H 5 1.4430 1.100 4.260415 -1.383988 -1.156782 6 H 6 1.4430 1.100 4.529440 -2.644089 0.051213 7 H 7 1.4430 1.100 3.174845 -2.773298 -1.074819 8 H 8 1.4430 1.100 2.379801 -2.016557 1.190800 9 H 9 1.4430 1.100 3.488273 -0.661022 1.133692 10 H 10 1.4430 1.100 2.298282 0.219308 -0.891895 11 H 11 1.4430 1.100 1.138947 -1.095590 -0.775173 12 C 12 1.9255 1.100 0.045123 1.375688 0.142092 13 H 13 1.4430 1.100 -0.299116 1.070677 -0.837134 14 H 14 1.4430 1.100 -0.807637 1.627806 0.759826 15 H 15 1.4430 1.100 0.319368 -0.320879 1.362460 16 H 16 1.4430 1.100 1.606196 0.863461 1.520321 17 Br 17 2.0945 1.100 -2.106269 -0.920578 -0.071866 18 Cl 18 1.9735 1.100 0.878770 3.006324 -0.146093 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.10D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000334 0.000417 0.000121 Rot= 1.000000 -0.000019 -0.000004 0.000012 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7565232. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1519. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1382 646. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1519. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 995 735. Error on total polarization charges = 0.03376 SCF Done: E(RB3LYP) = -3231.81670285 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.74166619D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.83D-02 7.80D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.54D-03 9.52D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.16D-04 1.53D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.54D-07 1.62D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.02D-09 5.10D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.21D-12 3.18D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.43D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001719662 0.001743339 0.000523145 2 6 0.001689605 0.002562084 -0.000047511 3 6 -0.000035478 0.000466686 -0.000106701 4 6 -0.000579820 -0.000176522 -0.000049165 5 1 0.000056608 -0.000043519 0.000047514 6 1 -0.000136808 -0.000122758 0.000001904 7 1 -0.000101840 0.000078511 -0.000057281 8 1 -0.000135257 0.000060486 -0.000087085 9 1 0.000040806 -0.000085124 0.000070623 10 1 0.000248018 0.000253970 0.000114275 11 1 0.000129289 0.000342339 -0.000121473 12 6 0.000916036 0.001158806 0.001081153 13 1 -0.000017114 0.000034557 0.000143871 14 1 0.000128773 0.000115067 0.000158219 15 1 0.000204210 0.000092185 0.000049118 16 1 0.000141755 0.000164479 0.000033251 17 35 -0.008125740 -0.006920239 -0.001094864 18 17 0.003857298 0.000275652 -0.000658992 ------------------------------------------------------------------- Cartesian Forces: Max 0.008125740 RMS 0.001670649 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: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 4.42650 # 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 0.965130 0.359738 0.797671 2 6 0 1.807452 -0.452060 -0.185024 3 6 0 2.866458 -1.310121 0.508019 4 6 0 3.757441 -2.073101 -0.471435 5 1 0 4.261845 -1.385004 -1.155658 6 1 0 4.526185 -2.647130 0.051251 7 1 0 3.172362 -2.771401 -1.076267 8 1 0 2.376579 -2.015183 1.188767 9 1 0 3.489345 -0.663032 1.135422 10 1 0 2.304289 0.225513 -0.889099 11 1 0 1.142093 -1.087450 -0.778199 12 6 0 0.046933 1.377983 0.144325 13 1 0 -0.299620 1.071516 -0.833685 14 1 0 -0.804556 1.630616 0.763721 15 1 0 0.324077 -0.318859 1.363537 16 1 0 1.609426 0.867208 1.521269 17 35 0 -2.108755 -0.922699 -0.072200 18 17 0 0.881457 3.006598 -0.146587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527813 0.000000 3 C 2.547033 1.529075 0.000000 4 C 3.914887 2.551913 1.528175 0.000000 5 H 4.210458 2.799386 2.172679 1.093646 0.000000 6 H 4.720118 3.502237 2.179661 1.092555 1.766201 7 H 4.264686 2.834896 2.176897 1.093509 1.765042 8 H 2.790232 2.157442 1.095678 2.160186 3.073708 9 H 2.744411 2.148685 1.095603 2.154568 2.523302 10 H 2.157906 1.096209 2.150848 2.751313 2.548892 11 H 2.146867 1.094660 2.162725 2.811701 3.156560 12 C 1.518805 2.560655 3.912531 5.104607 5.204761 13 H 2.183471 2.679888 4.182873 5.145832 5.190870 14 H 2.179007 3.472786 4.710591 6.004578 6.200517 15 H 1.091626 2.148531 2.859758 4.269951 4.794688 16 H 1.093726 2.165898 2.710639 4.150934 4.390185 17 Br 3.442396 3.945999 5.023893 5.991250 6.478593 18 Cl 2.811492 3.580679 4.796123 5.846379 5.633065 6 7 8 9 10 6 H 0.000000 7 H 1.766233 0.000000 8 H 2.512788 2.517045 0.000000 9 H 2.487390 3.072013 1.751972 0.000000 10 H 3.751421 3.125712 3.056709 2.508497 0.000000 11 H 3.817417 2.654530 2.500720 3.058050 1.756949 12 C 6.022781 5.336247 4.246373 4.122889 2.737116 13 H 6.156284 5.184739 4.558516 4.608937 2.738455 14 H 6.871938 6.211215 4.857174 4.882271 3.790916 15 H 4.980025 4.481109 2.668487 3.192086 3.048270 16 H 4.797812 4.735972 3.001209 2.454507 2.589301 17 Br 6.856481 5.684721 4.785581 5.732757 4.632567 18 Cl 6.729622 6.284729 5.407110 4.680898 3.210951 11 12 13 14 15 11 H 0.000000 12 C 2.851102 0.000000 13 H 2.596681 1.081908 0.000000 14 H 3.681690 1.082825 1.766143 0.000000 15 H 2.418040 2.107738 2.673935 2.331104 0.000000 16 H 3.053955 2.144353 3.038422 2.642723 1.756063 17 Br 3.330704 3.160223 2.798164 2.986489 2.888709 18 Cl 4.150674 1.852956 2.368879 2.358946 3.694565 16 17 18 16 H 0.000000 17 Br 4.423548 0.000000 18 Cl 2.808677 4.938246 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9711191 0.6182656 0.3938201 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.4228255639 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.3950947173 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.965130 0.359738 0.797671 2 C 2 1.9255 1.100 1.807452 -0.452060 -0.185024 3 C 3 1.9255 1.100 2.866458 -1.310121 0.508019 4 C 4 1.9255 1.100 3.757441 -2.073101 -0.471435 5 H 5 1.4430 1.100 4.261845 -1.385004 -1.155658 6 H 6 1.4430 1.100 4.526185 -2.647130 0.051251 7 H 7 1.4430 1.100 3.172362 -2.771401 -1.076267 8 H 8 1.4430 1.100 2.376579 -2.015183 1.188767 9 H 9 1.4430 1.100 3.489345 -0.663032 1.135422 10 H 10 1.4430 1.100 2.304289 0.225513 -0.889099 11 H 11 1.4430 1.100 1.142093 -1.087450 -0.778199 12 C 12 1.9255 1.100 0.046933 1.377983 0.144325 13 H 13 1.4430 1.100 -0.299620 1.071516 -0.833685 14 H 14 1.4430 1.100 -0.804556 1.630616 0.763721 15 H 15 1.4430 1.100 0.324077 -0.318859 1.363537 16 H 16 1.4430 1.100 1.609426 0.867208 1.521269 17 Br 17 2.0945 1.100 -2.108755 -0.922699 -0.072200 18 Cl 18 1.9735 1.100 0.881457 3.006598 -0.146587 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.10D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000332 0.000412 0.000125 Rot= 1.000000 -0.000022 -0.000004 0.000012 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7574763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 908 328. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 39. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 785 495. Error on total polarization charges = 0.03376 SCF Done: E(RB3LYP) = -3231.81688693 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.73564473D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.83D-02 7.77D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.54D-03 9.50D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.16D-04 1.54D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.53D-07 1.63D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.01D-09 5.14D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.21D-12 3.17D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.44D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001592462 0.001587600 0.000531019 2 6 0.001670554 0.002481697 -0.000021923 3 6 0.000000054 0.000443939 -0.000100191 4 6 -0.000552372 -0.000180316 -0.000068862 5 1 0.000059219 -0.000043394 0.000047349 6 1 -0.000135523 -0.000124696 -0.000001537 7 1 -0.000100097 0.000080527 -0.000060064 8 1 -0.000127580 0.000058002 -0.000084581 9 1 0.000042849 -0.000084489 0.000068438 10 1 0.000243921 0.000251755 0.000120660 11 1 0.000134928 0.000333531 -0.000123194 12 6 0.000861063 0.001096820 0.001106550 13 1 -0.000022474 0.000036266 0.000144707 14 1 0.000127577 0.000116713 0.000161268 15 1 0.000186326 0.000076688 0.000038428 16 1 0.000124815 0.000144500 0.000044513 17 35 -0.007928747 -0.006769247 -0.001053081 18 17 0.003823027 0.000494105 -0.000749500 ------------------------------------------------------------------- Cartesian Forces: Max 0.007928747 RMS 0.001631679 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: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 4.51872 # 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 0.968346 0.362924 0.798787 2 6 0 1.810929 -0.446939 -0.185036 3 6 0 2.866492 -1.309215 0.507812 4 6 0 3.756309 -2.073478 -0.471596 5 1 0 4.263376 -1.386039 -1.154511 6 1 0 4.522878 -2.650297 0.051211 7 1 0 3.169854 -2.769408 -1.077824 8 1 0 2.373451 -2.013832 1.186737 9 1 0 3.490493 -0.665082 1.137149 10 1 0 2.310365 0.231831 -0.886090 11 1 0 1.145444 -1.079302 -0.781344 12 6 0 0.048697 1.380238 0.146666 13 1 0 -0.300261 1.072428 -0.830118 14 1 0 -0.801412 1.633551 0.767798 15 1 0 0.328480 -0.317133 1.364373 16 1 0 1.612345 0.870582 1.522514 17 35 0 -2.111250 -0.924831 -0.072529 18 17 0 0.884188 3.007014 -0.147153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527656 0.000000 3 C 2.546306 1.528977 0.000000 4 C 3.914417 2.551910 1.528107 0.000000 5 H 4.210875 2.799337 2.172672 1.093646 0.000000 6 H 4.719435 3.502180 2.179587 1.092555 1.766198 7 H 4.263779 2.835067 2.176794 1.093508 1.765044 8 H 2.788152 2.157162 1.095679 2.160074 3.073659 9 H 2.744542 2.148649 1.095604 2.154599 2.523655 10 H 2.158011 1.096193 2.151060 2.752636 2.550256 11 H 2.146671 1.094686 2.162589 2.810862 3.155130 12 C 1.518534 2.560091 3.911976 5.104585 5.206618 13 H 2.183138 2.679875 4.182177 5.145971 5.193850 14 H 2.178875 3.472846 4.709669 6.004246 6.202038 15 H 1.091693 2.148296 2.856471 4.266795 4.792780 16 H 1.093724 2.165878 2.711829 4.152173 4.391670 17 Br 3.449843 3.952788 5.026178 5.992236 6.482227 18 Cl 2.809465 3.576321 4.794616 5.845146 5.633169 6 7 8 9 10 6 H 0.000000 7 H 1.766234 0.000000 8 H 2.512875 2.516622 0.000000 9 H 2.487199 3.071987 1.751961 0.000000 10 H 3.752387 3.127765 3.056728 2.508116 0.000000 11 H 3.816836 2.653788 2.500938 3.058014 1.757010 12 C 6.022675 5.334843 4.243341 4.124360 2.738716 13 H 6.156143 5.182929 4.554277 4.610737 2.743193 14 H 6.871165 6.209937 4.853727 4.882681 3.792535 15 H 4.976045 4.477877 2.663127 3.189204 3.048575 16 H 4.799221 4.736783 3.001977 2.456462 2.587780 17 Br 6.855961 5.683585 4.783745 5.736751 4.642244 18 Cl 6.729382 6.281517 5.404263 4.682578 3.206501 11 12 13 14 15 11 H 0.000000 12 C 2.848402 0.000000 13 H 2.592756 1.081955 0.000000 14 H 3.680986 1.082893 1.766167 0.000000 15 H 2.419180 2.107643 2.672449 2.331893 0.000000 16 H 3.054146 2.144226 3.038698 2.641580 1.756128 17 Br 3.336516 3.166507 2.800476 2.994520 2.895906 18 Cl 4.143481 1.852234 2.368963 2.358978 3.693707 16 17 18 16 H 0.000000 17 Br 4.430896 0.000000 18 Cl 2.807551 4.943442 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9710708 0.6170315 0.3933369 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.1633023746 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 535.1355867427 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.968346 0.362924 0.798787 2 C 2 1.9255 1.100 1.810929 -0.446939 -0.185036 3 C 3 1.9255 1.100 2.866492 -1.309215 0.507812 4 C 4 1.9255 1.100 3.756309 -2.073478 -0.471596 5 H 5 1.4430 1.100 4.263376 -1.386039 -1.154511 6 H 6 1.4430 1.100 4.522878 -2.650297 0.051211 7 H 7 1.4430 1.100 3.169854 -2.769408 -1.077824 8 H 8 1.4430 1.100 2.373451 -2.013832 1.186737 9 H 9 1.4430 1.100 3.490493 -0.665082 1.137149 10 H 10 1.4430 1.100 2.310365 0.231831 -0.886090 11 H 11 1.4430 1.100 1.145444 -1.079302 -0.781344 12 C 12 1.9255 1.100 0.048697 1.380238 0.146666 13 H 13 1.4430 1.100 -0.300261 1.072428 -0.830118 14 H 14 1.4430 1.100 -0.801412 1.633551 0.767798 15 H 15 1.4430 1.100 0.328480 -0.317133 1.364373 16 H 16 1.4430 1.100 1.612345 0.870582 1.522514 17 Br 17 2.0945 1.100 -2.111250 -0.924831 -0.072529 18 Cl 18 1.9735 1.100 0.884188 3.007014 -0.147153 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.10D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000330 0.000407 0.000128 Rot= 1.000000 -0.000024 -0.000004 0.000012 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7546188. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 81. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 962 199. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 994 737. Error on total polarization charges = 0.03376 SCF Done: E(RB3LYP) = -3231.81706599 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.73016285D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.83D-02 7.75D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.54D-03 9.48D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.16D-04 1.54D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.54D-07 1.64D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.01D-09 5.19D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.21D-12 3.16D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.45D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001478472 0.001455999 0.000533876 2 6 0.001649281 0.002406136 0.000002106 3 6 0.000030504 0.000421897 -0.000093857 4 6 -0.000526356 -0.000181817 -0.000087258 5 1 0.000061313 -0.000042965 0.000047105 6 1 -0.000134006 -0.000125873 -0.000004763 7 1 -0.000098073 0.000082260 -0.000062555 8 1 -0.000120535 0.000055504 -0.000082229 9 1 0.000044467 -0.000083924 0.000066439 10 1 0.000239790 0.000248599 0.000125699 11 1 0.000139408 0.000325126 -0.000123829 12 6 0.000822372 0.001058933 0.001125251 13 1 -0.000027017 0.000038455 0.000145675 14 1 0.000127220 0.000118607 0.000163766 15 1 0.000169179 0.000063850 0.000027675 16 1 0.000109640 0.000126191 0.000054951 17 35 -0.007738512 -0.006620832 -0.001014744 18 17 0.003772854 0.000653853 -0.000823309 ------------------------------------------------------------------- Cartesian Forces: Max 0.007738512 RMS 0.001594432 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: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 4.61094 # 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 0.971413 0.365931 0.799935 2 6 0 1.814450 -0.441841 -0.184999 3 6 0 2.866587 -1.308331 0.507614 4 6 0 3.755201 -2.073865 -0.471798 5 1 0 4.264996 -1.387083 -1.153342 6 1 0 4.519530 -2.653571 0.051094 7 1 0 3.167331 -2.767325 -1.079484 8 1 0 2.370413 -2.012508 1.184711 9 1 0 3.491707 -0.667171 1.138874 10 1 0 2.316499 0.238229 -0.882891 11 1 0 1.148977 -1.071158 -0.784582 12 6 0 0.050436 1.382488 0.149102 13 1 0 -0.301028 1.073419 -0.826436 14 1 0 -0.798193 1.636613 0.772042 15 1 0 0.332575 -0.315659 1.364960 16 1 0 1.614975 0.873600 1.524045 17 35 0 -2.113749 -0.926972 -0.072856 18 17 0 0.886950 3.007542 -0.147783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527515 0.000000 3 C 2.545641 1.528892 0.000000 4 C 3.913998 2.551914 1.528046 0.000000 5 H 4.211418 2.799348 2.172677 1.093647 0.000000 6 H 4.718823 3.502134 2.179519 1.092554 1.766195 7 H 4.262811 2.835183 2.176692 1.093508 1.765047 8 H 2.786077 2.156895 1.095680 2.159959 3.073613 9 H 2.744824 2.148628 1.095605 2.154641 2.523986 10 H 2.158116 1.096176 2.151267 2.754022 2.551750 11 H 2.146497 1.094712 2.162454 2.809921 3.153628 12 C 1.518278 2.559599 3.911488 5.104622 5.208589 13 H 2.182826 2.680057 4.181651 5.146276 5.197068 14 H 2.178742 3.473011 4.708846 6.004013 6.203687 15 H 1.091757 2.148081 2.853358 4.263723 4.791005 16 H 1.093725 2.165874 2.713022 4.153493 4.393370 17 Br 3.457107 3.959631 5.028531 5.993254 6.485950 18 Cl 2.807741 3.572098 4.793252 5.844017 5.633389 6 7 8 9 10 6 H 0.000000 7 H 1.766235 0.000000 8 H 2.512917 2.516229 0.000000 9 H 2.487061 3.071966 1.751951 0.000000 10 H 3.753423 3.129843 3.056748 2.507667 0.000000 11 H 3.816152 2.652867 2.501232 3.057985 1.757062 12 C 6.022639 5.333423 4.240375 4.125905 2.740324 13 H 6.156159 5.181203 4.550193 4.612693 2.748122 14 H 6.870489 6.208719 4.850406 4.883157 3.794151 15 H 4.972189 4.474574 2.657926 3.186658 3.048865 16 H 4.800725 4.737563 3.002575 2.458547 2.586343 17 Br 6.855429 5.682430 4.782005 5.740812 4.651983 18 Cl 6.729293 6.278319 5.401584 4.684417 3.202044 11 12 13 14 15 11 H 0.000000 12 C 2.845863 0.000000 13 H 2.589107 1.082000 0.000000 14 H 3.680567 1.082961 1.766208 0.000000 15 H 2.420294 2.107514 2.670807 2.332714 0.000000 16 H 3.054341 2.144112 3.039039 2.640280 1.756188 17 Br 3.342563 3.172785 2.802750 3.002750 2.902675 18 Cl 4.136419 1.851674 2.369111 2.359074 3.693154 16 17 18 16 H 0.000000 17 Br 4.437965 0.000000 18 Cl 2.806909 4.948758 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9709790 0.6157875 0.3928434 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 534.8962963743 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 534.8685966159 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.971413 0.365931 0.799935 2 C 2 1.9255 1.100 1.814450 -0.441841 -0.184999 3 C 3 1.9255 1.100 2.866587 -1.308331 0.507614 4 C 4 1.9255 1.100 3.755201 -2.073865 -0.471798 5 H 5 1.4430 1.100 4.264996 -1.387083 -1.153342 6 H 6 1.4430 1.100 4.519530 -2.653571 0.051094 7 H 7 1.4430 1.100 3.167331 -2.767325 -1.079484 8 H 8 1.4430 1.100 2.370413 -2.012508 1.184711 9 H 9 1.4430 1.100 3.491707 -0.667171 1.138874 10 H 10 1.4430 1.100 2.316499 0.238229 -0.882891 11 H 11 1.4430 1.100 1.148977 -1.071158 -0.784582 12 C 12 1.9255 1.100 0.050436 1.382488 0.149102 13 H 13 1.4430 1.100 -0.301028 1.073419 -0.826436 14 H 14 1.4430 1.100 -0.798193 1.636613 0.772042 15 H 15 1.4430 1.100 0.332575 -0.315659 1.364960 16 H 16 1.4430 1.100 1.614975 0.873600 1.524045 17 Br 17 2.0945 1.100 -2.113749 -0.926972 -0.072856 18 Cl 18 1.9735 1.100 0.886950 3.007542 -0.147783 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.10D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000328 0.000403 0.000131 Rot= 1.000000 -0.000027 -0.000004 0.000013 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7574763. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 962 199. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 784 494. Error on total polarization charges = 0.03376 SCF Done: E(RB3LYP) = -3231.81724049 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.72522391D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.83D-02 7.73D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.55D-03 9.46D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.16D-04 1.54D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.55D-07 1.64D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.01D-09 5.25D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.22D-12 3.16D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.45D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001376751 0.001343745 0.000533387 2 6 0.001626624 0.002335417 0.000024236 3 6 0.000056119 0.000401053 -0.000087854 4 6 -0.000502083 -0.000180935 -0.000104162 5 1 0.000062926 -0.000042261 0.000046799 6 1 -0.000132331 -0.000126353 -0.000007753 7 1 -0.000095860 0.000083762 -0.000064735 8 1 -0.000114162 0.000053056 -0.000080082 9 1 0.000045653 -0.000083410 0.000064645 10 1 0.000235680 0.000244865 0.000129715 11 1 0.000143073 0.000317169 -0.000123817 12 6 0.000792953 0.001034643 0.001138631 13 1 -0.000030979 0.000040606 0.000146521 14 1 0.000127229 0.000120428 0.000165715 15 1 0.000153190 0.000053310 0.000017423 16 1 0.000096231 0.000109797 0.000064139 17 35 -0.007555150 -0.006474990 -0.000979303 18 17 0.003714136 0.000770096 -0.000883505 ------------------------------------------------------------------- Cartesian Forces: Max 0.007555150 RMS 0.001558626 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: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09222 NET REACTION COORDINATE UP TO THIS POINT = 4.70317 # 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 0.974345 0.368783 0.801106 2 6 0 1.818007 -0.436769 -0.184915 3 6 0 2.866735 -1.307471 0.507423 4 6 0 3.754116 -2.074257 -0.472041 5 1 0 4.266694 -1.388129 -1.152155 6 1 0 4.516148 -2.656934 0.050901 7 1 0 3.164803 -2.765157 -1.081241 8 1 0 2.367459 -2.011215 1.182688 9 1 0 3.492977 -0.669299 1.140597 10 1 0 2.322681 0.244688 -0.879524 11 1 0 1.152673 -1.063022 -0.787898 12 6 0 0.052159 1.384747 0.151622 13 1 0 -0.301911 1.074490 -0.822644 14 1 0 -0.794898 1.639795 0.776439 15 1 0 0.336372 -0.314402 1.365306 16 1 0 1.617340 0.876289 1.525838 17 35 0 -2.116249 -0.929116 -0.073179 18 17 0 0.889733 3.008157 -0.148471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527389 0.000000 3 C 2.545038 1.528818 0.000000 4 C 3.913627 2.551926 1.527991 0.000000 5 H 4.212070 2.799413 2.172692 1.093647 0.000000 6 H 4.718277 3.502100 2.179456 1.092553 1.766193 7 H 4.261797 2.835251 2.176591 1.093508 1.765049 8 H 2.784019 2.156645 1.095681 2.159843 3.073569 9 H 2.745246 2.148622 1.095606 2.154693 2.524296 10 H 2.158223 1.096158 2.151467 2.755459 2.553352 11 H 2.146346 1.094738 2.162318 2.808891 3.152064 12 C 1.518038 2.559179 3.911070 5.104718 5.210661 13 H 2.182525 2.680421 4.181283 5.146735 5.200502 14 H 2.178601 3.473268 4.708110 6.003867 6.205443 15 H 1.091821 2.147882 2.850418 4.260740 4.789356 16 H 1.093728 2.165886 2.714215 4.154883 4.395261 17 Br 3.464201 3.966518 5.030943 5.994300 6.489750 18 Cl 2.806270 3.567988 4.792012 5.842972 5.633701 6 7 8 9 10 6 H 0.000000 7 H 1.766237 0.000000 8 H 2.512919 2.515862 0.000000 9 H 2.486968 3.071951 1.751943 0.000000 10 H 3.754517 3.131936 3.056767 2.507160 0.000000 11 H 3.815377 2.651788 2.501596 3.057962 1.757105 12 C 6.022668 5.331998 4.237484 4.127518 2.741946 13 H 6.156322 5.179562 4.546259 4.614790 2.753233 14 H 6.869898 6.207561 4.847207 4.883687 3.795766 15 H 4.968464 4.471220 2.652892 3.184431 3.049141 16 H 4.802311 4.738315 3.003017 2.460745 2.584994 17 Br 6.854885 5.681263 4.780353 5.744926 4.661771 18 Cl 6.729330 6.275122 5.399051 4.686391 3.197584 11 12 13 14 15 11 H 0.000000 12 C 2.843484 0.000000 13 H 2.585726 1.082044 0.000000 14 H 3.680408 1.083029 1.766259 0.000000 15 H 2.421376 2.107348 2.668998 2.333544 0.000000 16 H 3.054540 2.144012 3.039437 2.638832 1.756245 17 Br 3.348822 3.179072 2.804988 3.011166 2.909031 18 Cl 4.129468 1.851228 2.369302 2.359206 3.692848 16 17 18 16 H 0.000000 17 Br 4.444776 0.000000 18 Cl 2.806703 4.954162 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9708524 0.6145362 0.3923418 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 534.6235378751 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 534.5958545567 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.974345 0.368783 0.801106 2 C 2 1.9255 1.100 1.818007 -0.436769 -0.184915 3 C 3 1.9255 1.100 2.866735 -1.307471 0.507423 4 C 4 1.9255 1.100 3.754116 -2.074257 -0.472041 5 H 5 1.4430 1.100 4.266694 -1.388129 -1.152155 6 H 6 1.4430 1.100 4.516148 -2.656934 0.050901 7 H 7 1.4430 1.100 3.164803 -2.765157 -1.081241 8 H 8 1.4430 1.100 2.367459 -2.011215 1.182688 9 H 9 1.4430 1.100 3.492977 -0.669299 1.140597 10 H 10 1.4430 1.100 2.322681 0.244688 -0.879524 11 H 11 1.4430 1.100 1.152673 -1.063022 -0.787898 12 C 12 1.9255 1.100 0.052159 1.384747 0.151622 13 H 13 1.4430 1.100 -0.301911 1.074490 -0.822644 14 H 14 1.4430 1.100 -0.794898 1.639795 0.776439 15 H 15 1.4430 1.100 0.336372 -0.314402 1.365306 16 H 16 1.4430 1.100 1.617340 0.876289 1.525838 17 Br 17 2.0945 1.100 -2.116249 -0.929116 -0.073179 18 Cl 18 1.9735 1.100 0.889733 3.008157 -0.148471 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.10D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000326 0.000399 0.000134 Rot= 1.000000 -0.000029 -0.000003 0.000013 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7603392. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 438 149. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 792 571. Error on total polarization charges = 0.03376 SCF Done: E(RB3LYP) = -3231.81741082 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.72079966D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.83D-02 7.71D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.55D-03 9.45D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.17D-04 1.54D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.56D-07 1.65D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.02D-09 5.31D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.23D-12 3.16D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.46D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001286098 0.001247201 0.000530513 2 6 0.001603212 0.002269401 0.000044328 3 6 0.000077261 0.000381610 -0.000082253 4 6 -0.000479632 -0.000177737 -0.000119506 5 1 0.000064102 -0.000041313 0.000046445 6 1 -0.000130544 -0.000126207 -0.000010501 7 1 -0.000093522 0.000085074 -0.000066611 8 1 -0.000108453 0.000050693 -0.000078160 9 1 0.000046422 -0.000082933 0.000063057 10 1 0.000231641 0.000240778 0.000132929 11 1 0.000145907 0.000309753 -0.000123267 12 6 0.000768803 0.001017581 0.001147351 13 1 -0.000034417 0.000042708 0.000147276 14 1 0.000127411 0.000122052 0.000167119 15 1 0.000138694 0.000044573 0.000008087 16 1 0.000084446 0.000095293 0.000071987 17 35 -0.007378731 -0.006332053 -0.000946291 18 17 0.003651302 0.000853523 -0.000932504 ------------------------------------------------------------------- Cartesian Forces: Max 0.007378731 RMS 0.001524126 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: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 4.79540 # 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 0.977152 0.371499 0.802297 2 6 0 1.821593 -0.431722 -0.184784 3 6 0 2.866929 -1.306632 0.507240 4 6 0 3.753055 -2.074648 -0.472322 5 1 0 4.268460 -1.389169 -1.150952 6 1 0 4.512740 -2.660366 0.050636 7 1 0 3.162277 -2.762909 -1.083088 8 1 0 2.364580 -2.009954 1.180666 9 1 0 3.494293 -0.671464 1.142322 10 1 0 2.328904 0.251190 -0.876004 11 1 0 1.156516 -1.054894 -0.791276 12 6 0 0.053873 1.387026 0.154216 13 1 0 -0.302902 1.075638 -0.818750 14 1 0 -0.791528 1.643093 0.780974 15 1 0 0.339891 -0.313332 1.365424 16 1 0 1.619465 0.878679 1.527869 17 35 0 -2.118749 -0.931262 -0.073498 18 17 0 0.892533 3.008842 -0.149208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527277 0.000000 3 C 2.544492 1.528755 0.000000 4 C 3.913301 2.551946 1.527942 0.000000 5 H 4.212818 2.799525 2.172717 1.093647 0.000000 6 H 4.717794 3.502077 2.179398 1.092553 1.766191 7 H 4.260746 2.835280 2.176491 1.093507 1.765052 8 H 2.781984 2.156410 1.095682 2.159726 3.073528 9 H 2.745794 2.148629 1.095606 2.154752 2.524587 10 H 2.158334 1.096138 2.151662 2.756935 2.555044 11 H 2.146216 1.094762 2.162182 2.807783 3.150445 12 C 1.517810 2.558828 3.910717 5.104869 5.212817 13 H 2.182233 2.680956 4.181063 5.147339 5.204131 14 H 2.178448 3.473607 4.707453 6.003797 6.207288 15 H 1.091882 2.147697 2.847639 4.257844 4.787821 16 H 1.093733 2.165914 2.715407 4.156333 4.397315 17 Br 3.471139 3.973439 5.033403 5.995371 6.493613 18 Cl 2.805013 3.563972 4.790875 5.841991 5.634081 6 7 8 9 10 6 H 0.000000 7 H 1.766238 0.000000 8 H 2.512885 2.515520 0.000000 9 H 2.486914 3.071941 1.751935 0.000000 10 H 3.755657 3.134037 3.056786 2.506604 0.000000 11 H 3.814524 2.650574 2.502022 3.057943 1.757137 12 C 6.022757 5.330577 4.234671 4.129191 2.743582 13 H 6.156620 5.178009 4.542466 4.617018 2.758513 14 H 6.869382 6.206460 4.844122 4.884261 3.797376 15 H 4.964867 4.467829 2.648024 3.182497 3.049404 16 H 4.803966 4.739042 3.003322 2.463040 2.583728 17 Br 6.854331 5.680091 4.778780 5.749082 4.671598 18 Cl 6.729469 6.271919 5.396647 4.688481 3.193123 11 12 13 14 15 11 H 0.000000 12 C 2.841259 0.000000 13 H 2.582600 1.082088 0.000000 14 H 3.680486 1.083097 1.766317 0.000000 15 H 2.422426 2.107142 2.667027 2.334371 0.000000 16 H 3.054743 2.143925 3.039886 2.637246 1.756300 17 Br 3.355271 3.185372 2.807195 3.019759 2.915003 18 Cl 4.122607 1.850865 2.369520 2.359357 3.692744 16 17 18 16 H 0.000000 17 Br 4.451348 0.000000 18 Cl 2.806886 4.959633 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9706984 0.6132796 0.3918341 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 534.3463960195 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 534.3187296249 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.977152 0.371499 0.802297 2 C 2 1.9255 1.100 1.821593 -0.431722 -0.184784 3 C 3 1.9255 1.100 2.866929 -1.306632 0.507240 4 C 4 1.9255 1.100 3.753055 -2.074648 -0.472322 5 H 5 1.4430 1.100 4.268460 -1.389169 -1.150952 6 H 6 1.4430 1.100 4.512740 -2.660366 0.050636 7 H 7 1.4430 1.100 3.162277 -2.762909 -1.083088 8 H 8 1.4430 1.100 2.364580 -2.009954 1.180666 9 H 9 1.4430 1.100 3.494293 -0.671464 1.142322 10 H 10 1.4430 1.100 2.328904 0.251190 -0.876004 11 H 11 1.4430 1.100 1.156516 -1.054894 -0.791276 12 C 12 1.9255 1.100 0.053873 1.387026 0.154216 13 H 13 1.4430 1.100 -0.302902 1.075638 -0.818750 14 H 14 1.4430 1.100 -0.791528 1.643093 0.780974 15 H 15 1.4430 1.100 0.339891 -0.313332 1.365424 16 H 16 1.4430 1.100 1.619465 0.878679 1.527869 17 Br 17 2.0945 1.100 -2.118749 -0.931262 -0.073498 18 Cl 18 1.9735 1.100 0.892533 3.008842 -0.149208 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.10D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000324 0.000395 0.000136 Rot= 1.000000 -0.000031 -0.000003 0.000013 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7593843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1021 127. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-15 for 961 198. Error on total polarization charges = 0.03377 SCF Done: E(RB3LYP) = -3231.81757725 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.71684825D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.82D-02 7.70D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.55D-03 9.44D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.17D-04 1.54D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.58D-07 1.65D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.02D-09 5.37D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.24D-12 3.15D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.38D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001205365 0.001163569 0.000526025 2 6 0.001579320 0.002207830 0.000062462 3 6 0.000094287 0.000363617 -0.000077124 4 6 -0.000458952 -0.000172387 -0.000133311 5 1 0.000064891 -0.000040148 0.000046059 6 1 -0.000128678 -0.000125511 -0.000013012 7 1 -0.000091099 0.000086229 -0.000068202 8 1 -0.000103376 0.000048433 -0.000076466 9 1 0.000046790 -0.000082468 0.000061666 10 1 0.000227696 0.000236587 0.000135541 11 1 0.000148063 0.000302833 -0.000122328 12 6 0.000747744 0.001004275 0.001152199 13 1 -0.000037452 0.000044559 0.000147766 14 1 0.000127522 0.000123418 0.000168099 15 1 0.000125706 0.000037252 -0.000000183 16 1 0.000074135 0.000082570 0.000078522 17 35 -0.007209031 -0.006192377 -0.000915459 18 17 0.003587067 0.000911718 -0.000972253 ------------------------------------------------------------------- Cartesian Forces: Max 0.007209031 RMS 0.001490847 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: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 4.88762 # 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 0.979846 0.374096 0.803503 2 6 0 1.825205 -0.426699 -0.184610 3 6 0 2.867163 -1.305815 0.507064 4 6 0 3.752016 -2.075033 -0.472639 5 1 0 4.270283 -1.390194 -1.149735 6 1 0 4.509310 -2.663852 0.050302 7 1 0 3.159758 -2.760583 -1.085019 8 1 0 2.361769 -2.008724 1.178641 9 1 0 3.495643 -0.673665 1.144050 10 1 0 2.335163 0.257727 -0.872346 11 1 0 1.160490 -1.046774 -0.794706 12 6 0 0.055579 1.389327 0.156876 13 1 0 -0.303995 1.076857 -0.814760 14 1 0 -0.788085 1.646498 0.785635 15 1 0 0.343152 -0.312423 1.365334 16 1 0 1.621375 0.880797 1.530111 17 35 0 -2.121245 -0.933408 -0.073814 18 17 0 0.895344 3.009579 -0.149990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527178 0.000000 3 C 2.544001 1.528703 0.000000 4 C 3.913016 2.551973 1.527900 0.000000 5 H 4.213648 2.799677 2.172751 1.093646 0.000000 6 H 4.717367 3.502065 2.179345 1.092552 1.766189 7 H 4.259664 2.835274 2.176394 1.093507 1.765054 8 H 2.779976 2.156190 1.095682 2.159608 3.073489 9 H 2.746454 2.148649 1.095605 2.154818 2.524862 10 H 2.158447 1.096119 2.151850 2.758443 2.556810 11 H 2.146106 1.094785 2.162045 2.806609 3.148777 12 C 1.517593 2.558542 3.910425 5.105068 5.215045 13 H 2.181947 2.681653 4.180979 5.148075 5.207933 14 H 2.178281 3.474019 4.706866 6.003796 6.209206 15 H 1.091943 2.147526 2.845010 4.255031 4.786389 16 H 1.093739 2.165955 2.716594 4.157832 4.399510 17 Br 3.477933 3.980389 5.035904 5.996463 6.497530 18 Cl 2.803937 3.560035 4.789824 5.841058 5.634510 6 7 8 9 10 6 H 0.000000 7 H 1.766239 0.000000 8 H 2.512822 2.515200 0.000000 9 H 2.486896 3.071936 1.751927 0.000000 10 H 3.756836 3.136141 3.056804 2.506004 0.000000 11 H 3.813604 2.649245 2.502502 3.057928 1.757159 12 C 6.022901 5.329163 4.231934 4.130918 2.745236 13 H 6.157040 5.176540 4.538805 4.619362 2.763955 14 H 6.868932 6.205415 4.841145 4.884869 3.798982 15 H 4.961391 4.464413 2.643313 3.180827 3.049654 16 H 4.805678 4.739744 3.003506 2.465416 2.582539 17 Br 6.853766 5.678918 4.777276 5.753268 4.681456 18 Cl 6.729687 6.268702 5.394351 4.690669 3.188662 11 12 13 14 15 11 H 0.000000 12 C 2.839176 0.000000 13 H 2.579714 1.082131 0.000000 14 H 3.680779 1.083164 1.766380 0.000000 15 H 2.423445 2.106899 2.664903 2.335192 0.000000 16 H 3.054949 2.143850 3.040379 2.635534 1.756354 17 Br 3.361893 3.191689 2.809371 3.028512 2.920621 18 Cl 4.115818 1.850565 2.369757 2.359516 3.692807 16 17 18 16 H 0.000000 17 Br 4.457704 0.000000 18 Cl 2.807414 4.965155 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9705238 0.6120193 0.3913218 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 534.0659741332 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 534.0383250715 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.979846 0.374096 0.803503 2 C 2 1.9255 1.100 1.825205 -0.426699 -0.184610 3 C 3 1.9255 1.100 2.867163 -1.305815 0.507064 4 C 4 1.9255 1.100 3.752016 -2.075033 -0.472639 5 H 5 1.4430 1.100 4.270283 -1.390194 -1.149735 6 H 6 1.4430 1.100 4.509310 -2.663852 0.050302 7 H 7 1.4430 1.100 3.159758 -2.760583 -1.085019 8 H 8 1.4430 1.100 2.361769 -2.008724 1.178641 9 H 9 1.4430 1.100 3.495643 -0.673665 1.144050 10 H 10 1.4430 1.100 2.335163 0.257727 -0.872346 11 H 11 1.4430 1.100 1.160490 -1.046774 -0.794706 12 C 12 1.9255 1.100 0.055579 1.389327 0.156876 13 H 13 1.4430 1.100 -0.303995 1.076857 -0.814760 14 H 14 1.4430 1.100 -0.788085 1.646498 0.785635 15 H 15 1.4430 1.100 0.343152 -0.312423 1.365334 16 H 16 1.4430 1.100 1.621375 0.880797 1.530111 17 Br 17 2.0945 1.100 -2.121245 -0.933408 -0.073814 18 Cl 18 1.9735 1.100 0.895344 3.009579 -0.149990 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.10D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000322 0.000392 0.000138 Rot= 1.000000 -0.000033 -0.000003 0.000013 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7584300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 822 491. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 994 736. Error on total polarization charges = 0.03377 SCF Done: E(RB3LYP) = -3231.81774005 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.71332369D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.82D-02 7.69D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.56D-03 9.45D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.18D-04 1.54D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.61D-07 1.66D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.03D-09 5.43D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.25D-12 3.15D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.38D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001133325 0.001090635 0.000520527 2 6 0.001555173 0.002150462 0.000078806 3 6 0.000107597 0.000347065 -0.000072483 4 6 -0.000439917 -0.000165077 -0.000145651 5 1 0.000065347 -0.000038793 0.000045653 6 1 -0.000126757 -0.000124336 -0.000015297 7 1 -0.000088619 0.000087251 -0.000069535 8 1 -0.000098885 0.000046282 -0.000074998 9 1 0.000046792 -0.000082017 0.000060456 10 1 0.000223833 0.000232350 0.000137672 11 1 0.000149487 0.000296248 -0.000121026 12 6 0.000728445 0.000992551 0.001153755 13 1 -0.000040112 0.000046096 0.000148026 14 1 0.000127546 0.000124495 0.000168625 15 1 0.000114220 0.000031125 -0.000007399 16 1 0.000065129 0.000071466 0.000083862 17 35 -0.007045572 -0.006055948 -0.000886626 18 17 0.003522970 0.000950145 -0.001004365 ------------------------------------------------------------------- Cartesian Forces: Max 0.007045572 RMS 0.001458678 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: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 4.97985 # 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 0.982438 0.376588 0.804721 2 6 0 1.828837 -0.421698 -0.184396 3 6 0 2.867429 -1.305017 0.506895 4 6 0 3.750997 -2.075407 -0.472991 5 1 0 4.272155 -1.391200 -1.148504 6 1 0 4.505863 -2.667377 0.049901 7 1 0 3.157253 -2.758182 -1.087028 8 1 0 2.359015 -2.007526 1.176610 9 1 0 3.497019 -0.675901 1.145784 10 1 0 2.341452 0.264288 -0.868560 11 1 0 1.164577 -1.038660 -0.798171 12 6 0 0.057279 1.391651 0.159593 13 1 0 -0.305182 1.078141 -0.810682 14 1 0 -0.784573 1.650004 0.790409 15 1 0 0.346182 -0.311653 1.365056 16 1 0 1.623093 0.882675 1.532539 17 35 0 -2.123739 -0.935551 -0.074127 18 17 0 0.898165 3.010357 -0.150813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527090 0.000000 3 C 2.543558 1.528662 0.000000 4 C 3.912767 2.552006 1.527864 0.000000 5 H 4.214546 2.799864 2.172792 1.093646 0.000000 6 H 4.716991 3.502062 2.179297 1.092551 1.766188 7 H 4.258558 2.835240 2.176299 1.093506 1.765056 8 H 2.777996 2.155985 1.095683 2.159491 3.073453 9 H 2.747212 2.148680 1.095605 2.154891 2.525123 10 H 2.158564 1.096098 2.152033 2.759975 2.558638 11 H 2.146011 1.094807 2.161908 2.805379 3.147071 12 C 1.517386 2.558317 3.910189 5.105311 5.217333 13 H 2.181666 2.682497 4.181018 5.148930 5.211889 14 H 2.178100 3.474494 4.706341 6.003854 6.211184 15 H 1.092004 2.147365 2.842516 4.252294 4.785046 16 H 1.093747 2.166007 2.717778 4.159372 4.401822 17 Br 3.484597 3.987363 5.038437 5.997573 6.501489 18 Cl 2.803014 3.556162 4.788845 5.840158 5.634972 6 7 8 9 10 6 H 0.000000 7 H 1.766240 0.000000 8 H 2.512734 2.514900 0.000000 9 H 2.486907 3.071935 1.751921 0.000000 10 H 3.758046 3.138245 3.056823 2.505369 0.000000 11 H 3.812629 2.647820 2.503026 3.057914 1.757174 12 C 6.023093 5.327759 4.229269 4.132693 2.746906 13 H 6.157570 5.175152 4.535263 4.621812 2.769544 14 H 6.868540 6.204423 4.838266 4.885504 3.800581 15 H 4.958025 4.460980 2.638748 3.179391 3.049893 16 H 4.807437 4.740424 3.003586 2.467861 2.581418 17 Br 6.853191 5.677748 4.775830 5.757475 4.691339 18 Cl 6.729966 6.265462 5.392150 4.692942 3.184201 11 12 13 14 15 11 H 0.000000 12 C 2.837223 0.000000 13 H 2.577052 1.082174 0.000000 14 H 3.681262 1.083231 1.766448 0.000000 15 H 2.424431 2.106621 2.662638 2.336006 0.000000 16 H 3.055156 2.143784 3.040910 2.633705 1.756408 17 Br 3.368664 3.198020 2.811516 3.037415 2.925920 18 Cl 4.109086 1.850311 2.370006 2.359675 3.693006 16 17 18 16 H 0.000000 17 Br 4.463863 0.000000 18 Cl 2.808243 4.970712 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9703342 0.6107563 0.3908064 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 533.7831682614 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 533.7555368743 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.982438 0.376588 0.804721 2 C 2 1.9255 1.100 1.828837 -0.421698 -0.184396 3 C 3 1.9255 1.100 2.867429 -1.305017 0.506895 4 C 4 1.9255 1.100 3.750997 -2.075407 -0.472991 5 H 5 1.4430 1.100 4.272155 -1.391200 -1.148504 6 H 6 1.4430 1.100 4.505863 -2.667377 0.049901 7 H 7 1.4430 1.100 3.157253 -2.758182 -1.087028 8 H 8 1.4430 1.100 2.359015 -2.007526 1.176610 9 H 9 1.4430 1.100 3.497019 -0.675901 1.145784 10 H 10 1.4430 1.100 2.341452 0.264288 -0.868560 11 H 11 1.4430 1.100 1.164577 -1.038660 -0.798171 12 C 12 1.9255 1.100 0.057279 1.391651 0.159593 13 H 13 1.4430 1.100 -0.305182 1.078141 -0.810682 14 H 14 1.4430 1.100 -0.784573 1.650004 0.790409 15 H 15 1.4430 1.100 0.346182 -0.311653 1.365056 16 H 16 1.4430 1.100 1.623093 0.882675 1.532539 17 Br 17 2.0945 1.100 -2.123739 -0.935551 -0.074127 18 Cl 18 1.9735 1.100 0.898165 3.010357 -0.150813 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.10D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000319 0.000390 0.000140 Rot= 1.000000 -0.000035 -0.000004 0.000013 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7603392. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 738 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 411. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-15 for 786 465. Error on total polarization charges = 0.03377 SCF Done: E(RB3LYP) = -3231.81789937 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.71018033D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.82D-02 7.67D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.57D-03 9.50D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.18D-04 1.53D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.64D-07 1.66D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.04D-09 5.49D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.26D-12 3.15D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.37D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001069002 0.001026790 0.000514596 2 6 0.001530216 0.002096272 0.000093703 3 6 0.000117646 0.000331936 -0.000068286 4 6 -0.000422380 -0.000156014 -0.000156635 5 1 0.000065520 -0.000037273 0.000045238 6 1 -0.000124800 -0.000122751 -0.000017370 7 1 -0.000086100 0.000088165 -0.000070638 8 1 -0.000094901 0.000044245 -0.000073722 9 1 0.000046470 -0.000081558 0.000059394 10 1 0.000219877 0.000227972 0.000139236 11 1 0.000149396 0.000289266 -0.000118723 12 6 0.000710297 0.000981270 0.001152564 13 1 -0.000042376 0.000047421 0.000148119 14 1 0.000127446 0.000125302 0.000168738 15 1 0.000104085 0.000026040 -0.000013573 16 1 0.000057281 0.000061827 0.000088145 17 35 -0.006886535 -0.005921793 -0.000860614 18 17 0.003459855 0.000972884 -0.001030171 ------------------------------------------------------------------- Cartesian Forces: Max 0.006886535 RMS 0.001427311 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt171 Step number 1 out of a maximum of 20 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 5.07208 # 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 0.984939 0.378990 0.805951 2 6 0 1.832484 -0.416719 -0.184142 3 6 0 2.867722 -1.304237 0.506731 4 6 0 3.749996 -2.075765 -0.473375 5 1 0 4.274071 -1.392180 -1.147260 6 1 0 4.502401 -2.670930 0.049437 7 1 0 3.154764 -2.755706 -1.089112 8 1 0 2.356311 -2.006358 1.174568 9 1 0 3.498411 -0.678170 1.147528 10 1 0 2.347757 0.270861 -0.864666 11 1 0 1.168750 -1.030564 -0.801641 12 6 0 0.058973 1.393998 0.162364 13 1 0 -0.306456 1.079485 -0.806520 14 1 0 -0.780995 1.653605 0.795288 15 1 0 0.349006 -0.311001 1.364613 16 1 0 1.624640 0.884340 1.535133 17 35 0 -2.126229 -0.937693 -0.074438 18 17 0 0.900995 3.011166 -0.151672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527013 0.000000 3 C 2.543158 1.528630 0.000000 4 C 3.912548 2.552046 1.527833 0.000000 5 H 4.215502 2.800083 2.172841 1.093646 0.000000 6 H 4.716657 3.502067 2.179253 1.092550 1.766187 7 H 4.257431 2.835181 2.176206 1.093506 1.765058 8 H 2.776045 2.155792 1.095683 2.159373 3.073418 9 H 2.748055 2.148724 1.095604 2.154969 2.525372 10 H 2.158685 1.096077 2.152214 2.761527 2.560518 11 H 2.145921 1.094831 2.161768 2.804111 3.145352 12 C 1.517188 2.558145 3.910004 5.105592 5.219670 13 H 2.181389 2.683477 4.181167 5.149892 5.215981 14 H 2.177907 3.475025 4.705871 6.003964 6.213211 15 H 1.092063 2.147214 2.840142 4.249627 4.783784 16 H 1.093756 2.166070 2.718957 4.160945 4.404232 17 Br 3.491147 3.994353 5.040997 5.998698 6.505485 18 Cl 2.802220 3.552340 4.787923 5.839277 5.635449 6 7 8 9 10 6 H 0.000000 7 H 1.766241 0.000000 8 H 2.512624 2.514617 0.000000 9 H 2.486943 3.071938 1.751915 0.000000 10 H 3.759282 3.140341 3.056841 2.504713 0.000000 11 H 3.811609 2.646320 2.503574 3.057902 1.757195 12 C 6.023325 5.326364 4.226670 4.134509 2.748592 13 H 6.158196 5.173837 4.531828 4.624356 2.775266 14 H 6.868199 6.203481 4.835480 4.886161 3.802172 15 H 4.954760 4.457536 2.634317 3.178159 3.050123 16 H 4.809235 4.741084 3.003578 2.470363 2.580366 17 Br 6.852604 5.676585 4.774435 5.761695 4.701235 18 Cl 6.730288 6.262194 5.390028 4.695284 3.179741 11 12 13 14 15 11 H 0.000000 12 C 2.835385 0.000000 13 H 2.574599 1.082217 0.000000 14 H 3.681908 1.083298 1.766519 0.000000 15 H 2.425368 2.106310 2.660244 2.336815 0.000000 16 H 3.055357 2.143726 3.041473 2.631771 1.756462 17 Br 3.375549 3.204366 2.813631 3.046457 2.930938 18 Cl 4.102405 1.850095 2.370265 2.359829 3.693318 16 17 18 16 H 0.000000 17 Br 4.469848 0.000000 18 Cl 2.809335 4.976297 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9701347 0.6094915 0.3902887 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 533.4986816179 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 533.4710681887 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.984939 0.378990 0.805951 2 C 2 1.9255 1.100 1.832484 -0.416719 -0.184142 3 C 3 1.9255 1.100 2.867722 -1.304237 0.506731 4 C 4 1.9255 1.100 3.749996 -2.075765 -0.473375 5 H 5 1.4430 1.100 4.274071 -1.392180 -1.147260 6 H 6 1.4430 1.100 4.502401 -2.670930 0.049437 7 H 7 1.4430 1.100 3.154764 -2.755706 -1.089112 8 H 8 1.4430 1.100 2.356311 -2.006358 1.174568 9 H 9 1.4430 1.100 3.498411 -0.678170 1.147528 10 H 10 1.4430 1.100 2.347757 0.270861 -0.864666 11 H 11 1.4430 1.100 1.168750 -1.030564 -0.801641 12 C 12 1.9255 1.100 0.058973 1.393998 0.162364 13 H 13 1.4430 1.100 -0.306456 1.079485 -0.806520 14 H 14 1.4430 1.100 -0.780995 1.653605 0.795288 15 H 15 1.4430 1.100 0.349006 -0.311001 1.364613 16 H 16 1.4430 1.100 1.624640 0.884340 1.535133 17 Br 17 2.0945 1.100 -2.126229 -0.937693 -0.074438 18 Cl 18 1.9735 1.100 0.900995 3.011166 -0.151672 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.10D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000317 0.000388 0.000142 Rot= 1.000000 -0.000036 -0.000004 0.000013 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7641648. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 910 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1480. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 997 739. Error on total polarization charges = 0.03377 SCF Done: E(RB3LYP) = -3231.81805533 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.70737497D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.81D-02 7.66D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.57D-03 9.55D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.19D-04 1.53D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.68D-07 1.66D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.05D-09 5.53D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.27D-12 3.15D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.36D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001011595 0.000971006 0.000508972 2 6 0.001502825 0.002043228 0.000107806 3 6 0.000124924 0.000318236 -0.000064411 4 6 -0.000406204 -0.000145378 -0.000166389 5 1 0.000065449 -0.000035613 0.000044819 6 1 -0.000122819 -0.000120808 -0.000019251 7 1 -0.000083561 0.000088991 -0.000071534 8 1 -0.000091280 0.000042328 -0.000072548 9 1 0.000045874 -0.000081009 0.000058402 10 1 0.000215464 0.000223181 0.000139967 11 1 0.000149000 0.000282656 -0.000115884 12 6 0.000693063 0.000969993 0.001149202 13 1 -0.000044292 0.000048476 0.000148005 14 1 0.000127239 0.000125867 0.000168465 15 1 0.000095293 0.000021915 -0.000018597 16 1 0.000050518 0.000053547 0.000091471 17 35 -0.006731302 -0.005789801 -0.000837705 18 17 0.003398213 0.000983184 -0.001050790 ------------------------------------------------------------------- Cartesian Forces: Max 0.006731302 RMS 0.001396598 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: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 5.16430 # 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 0.987361 0.381316 0.807193 2 6 0 1.836140 -0.411762 -0.183848 3 6 0 2.868036 -1.303471 0.506573 4 6 0 3.749012 -2.076102 -0.473791 5 1 0 4.276023 -1.393129 -1.146003 6 1 0 4.498924 -2.674499 0.048911 7 1 0 3.152293 -2.753156 -1.091267 8 1 0 2.353651 -2.005220 1.172517 9 1 0 3.499814 -0.680471 1.149280 10 1 0 2.354066 0.277433 -0.860678 11 1 0 1.172990 -1.022487 -0.805099 12 6 0 0.060662 1.396367 0.165183 13 1 0 -0.307811 1.080883 -0.802278 14 1 0 -0.777352 1.657296 0.800263 15 1 0 0.351648 -0.310445 1.364030 16 1 0 1.626042 0.885820 1.537870 17 35 0 -2.128714 -0.939832 -0.074748 18 17 0 0.903835 3.011996 -0.152565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526945 0.000000 3 C 2.542797 1.528606 0.000000 4 C 3.912357 2.552092 1.527806 0.000000 5 H 4.216506 2.800331 2.172895 1.093645 0.000000 6 H 4.716362 3.502081 2.179213 1.092549 1.766186 7 H 4.256289 2.835100 2.176116 1.093505 1.765060 8 H 2.774123 2.155609 1.095684 2.159256 3.073386 9 H 2.748969 2.148778 1.095603 2.155051 2.525610 10 H 2.158811 1.096055 2.152394 2.763093 2.562442 11 H 2.145835 1.094854 2.161624 2.802813 3.143629 12 C 1.516996 2.558022 3.909862 5.105904 5.222046 13 H 2.181115 2.684580 4.181416 5.150949 5.220193 14 H 2.177703 3.475603 4.705449 6.004119 6.215275 15 H 1.092123 2.147070 2.837876 4.247024 4.782592 16 H 1.093767 2.166143 2.720132 4.162543 4.406720 17 Br 3.497596 4.001353 5.043578 5.999835 6.509510 18 Cl 2.801534 3.548562 4.787045 5.838404 5.635929 6 7 8 9 10 6 H 0.000000 7 H 1.766241 0.000000 8 H 2.512493 2.514349 0.000000 9 H 2.487002 3.071945 1.751910 0.000000 10 H 3.760541 3.142421 3.056858 2.504046 0.000000 11 H 3.810553 2.644759 2.504134 3.057889 1.757220 12 C 6.023590 5.324978 4.224134 4.136359 2.750292 13 H 6.158906 5.172590 4.528490 4.626981 2.781103 14 H 6.867901 6.202587 4.832781 4.886831 3.803751 15 H 4.951584 4.454092 2.630010 3.177103 3.050345 16 H 4.811062 4.741724 3.003499 2.472911 2.579377 17 Br 6.852004 5.675429 4.773083 5.765921 4.711129 18 Cl 6.730637 6.258890 5.387973 4.697682 3.175284 11 12 13 14 15 11 H 0.000000 12 C 2.833651 0.000000 13 H 2.572342 1.082259 0.000000 14 H 3.682697 1.083364 1.766595 0.000000 15 H 2.426258 2.105972 2.657738 2.337623 0.000000 16 H 3.055552 2.143675 3.042060 2.629742 1.756517 17 Br 3.382528 3.210726 2.815719 3.055633 2.935712 18 Cl 4.095766 1.849908 2.370530 2.359975 3.693723 16 17 18 16 H 0.000000 17 Br 4.475683 0.000000 18 Cl 2.810655 4.981902 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9699295 0.6082254 0.3897698 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 533.2130667244 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 533.1854714907 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.987361 0.381316 0.807193 2 C 2 1.9255 1.100 1.836140 -0.411762 -0.183848 3 C 3 1.9255 1.100 2.868036 -1.303471 0.506573 4 C 4 1.9255 1.100 3.749012 -2.076102 -0.473791 5 H 5 1.4430 1.100 4.276023 -1.393129 -1.146003 6 H 6 1.4430 1.100 4.498924 -2.674499 0.048911 7 H 7 1.4430 1.100 3.152293 -2.753156 -1.091267 8 H 8 1.4430 1.100 2.353651 -2.005220 1.172517 9 H 9 1.4430 1.100 3.499814 -0.680471 1.149280 10 H 10 1.4430 1.100 2.354066 0.277433 -0.860678 11 H 11 1.4430 1.100 1.172990 -1.022487 -0.805099 12 C 12 1.9255 1.100 0.060662 1.396367 0.165183 13 H 13 1.4430 1.100 -0.307811 1.080883 -0.802278 14 H 14 1.4430 1.100 -0.777352 1.657296 0.800263 15 H 15 1.4430 1.100 0.351648 -0.310445 1.364030 16 H 16 1.4430 1.100 1.626042 0.885820 1.537870 17 Br 17 2.0945 1.100 -2.128714 -0.939832 -0.074748 18 Cl 18 1.9735 1.100 0.903835 3.011996 -0.152565 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.10D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000315 0.000386 0.000144 Rot= 1.000000 -0.000037 -0.000004 0.000013 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7641648. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 798 479. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 762 310. Error on total polarization charges = 0.03377 SCF Done: E(RB3LYP) = -3231.81820802 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.70487314D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.81D-02 7.65D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.58D-03 9.60D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.20D-04 1.53D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.72D-07 1.67D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.06D-09 5.57D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.29D-12 3.15D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.35D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000960278 0.000922045 0.000503853 2 6 0.001473407 0.001991197 0.000121172 3 6 0.000129783 0.000305792 -0.000060795 4 6 -0.000391244 -0.000133348 -0.000175029 5 1 0.000065160 -0.000033829 0.000044393 6 1 -0.000120815 -0.000118552 -0.000020961 7 1 -0.000081014 0.000089736 -0.000072239 8 1 -0.000087932 0.000040521 -0.000071413 9 1 0.000045038 -0.000080332 0.000057432 10 1 0.000210763 0.000218147 0.000140136 11 1 0.000147970 0.000276046 -0.000112701 12 6 0.000676674 0.000958510 0.001144121 13 1 -0.000045886 0.000049292 0.000147729 14 1 0.000127073 0.000126248 0.000167892 15 1 0.000087615 0.000018605 -0.000022629 16 1 0.000044791 0.000046478 0.000093895 17 35 -0.006579974 -0.005660168 -0.000817665 18 17 0.003338312 0.000983612 -0.001067191 ------------------------------------------------------------------- Cartesian Forces: Max 0.006579974 RMS 0.001366557 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: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 5.25653 # 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 0.989713 0.383575 0.808450 2 6 0 1.839797 -0.406829 -0.183516 3 6 0 2.868366 -1.302720 0.506420 4 6 0 3.748044 -2.076414 -0.474236 5 1 0 4.278006 -1.394041 -1.144733 6 1 0 4.495435 -2.678075 0.048327 7 1 0 3.149843 -2.750532 -1.093488 8 1 0 2.351030 -2.004109 1.170454 9 1 0 3.501219 -0.682798 1.151042 10 1 0 2.360369 0.283996 -0.856607 11 1 0 1.177283 -1.014434 -0.808536 12 6 0 0.062349 1.398759 0.168049 13 1 0 -0.309241 1.082330 -0.797959 14 1 0 -0.773645 1.661076 0.805327 15 1 0 0.354131 -0.309969 1.363331 16 1 0 1.627319 0.887138 1.540730 17 35 0 -2.131197 -0.941967 -0.075056 18 17 0 0.906684 3.012841 -0.153490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526885 0.000000 3 C 2.542469 1.528589 0.000000 4 C 3.912188 2.552144 1.527784 0.000000 5 H 4.217549 2.800605 2.172955 1.093645 0.000000 6 H 4.716098 3.502103 2.179176 1.092549 1.766185 7 H 4.255133 2.834998 2.176028 1.093505 1.765062 8 H 2.772232 2.155434 1.095684 2.159138 3.073354 9 H 2.749942 2.148843 1.095602 2.155137 2.525836 10 H 2.158942 1.096032 2.152573 2.764667 2.564402 11 H 2.145753 1.094878 2.161476 2.801494 3.141913 12 C 1.516811 2.557942 3.909758 5.106241 5.224452 13 H 2.180846 2.685796 4.181752 5.152089 5.224510 14 H 2.177487 3.476222 4.705069 6.004314 6.217368 15 H 1.092182 2.146933 2.835706 4.244482 4.781464 16 H 1.093778 2.166223 2.721300 4.164157 4.409267 17 Br 3.503958 4.008357 5.046175 6.000982 6.513560 18 Cl 2.800939 3.544819 4.786202 5.837526 5.636398 6 7 8 9 10 6 H 0.000000 7 H 1.766242 0.000000 8 H 2.512343 2.514097 0.000000 9 H 2.487082 3.071954 1.751905 0.000000 10 H 3.761819 3.144478 3.056876 2.503375 0.000000 11 H 3.809468 2.643147 2.504704 3.057876 1.757249 12 C 6.023882 5.323600 4.221657 4.138234 2.752002 13 H 6.159688 5.171405 4.525240 4.629674 2.787041 14 H 6.867640 6.201737 4.830165 4.887507 3.805315 15 H 4.948491 4.450654 2.625818 3.176198 3.050559 16 H 4.812910 4.742345 3.003360 2.475491 2.578443 17 Br 6.851390 5.674283 4.771771 5.770146 4.721013 18 Cl 6.731002 6.255543 5.385977 4.700123 3.170831 11 12 13 14 15 11 H 0.000000 12 C 2.832013 0.000000 13 H 2.570269 1.082302 0.000000 14 H 3.683616 1.083430 1.766676 0.000000 15 H 2.427109 2.105608 2.655133 2.338432 0.000000 16 H 3.055742 2.143628 3.042668 2.627627 1.756571 17 Br 3.389584 3.217101 2.817780 3.064939 2.940277 18 Cl 4.089162 1.849743 2.370799 2.360107 3.694201 16 17 18 16 H 0.000000 17 Br 4.481387 0.000000 18 Cl 2.812171 4.987522 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9697220 0.6069584 0.3892503 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 532.9267702725 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 532.8991934334 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.989713 0.383575 0.808450 2 C 2 1.9255 1.100 1.839797 -0.406829 -0.183516 3 C 3 1.9255 1.100 2.868366 -1.302720 0.506420 4 C 4 1.9255 1.100 3.748044 -2.076414 -0.474236 5 H 5 1.4430 1.100 4.278006 -1.394041 -1.144733 6 H 6 1.4430 1.100 4.495435 -2.678075 0.048327 7 H 7 1.4430 1.100 3.149843 -2.750532 -1.093488 8 H 8 1.4430 1.100 2.351030 -2.004109 1.170454 9 H 9 1.4430 1.100 3.501219 -0.682798 1.151042 10 H 10 1.4430 1.100 2.360369 0.283996 -0.856607 11 H 11 1.4430 1.100 1.177283 -1.014434 -0.808536 12 C 12 1.9255 1.100 0.062349 1.398759 0.168049 13 H 13 1.4430 1.100 -0.309241 1.082330 -0.797959 14 H 14 1.4430 1.100 -0.773645 1.661076 0.805327 15 H 15 1.4430 1.100 0.354131 -0.309969 1.363331 16 H 16 1.4430 1.100 1.627319 0.887138 1.540730 17 Br 17 2.0945 1.100 -2.131197 -0.941967 -0.075056 18 Cl 18 1.9735 1.100 0.906684 3.012841 -0.153490 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.10D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000313 0.000385 0.000146 Rot= 1.000000 -0.000039 -0.000004 0.000014 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7660812. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 1.49D-15 for 845 507. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 825 419. Error on total polarization charges = 0.03377 SCF Done: E(RB3LYP) = -3231.81835751 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.70264002D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.80D-02 7.64D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.59D-03 9.63D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.20D-04 1.53D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.77D-07 1.67D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.08D-09 5.60D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.30D-12 3.15D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.34D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000914258 0.000878696 0.000499082 2 6 0.001442402 0.001940063 0.000133578 3 6 0.000132552 0.000294429 -0.000057417 4 6 -0.000377339 -0.000120132 -0.000182665 5 1 0.000064674 -0.000031935 0.000043958 6 1 -0.000118783 -0.000116026 -0.000022523 7 1 -0.000078469 0.000090405 -0.000072768 8 1 -0.000084807 0.000038814 -0.000070295 9 1 0.000043994 -0.000079518 0.000056462 10 1 0.000205882 0.000212961 0.000139887 11 1 0.000146883 0.000269456 -0.000110162 12 6 0.000661240 0.000946847 0.001137734 13 1 -0.000047220 0.000049920 0.000147336 14 1 0.000126755 0.000126498 0.000167137 15 1 0.000080985 0.000016073 -0.000025747 16 1 0.000039981 0.000040413 0.000095539 17 35 -0.006433352 -0.005533223 -0.000798901 18 17 0.003280364 0.000976260 -0.001080234 ------------------------------------------------------------------- Cartesian Forces: Max 0.006433352 RMS 0.001337276 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: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 5.34876 # 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 0.992003 0.385778 0.809720 2 6 0 1.843451 -0.401921 -0.183148 3 6 0 2.868707 -1.301980 0.506272 4 6 0 3.747089 -2.076698 -0.474709 5 1 0 4.280016 -1.394912 -1.143450 6 1 0 4.491937 -2.681648 0.047687 7 1 0 3.147417 -2.747835 -1.095772 8 1 0 2.348446 -2.003025 1.168380 9 1 0 3.502619 -0.685148 1.152812 10 1 0 2.366661 0.290543 -0.852461 11 1 0 1.181627 -1.006405 -0.811958 12 6 0 0.064033 1.401171 0.170958 13 1 0 -0.310742 1.083822 -0.793564 14 1 0 -0.769872 1.664943 0.810479 15 1 0 0.356474 -0.309554 1.362537 16 1 0 1.628491 0.888315 1.543693 17 35 0 -2.133675 -0.944099 -0.075364 18 17 0 0.909544 3.013694 -0.154444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526834 0.000000 3 C 2.542170 1.528580 0.000000 4 C 3.912038 2.552199 1.527765 0.000000 5 H 4.218621 2.800903 2.173019 1.093644 0.000000 6 H 4.715860 3.502130 2.179142 1.092548 1.766185 7 H 4.253968 2.834876 2.175942 1.093504 1.765064 8 H 2.770371 2.155269 1.095684 2.159020 3.073324 9 H 2.750961 2.148917 1.095600 2.155226 2.526051 10 H 2.159074 1.096008 2.152751 2.766244 2.566391 11 H 2.145687 1.094904 2.161327 2.800153 3.140197 12 C 1.516631 2.557902 3.909688 5.106599 5.226879 13 H 2.180581 2.687116 4.182168 5.153305 5.228920 14 H 2.177261 3.476878 4.704724 6.004541 6.219479 15 H 1.092241 2.146806 2.833622 4.241997 4.780392 16 H 1.093790 2.166309 2.722456 4.165777 4.411853 17 Br 3.510244 4.015359 5.048783 6.002136 6.517627 18 Cl 2.800421 3.541106 4.785385 5.836636 5.636845 6 7 8 9 10 6 H 0.000000 7 H 1.766242 0.000000 8 H 2.512177 2.513858 0.000000 9 H 2.487180 3.071967 1.751901 0.000000 10 H 3.763108 3.146509 3.056892 2.502698 0.000000 11 H 3.808356 2.641488 2.505286 3.057864 1.757276 12 C 6.024196 5.322228 4.219235 4.140125 2.753721 13 H 6.160535 5.170280 4.522072 4.632425 2.793071 14 H 6.867411 6.200932 4.827628 4.888179 3.806860 15 H 4.945474 4.447231 2.621735 3.175418 3.050768 16 H 4.814767 4.742942 3.003172 2.478089 2.577553 17 Br 6.850763 5.673150 4.770497 5.774364 4.730882 18 Cl 6.731368 6.252151 5.384030 4.702594 3.166381 11 12 13 14 15 11 H 0.000000 12 C 2.830471 0.000000 13 H 2.568377 1.082344 0.000000 14 H 3.684665 1.083494 1.766764 0.000000 15 H 2.427943 2.105222 2.652442 2.339244 0.000000 16 H 3.055935 2.143584 3.043291 2.625434 1.756626 17 Br 3.396716 3.223489 2.819815 3.074374 2.944665 18 Cl 4.082592 1.849597 2.371071 2.360222 3.694739 16 17 18 16 H 0.000000 17 Br 4.486979 0.000000 18 Cl 2.813857 4.993152 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9695154 0.6056907 0.3887308 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 532.6401355857 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 532.6125773134 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.992003 0.385778 0.809720 2 C 2 1.9255 1.100 1.843451 -0.401921 -0.183148 3 C 3 1.9255 1.100 2.868707 -1.301980 0.506272 4 C 4 1.9255 1.100 3.747089 -2.076698 -0.474709 5 H 5 1.4430 1.100 4.280016 -1.394912 -1.143450 6 H 6 1.4430 1.100 4.491937 -2.681648 0.047687 7 H 7 1.4430 1.100 3.147417 -2.747835 -1.095772 8 H 8 1.4430 1.100 2.348446 -2.003025 1.168380 9 H 9 1.4430 1.100 3.502619 -0.685148 1.152812 10 H 10 1.4430 1.100 2.366661 0.290543 -0.852461 11 H 11 1.4430 1.100 1.181627 -1.006405 -0.811958 12 C 12 1.9255 1.100 0.064033 1.401171 0.170958 13 H 13 1.4430 1.100 -0.310742 1.083822 -0.793564 14 H 14 1.4430 1.100 -0.769872 1.664943 0.810479 15 H 15 1.4430 1.100 0.356474 -0.309554 1.362537 16 H 16 1.4430 1.100 1.628491 0.888315 1.543693 17 Br 17 2.0945 1.100 -2.133675 -0.944099 -0.075364 18 Cl 18 1.9735 1.100 0.909544 3.013694 -0.154444 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.10D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000311 0.000384 0.000147 Rot= 1.000000 -0.000039 -0.000004 0.000014 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7660812. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 914 329. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1004 108. Error on total polarization charges = 0.03378 SCF Done: E(RB3LYP) = -3231.81850391 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.70064126D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.80D-02 7.62D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.60D-03 9.66D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.21D-04 1.52D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.83D-07 1.67D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.09D-09 5.63D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.31D-12 3.15D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.33D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000872844 0.000839780 0.000494041 2 6 0.001410875 0.001890274 0.000144275 3 6 0.000133443 0.000283911 -0.000054408 4 6 -0.000364288 -0.000105980 -0.000189392 5 1 0.000064017 -0.000029943 0.000043513 6 1 -0.000116710 -0.000113272 -0.000023952 7 1 -0.000075917 0.000090989 -0.000073138 8 1 -0.000081919 0.000037192 -0.000069220 9 1 0.000042754 -0.000078593 0.000055497 10 1 0.000201067 0.000207810 0.000139465 11 1 0.000145686 0.000263574 -0.000107195 12 6 0.000646580 0.000935291 0.001130737 13 1 -0.000048450 0.000050444 0.000146927 14 1 0.000126665 0.000126997 0.000166680 15 1 0.000075174 0.000014019 -0.000028069 16 1 0.000036000 0.000035158 0.000096462 17 35 -0.006292439 -0.005410528 -0.000781531 18 17 0.003224618 0.000962877 -0.001090691 ------------------------------------------------------------------- Cartesian Forces: Max 0.006292439 RMS 0.001309014 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: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 5.44098 # 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 0.994237 0.387929 0.811003 2 6 0 1.847099 -0.397038 -0.182745 3 6 0 2.869056 -1.301251 0.506128 4 6 0 3.746147 -2.076949 -0.475208 5 1 0 4.282044 -1.395736 -1.142156 6 1 0 4.488432 -2.685208 0.046993 7 1 0 3.145019 -2.745067 -1.098115 8 1 0 2.345895 -2.001969 1.166296 9 1 0 3.504007 -0.687517 1.154591 10 1 0 2.372938 0.297070 -0.848245 11 1 0 1.186015 -0.998396 -0.815364 12 6 0 0.065714 1.403603 0.173910 13 1 0 -0.312316 1.085359 -0.789092 14 1 0 -0.766028 1.668899 0.815721 15 1 0 0.358696 -0.309190 1.361665 16 1 0 1.629577 0.889365 1.546740 17 35 0 -2.136150 -0.946227 -0.075672 18 17 0 0.912414 3.014551 -0.155427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526789 0.000000 3 C 2.541894 1.528576 0.000000 4 C 3.911901 2.552257 1.527749 0.000000 5 H 4.219712 2.801218 2.173087 1.093644 0.000000 6 H 4.715642 3.502162 2.179110 1.092547 1.766184 7 H 4.252794 2.834737 2.175857 1.093503 1.765066 8 H 2.768542 2.155112 1.095684 2.158903 3.073295 9 H 2.752014 2.148997 1.095599 2.155318 2.526255 10 H 2.159207 1.095984 2.152926 2.767820 2.568397 11 H 2.145635 1.094930 2.161178 2.798797 3.138483 12 C 1.516455 2.557898 3.909646 5.106974 5.229318 13 H 2.180320 2.688538 4.182659 5.154595 5.233416 14 H 2.177026 3.477566 4.704411 6.004798 6.221601 15 H 1.092299 2.146687 2.831614 4.239564 4.779369 16 H 1.093802 2.166395 2.723597 4.167393 4.414458 17 Br 3.516460 4.022356 5.051398 6.003298 6.521707 18 Cl 2.799969 3.537418 4.784585 5.835724 5.637258 6 7 8 9 10 6 H 0.000000 7 H 1.766243 0.000000 8 H 2.511996 2.513633 0.000000 9 H 2.487295 3.071981 1.751898 0.000000 10 H 3.764405 3.148514 3.056907 2.502015 0.000000 11 H 3.807224 2.639793 2.505884 3.057852 1.757299 12 C 6.024526 5.320867 4.216867 4.142025 2.755448 13 H 6.161445 5.169219 4.518985 4.635226 2.799194 14 H 6.867208 6.200174 4.825167 4.888838 3.808386 15 H 4.942524 4.443829 2.617752 3.174743 3.050971 16 H 4.816624 4.743513 3.002942 2.480691 2.576694 17 Br 6.850123 5.672033 4.769256 5.778568 4.740731 18 Cl 6.731726 6.248711 5.382127 4.705083 3.161935 11 12 13 14 15 11 H 0.000000 12 C 2.829017 0.000000 13 H 2.566656 1.082386 0.000000 14 H 3.685834 1.083559 1.766861 0.000000 15 H 2.428769 2.104819 2.649676 2.340063 0.000000 16 H 3.056130 2.143541 3.043925 2.623164 1.756680 17 Br 3.403916 3.229892 2.821822 3.083942 2.948900 18 Cl 4.076043 1.849464 2.371345 2.360313 3.695325 16 17 18 16 H 0.000000 17 Br 4.492474 0.000000 18 Cl 2.815690 4.998787 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9693122 0.6044228 0.3882119 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 532.3535069872 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 532.3259674265 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.994237 0.387929 0.811003 2 C 2 1.9255 1.100 1.847099 -0.397038 -0.182745 3 C 3 1.9255 1.100 2.869056 -1.301251 0.506128 4 C 4 1.9255 1.100 3.746147 -2.076949 -0.475208 5 H 5 1.4430 1.100 4.282044 -1.395736 -1.142156 6 H 6 1.4430 1.100 4.488432 -2.685208 0.046993 7 H 7 1.4430 1.100 3.145019 -2.745067 -1.098115 8 H 8 1.4430 1.100 2.345895 -2.001969 1.166296 9 H 9 1.4430 1.100 3.504007 -0.687517 1.154591 10 H 10 1.4430 1.100 2.372938 0.297070 -0.848245 11 H 11 1.4430 1.100 1.186015 -0.998396 -0.815364 12 C 12 1.9255 1.100 0.065714 1.403603 0.173910 13 H 13 1.4430 1.100 -0.312316 1.085359 -0.789092 14 H 14 1.4430 1.100 -0.766028 1.668899 0.815721 15 H 15 1.4430 1.100 0.358696 -0.309190 1.361665 16 H 16 1.4430 1.100 1.629577 0.889365 1.546740 17 Br 17 2.0945 1.100 -2.136150 -0.946227 -0.075672 18 Cl 18 1.9735 1.100 0.912414 3.014551 -0.155427 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.10D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000309 0.000384 0.000149 Rot= 1.000000 -0.000040 -0.000004 0.000014 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7632075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 820 486. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 802. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 962 340. Error on total polarization charges = 0.03378 SCF Done: E(RB3LYP) = -3231.81864734 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.69883860D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.79D-02 7.61D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.61D-03 9.67D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.22D-04 1.52D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.89D-07 1.67D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.11D-09 5.65D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.33D-12 3.15D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.32D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000835644 0.000804830 0.000488901 2 6 0.001379113 0.001842415 0.000153844 3 6 0.000132699 0.000274118 -0.000051836 4 6 -0.000351932 -0.000091124 -0.000195340 5 1 0.000063221 -0.000027876 0.000043057 6 1 -0.000114591 -0.000110325 -0.000025254 7 1 -0.000073356 0.000091481 -0.000073376 8 1 -0.000079297 0.000035647 -0.000068235 9 1 0.000041353 -0.000077631 0.000054569 10 1 0.000196418 0.000202747 0.000138948 11 1 0.000143990 0.000257839 -0.000104255 12 6 0.000632629 0.000924228 0.001124082 13 1 -0.000049696 0.000050925 0.000146621 14 1 0.000126442 0.000126849 0.000165505 15 1 0.000070121 0.000012372 -0.000029822 16 1 0.000032679 0.000030579 0.000096872 17 35 -0.006156850 -0.005292058 -0.000764918 18 17 0.003171412 0.000944984 -0.001099363 ------------------------------------------------------------------- Cartesian Forces: Max 0.006156850 RMS 0.001281790 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: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 5.53321 # 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 0.996422 0.390036 0.812299 2 6 0 1.850737 -0.392182 -0.182310 3 6 0 2.869408 -1.300533 0.505988 4 6 0 3.745219 -2.077165 -0.475732 5 1 0 4.284089 -1.396510 -1.140851 6 1 0 4.484925 -2.688746 0.046246 7 1 0 3.142652 -2.742229 -1.100514 8 1 0 2.343371 -2.000939 1.164198 9 1 0 3.505377 -0.689903 1.156377 10 1 0 2.379197 0.303571 -0.843963 11 1 0 1.190432 -0.990405 -0.818748 12 6 0 0.067395 1.406055 0.176903 13 1 0 -0.313957 1.086938 -0.784547 14 1 0 -0.762122 1.672935 0.821040 15 1 0 0.360811 -0.308866 1.360730 16 1 0 1.630591 0.890304 1.549860 17 35 0 -2.138621 -0.948352 -0.075980 18 17 0 0.915296 3.015408 -0.156437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526750 0.000000 3 C 2.541638 1.528577 0.000000 4 C 3.911775 2.552318 1.527735 0.000000 5 H 4.220816 2.801549 2.173157 1.093643 0.000000 6 H 4.715441 3.502198 2.179081 1.092546 1.766184 7 H 4.251616 2.834584 2.175774 1.093503 1.765068 8 H 2.766742 2.154964 1.095684 2.158786 3.073267 9 H 2.753091 2.149083 1.095597 2.155411 2.526448 10 H 2.159339 1.095960 2.153097 2.769389 2.570415 11 H 2.145594 1.094955 2.161033 2.797435 3.136779 12 C 1.516284 2.557928 3.909629 5.107362 5.231763 13 H 2.180065 2.690052 4.183218 5.155950 5.237985 14 H 2.176783 3.478282 4.704123 6.005080 6.223724 15 H 1.092356 2.146577 2.829672 4.237179 4.778387 16 H 1.093815 2.166482 2.724721 4.168998 4.417068 17 Br 3.522616 4.029343 5.054016 6.004465 6.525795 18 Cl 2.799573 3.533750 4.783797 5.834785 5.637628 6 7 8 9 10 6 H 0.000000 7 H 1.766243 0.000000 8 H 2.511802 2.513420 0.000000 9 H 2.487424 3.071997 1.751894 0.000000 10 H 3.765704 3.150489 3.056920 2.501327 0.000000 11 H 3.806082 2.638075 2.506496 3.057841 1.757319 12 C 6.024868 5.319517 4.214549 4.143927 2.757184 13 H 6.162408 5.168220 4.515969 4.638067 2.805400 14 H 6.867027 6.199459 4.822778 4.889479 3.809892 15 H 4.939637 4.440452 2.613862 3.174152 3.051169 16 H 4.818472 4.744059 3.002678 2.483286 2.575860 17 Br 6.849473 5.670936 4.768043 5.782752 4.750557 18 Cl 6.732065 6.245220 5.380261 4.707583 3.157492 11 12 13 14 15 11 H 0.000000 12 C 2.827641 0.000000 13 H 2.565095 1.082428 0.000000 14 H 3.687106 1.083622 1.766962 0.000000 15 H 2.429587 2.104399 2.646846 2.340893 0.000000 16 H 3.056323 2.143500 3.044566 2.620832 1.756735 17 Br 3.411168 3.236308 2.823804 3.093629 2.953006 18 Cl 4.069508 1.849342 2.371620 2.360387 3.695950 16 17 18 16 H 0.000000 17 Br 4.497885 0.000000 18 Cl 2.817652 5.004425 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9691149 0.6031548 0.3876939 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 532.0671672124 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 532.0396464776 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.996422 0.390036 0.812299 2 C 2 1.9255 1.100 1.850737 -0.392182 -0.182310 3 C 3 1.9255 1.100 2.869408 -1.300533 0.505988 4 C 4 1.9255 1.100 3.745219 -2.077165 -0.475732 5 H 5 1.4430 1.100 4.284089 -1.396510 -1.140851 6 H 6 1.4430 1.100 4.484925 -2.688746 0.046246 7 H 7 1.4430 1.100 3.142652 -2.742229 -1.100514 8 H 8 1.4430 1.100 2.343371 -2.000939 1.164198 9 H 9 1.4430 1.100 3.505377 -0.689903 1.156377 10 H 10 1.4430 1.100 2.379197 0.303571 -0.843963 11 H 11 1.4430 1.100 1.190432 -0.990405 -0.818748 12 C 12 1.9255 1.100 0.067395 1.406055 0.176903 13 H 13 1.4430 1.100 -0.313957 1.086938 -0.784547 14 H 14 1.4430 1.100 -0.762122 1.672935 0.821040 15 H 15 1.4430 1.100 0.360811 -0.308866 1.360730 16 H 16 1.4430 1.100 1.630591 0.890304 1.549860 17 Br 17 2.0945 1.100 -2.138621 -0.948352 -0.075980 18 Cl 18 1.9735 1.100 0.915296 3.015408 -0.156437 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.10D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000308 0.000384 0.000151 Rot= 1.000000 -0.000041 -0.000004 0.000014 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7651227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 736 296. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 993 735. Error on total polarization charges = 0.03378 SCF Done: E(RB3LYP) = -3231.81878788 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.69719669D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.79D-02 7.60D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.61D-03 9.68D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.22D-04 1.51D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.96D-07 1.67D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.12D-09 5.67D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.34D-12 3.15D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.17D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000801989 0.000773508 0.000484182 2 6 0.001346874 0.001796016 0.000162560 3 6 0.000130347 0.000264843 -0.000049697 4 6 -0.000340185 -0.000075713 -0.000200643 5 1 0.000062303 -0.000025745 0.000042586 6 1 -0.000112433 -0.000107214 -0.000026436 7 1 -0.000070780 0.000091877 -0.000073499 8 1 -0.000076888 0.000034144 -0.000067321 9 1 0.000039797 -0.000076625 0.000053664 10 1 0.000191724 0.000197701 0.000138174 11 1 0.000141975 0.000252272 -0.000101166 12 6 0.000619523 0.000913031 0.001116435 13 1 -0.000050546 0.000051289 0.000146148 14 1 0.000125751 0.000126375 0.000163917 15 1 0.000065705 0.000011115 -0.000031035 16 1 0.000029928 0.000026616 0.000096875 17 35 -0.006025353 -0.005177049 -0.000748468 18 17 0.003120267 0.000923559 -0.001106277 ------------------------------------------------------------------- Cartesian Forces: Max 0.006025353 RMS 0.001255356 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: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 5.62544 # 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 0.998565 0.392106 0.813609 2 6 0 1.854360 -0.387350 -0.181842 3 6 0 2.869758 -1.299825 0.505850 4 6 0 3.744302 -2.077342 -0.476280 5 1 0 4.286144 -1.397228 -1.139534 6 1 0 4.481417 -2.692254 0.045448 7 1 0 3.140318 -2.739322 -1.102965 8 1 0 2.340870 -1.999936 1.162086 9 1 0 3.506723 -0.692306 1.158172 10 1 0 2.385432 0.310044 -0.839623 11 1 0 1.194870 -0.982430 -0.822103 12 6 0 0.069076 1.408527 0.179933 13 1 0 -0.315650 1.088555 -0.779933 14 1 0 -0.758165 1.677038 0.826419 15 1 0 0.362835 -0.308572 1.359746 16 1 0 1.631545 0.891145 1.553040 17 35 0 -2.141090 -0.950473 -0.076287 18 17 0 0.918189 3.016261 -0.157472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526715 0.000000 3 C 2.541399 1.528583 0.000000 4 C 3.911657 2.552381 1.527724 0.000000 5 H 4.221926 2.801892 2.173229 1.093642 0.000000 6 H 4.715252 3.502239 2.179053 1.092545 1.766184 7 H 4.250436 2.834419 2.175693 1.093502 1.765069 8 H 2.764974 2.154824 1.095683 2.158670 3.073239 9 H 2.754184 2.149172 1.095595 2.155505 2.526631 10 H 2.159470 1.095934 2.153265 2.770949 2.572437 11 H 2.145563 1.094980 2.160891 2.796075 3.135091 12 C 1.516116 2.557986 3.909631 5.107758 5.234207 13 H 2.179813 2.691645 4.183829 5.157357 5.242608 14 H 2.176538 3.479019 4.703861 6.005382 6.225844 15 H 1.092414 2.146473 2.827788 4.234839 4.777439 16 H 1.093829 2.166567 2.725826 4.170588 4.419672 17 Br 3.528720 4.036319 5.056632 6.005636 6.529886 18 Cl 2.799223 3.530096 4.783014 5.833811 5.637947 6 7 8 9 10 6 H 0.000000 7 H 1.766243 0.000000 8 H 2.511598 2.513218 0.000000 9 H 2.487564 3.072014 1.751891 0.000000 10 H 3.767001 3.152433 3.056931 2.500637 0.000000 11 H 3.804936 2.636346 2.507118 3.057831 1.757338 12 C 6.025218 5.318177 4.212278 4.145825 2.758925 13 H 6.163411 5.167273 4.513016 4.640933 2.811670 14 H 6.866866 6.198785 4.820459 4.890105 3.811374 15 H 4.936805 4.437106 2.610058 3.173628 3.051362 16 H 4.820306 4.744581 3.002388 2.485866 2.575046 17 Br 6.848812 5.669861 4.766855 5.786910 4.760356 18 Cl 6.732378 6.241678 5.378427 4.710085 3.153053 11 12 13 14 15 11 H 0.000000 12 C 2.826334 0.000000 13 H 2.563675 1.082469 0.000000 14 H 3.688461 1.083683 1.767060 0.000000 15 H 2.430398 2.103968 2.643962 2.341736 0.000000 16 H 3.056514 2.143459 3.045210 2.618458 1.756789 17 Br 3.418463 3.242739 2.825771 3.103413 2.957003 18 Cl 4.062981 1.849228 2.371891 2.360450 3.696605 16 17 18 16 H 0.000000 17 Br 4.503225 0.000000 18 Cl 2.819725 5.010065 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9689253 0.6018867 0.3871772 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 531.7813298561 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 531.7538280346 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.998565 0.392106 0.813609 2 C 2 1.9255 1.100 1.854360 -0.387350 -0.181842 3 C 3 1.9255 1.100 2.869758 -1.299825 0.505850 4 C 4 1.9255 1.100 3.744302 -2.077342 -0.476280 5 H 5 1.4430 1.100 4.286144 -1.397228 -1.139534 6 H 6 1.4430 1.100 4.481417 -2.692254 0.045448 7 H 7 1.4430 1.100 3.140318 -2.739322 -1.102965 8 H 8 1.4430 1.100 2.340870 -1.999936 1.162086 9 H 9 1.4430 1.100 3.506723 -0.692306 1.158172 10 H 10 1.4430 1.100 2.385432 0.310044 -0.839623 11 H 11 1.4430 1.100 1.194870 -0.982430 -0.822103 12 C 12 1.9255 1.100 0.069076 1.408527 0.179933 13 H 13 1.4430 1.100 -0.315650 1.088555 -0.779933 14 H 14 1.4430 1.100 -0.758165 1.677038 0.826419 15 H 15 1.4430 1.100 0.362835 -0.308572 1.359746 16 H 16 1.4430 1.100 1.631545 0.891145 1.553040 17 Br 17 2.0945 1.100 -2.141090 -0.950473 -0.076287 18 Cl 18 1.9735 1.100 0.918189 3.016261 -0.157472 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.10D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000306 0.000384 0.000153 Rot= 1.000000 -0.000042 -0.000005 0.000014 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7670403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 962 199. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1190 154. Error on total polarization charges = 0.03378 SCF Done: E(RB3LYP) = -3231.81892560 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.69568553D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.78D-02 7.58D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.62D-03 9.68D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.23D-04 1.51D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.01D-07 1.67D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.14D-09 5.67D-06. 42 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.35D-12 3.15D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.16D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 306 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000771299 0.000745503 0.000480034 2 6 0.001314158 0.001750937 0.000170784 3 6 0.000126672 0.000256057 -0.000047925 4 6 -0.000328983 -0.000059876 -0.000205414 5 1 0.000061286 -0.000023567 0.000042104 6 1 -0.000110237 -0.000103961 -0.000027511 7 1 -0.000068195 0.000092184 -0.000073525 8 1 -0.000074672 0.000032679 -0.000066479 9 1 0.000038123 -0.000075602 0.000052787 10 1 0.000186988 0.000192671 0.000137184 11 1 0.000139828 0.000246934 -0.000098038 12 6 0.000607094 0.000901338 0.001106950 13 1 -0.000050840 0.000051621 0.000145361 14 1 0.000124534 0.000125394 0.000161929 15 1 0.000061829 0.000010159 -0.000031768 16 1 0.000027644 0.000023240 0.000096538 17 35 -0.005897182 -0.005065124 -0.000731714 18 17 0.003070653 0.000899415 -0.001111299 ------------------------------------------------------------------- Cartesian Forces: Max 0.005897182 RMS 0.001229556 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: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 5.71767 # 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 1.000670 0.394144 0.814936 2 6 0 1.857967 -0.382542 -0.181343 3 6 0 2.870104 -1.299127 0.505714 4 6 0 3.743397 -2.077479 -0.476853 5 1 0 4.288207 -1.397888 -1.138208 6 1 0 4.477911 -2.695727 0.044600 7 1 0 3.138021 -2.736347 -1.105469 8 1 0 2.338389 -1.998960 1.159956 9 1 0 3.508040 -0.694725 1.159976 10 1 0 2.391642 0.316487 -0.835228 11 1 0 1.199321 -0.974468 -0.825427 12 6 0 0.070757 1.411015 0.182997 13 1 0 -0.317381 1.090210 -0.775262 14 1 0 -0.754170 1.681195 0.831840 15 1 0 0.364779 -0.308300 1.358726 16 1 0 1.632451 0.891901 1.556273 17 35 0 -2.143556 -0.952591 -0.076594 18 17 0 0.921095 3.017107 -0.158533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526686 0.000000 3 C 2.541174 1.528593 0.000000 4 C 3.911546 2.552447 1.527714 0.000000 5 H 4.223037 2.802246 2.173303 1.093641 0.000000 6 H 4.715073 3.502282 2.179027 1.092544 1.766184 7 H 4.249258 2.834245 2.175613 1.093502 1.765071 8 H 2.763236 2.154691 1.095683 2.158555 3.073212 9 H 2.755284 2.149264 1.095592 2.155600 2.526806 10 H 2.159600 1.095908 2.153429 2.772498 2.574458 11 H 2.145542 1.095004 2.160754 2.794720 3.133422 12 C 1.515952 2.558068 3.909650 5.108158 5.236640 13 H 2.179563 2.693302 4.184482 5.158800 5.247266 14 H 2.176293 3.479772 4.703620 6.005699 6.227954 15 H 1.092471 2.146377 2.825955 4.232541 4.776522 16 H 1.093842 2.166650 2.726915 4.172159 4.422262 17 Br 3.534780 4.043280 5.059245 6.006812 6.533979 18 Cl 2.798912 3.526452 4.782231 5.832798 5.638208 6 7 8 9 10 6 H 0.000000 7 H 1.766243 0.000000 8 H 2.511386 2.513026 0.000000 9 H 2.487714 3.072031 1.751888 0.000000 10 H 3.768295 3.154347 3.056941 2.499946 0.000000 11 H 3.803791 2.634616 2.507749 3.057820 1.757352 12 C 6.025569 5.316848 4.210051 4.147715 2.760667 13 H 6.164439 5.166369 4.510116 4.643811 2.817986 14 H 6.866722 6.198145 4.818207 4.890716 3.812831 15 H 4.934023 4.433795 2.606333 3.173155 3.051551 16 H 4.822123 4.745081 3.002081 2.488427 2.574247 17 Br 6.848140 5.668811 4.765686 5.791039 4.770126 18 Cl 6.732657 6.238084 5.376622 4.712584 3.148615 11 12 13 14 15 11 H 0.000000 12 C 2.825085 0.000000 13 H 2.562380 1.082510 0.000000 14 H 3.689879 1.083743 1.767152 0.000000 15 H 2.431206 2.103528 2.641037 2.342594 0.000000 16 H 3.056702 2.143421 3.045854 2.616056 1.756844 17 Br 3.425793 3.249185 2.827735 3.113273 2.960911 18 Cl 4.056455 1.849121 2.372153 2.360511 3.697282 16 17 18 16 H 0.000000 17 Br 4.508507 0.000000 18 Cl 2.821894 5.015705 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9687452 0.6006185 0.3866620 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 531.4961736570 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 531.4686908119 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.000670 0.394144 0.814936 2 C 2 1.9255 1.100 1.857967 -0.382542 -0.181343 3 C 3 1.9255 1.100 2.870104 -1.299127 0.505714 4 C 4 1.9255 1.100 3.743397 -2.077479 -0.476853 5 H 5 1.4430 1.100 4.288207 -1.397888 -1.138208 6 H 6 1.4430 1.100 4.477911 -2.695727 0.044600 7 H 7 1.4430 1.100 3.138021 -2.736347 -1.105469 8 H 8 1.4430 1.100 2.338389 -1.998960 1.159956 9 H 9 1.4430 1.100 3.508040 -0.694725 1.159976 10 H 10 1.4430 1.100 2.391642 0.316487 -0.835228 11 H 11 1.4430 1.100 1.199321 -0.974468 -0.825427 12 C 12 1.9255 1.100 0.070757 1.411015 0.182997 13 H 13 1.4430 1.100 -0.317381 1.090210 -0.775262 14 H 14 1.4430 1.100 -0.754170 1.681195 0.831840 15 H 15 1.4430 1.100 0.364779 -0.308300 1.358726 16 H 16 1.4430 1.100 1.632451 0.891901 1.556273 17 Br 17 2.0945 1.100 -2.143556 -0.952591 -0.076594 18 Cl 18 1.9735 1.100 0.921095 3.017107 -0.158533 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.10D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000305 0.000385 0.000155 Rot= 1.000000 -0.000042 -0.000005 0.000014 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7680000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 934 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1190 154. Error on total polarization charges = 0.03378 SCF Done: E(RB3LYP) = -3231.81906054 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.69427976D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.77D-02 7.57D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.63D-03 9.67D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.24D-04 1.51D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.06D-07 1.67D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.15D-09 5.68D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.36D-12 3.14D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.20D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000743020 0.000720228 0.000476242 2 6 0.001281431 0.001707290 0.000178661 3 6 0.000121935 0.000247668 -0.000046407 4 6 -0.000318250 -0.000043724 -0.000209733 5 1 0.000060183 -0.000021350 0.000041610 6 1 -0.000108005 -0.000100596 -0.000028496 7 1 -0.000065614 0.000092412 -0.000073467 8 1 -0.000072628 0.000031240 -0.000065702 9 1 0.000036360 -0.000074585 0.000051950 10 1 0.000182285 0.000187712 0.000136082 11 1 0.000137889 0.000241952 -0.000094927 12 6 0.000595265 0.000888949 0.001095301 13 1 -0.000050591 0.000051707 0.000144158 14 1 0.000123124 0.000124215 0.000159477 15 1 0.000058398 0.000009462 -0.000032104 16 1 0.000025717 0.000020385 0.000095917 17 35 -0.005772544 -0.004956235 -0.000714416 18 17 0.003022026 0.000873270 -0.001114147 ------------------------------------------------------------------- Cartesian Forces: Max 0.005772544 RMS 0.001204366 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: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 5.80990 # 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 1.002741 0.396155 0.816278 2 6 0 1.861557 -0.377756 -0.180811 3 6 0 2.870443 -1.298437 0.505578 4 6 0 3.742504 -2.077573 -0.477449 5 1 0 4.290275 -1.398485 -1.136871 6 1 0 4.474408 -2.699157 0.043703 7 1 0 3.135761 -2.733306 -1.108022 8 1 0 2.335922 -1.998012 1.157806 9 1 0 3.509324 -0.697161 1.161791 10 1 0 2.397826 0.322899 -0.830777 11 1 0 1.203789 -0.966512 -0.828722 12 6 0 0.072441 1.413519 0.186088 13 1 0 -0.319132 1.091896 -0.770544 14 1 0 -0.750146 1.685397 0.837286 15 1 0 0.366653 -0.308043 1.357679 16 1 0 1.633317 0.892585 1.559549 17 35 0 -2.146019 -0.954706 -0.076899 18 17 0 0.924014 3.017945 -0.159617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526660 0.000000 3 C 2.540962 1.528606 0.000000 4 C 3.911439 2.552514 1.527706 0.000000 5 H 4.224145 2.802607 2.173378 1.093641 0.000000 6 H 4.714902 3.502328 2.179002 1.092544 1.766185 7 H 4.248086 2.834066 2.175534 1.093501 1.765072 8 H 2.761530 2.154565 1.095682 2.158440 3.073186 9 H 2.756388 2.149357 1.095590 2.155694 2.526972 10 H 2.159727 1.095882 2.153589 2.774034 2.576474 11 H 2.145532 1.095025 2.160617 2.793370 3.131764 12 C 1.515792 2.558167 3.909680 5.108557 5.239056 13 H 2.179314 2.695008 4.185161 5.160264 5.251936 14 H 2.176052 3.480534 4.703399 6.006028 6.230046 15 H 1.092528 2.146288 2.824168 4.230284 4.775631 16 H 1.093856 2.166729 2.727988 4.173712 4.424829 17 Br 3.540802 4.050227 5.061850 6.007992 6.538070 18 Cl 2.798634 3.522814 4.781446 5.831740 5.638403 6 7 8 9 10 6 H 0.000000 7 H 1.766243 0.000000 8 H 2.511166 2.512843 0.000000 9 H 2.487870 3.072050 1.751885 0.000000 10 H 3.769580 3.156233 3.056947 2.499256 0.000000 11 H 3.802648 2.632885 2.508388 3.057807 1.757359 12 C 6.025918 5.315525 4.207864 4.149594 2.762405 13 H 6.165478 5.165497 4.507259 4.646690 2.824331 14 H 6.866590 6.197535 4.816021 4.891316 3.814258 15 H 4.931289 4.430525 2.602685 3.172723 3.051736 16 H 4.823920 4.745563 3.001767 2.490965 2.573457 17 Br 6.847460 5.667790 4.764534 5.795135 4.779868 18 Cl 6.732896 6.234435 5.374841 4.715078 3.144177 11 12 13 14 15 11 H 0.000000 12 C 2.823887 0.000000 13 H 2.561195 1.082551 0.000000 14 H 3.691351 1.083802 1.767239 0.000000 15 H 2.432021 2.103083 2.638080 2.343470 0.000000 16 H 3.056890 2.143385 3.046493 2.613639 1.756900 17 Br 3.433161 3.255644 2.829707 3.123194 2.964744 18 Cl 4.049922 1.849019 2.372405 2.360574 3.697976 16 17 18 16 H 0.000000 17 Br 4.513738 0.000000 18 Cl 2.824145 5.021344 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9685763 0.5993503 0.3861485 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 531.2118591435 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 531.1843953177 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.002741 0.396155 0.816278 2 C 2 1.9255 1.100 1.861557 -0.377756 -0.180811 3 C 3 1.9255 1.100 2.870443 -1.298437 0.505578 4 C 4 1.9255 1.100 3.742504 -2.077573 -0.477449 5 H 5 1.4430 1.100 4.290275 -1.398485 -1.136871 6 H 6 1.4430 1.100 4.474408 -2.699157 0.043703 7 H 7 1.4430 1.100 3.135761 -2.733306 -1.108022 8 H 8 1.4430 1.100 2.335922 -1.998012 1.157806 9 H 9 1.4430 1.100 3.509324 -0.697161 1.161791 10 H 10 1.4430 1.100 2.397826 0.322899 -0.830777 11 H 11 1.4430 1.100 1.203789 -0.966512 -0.828722 12 C 12 1.9255 1.100 0.072441 1.413519 0.186088 13 H 13 1.4430 1.100 -0.319132 1.091896 -0.770544 14 H 14 1.4430 1.100 -0.750146 1.685397 0.837286 15 H 15 1.4430 1.100 0.366653 -0.308043 1.357679 16 H 16 1.4430 1.100 1.633317 0.892585 1.559549 17 Br 17 2.0945 1.100 -2.146019 -0.954706 -0.076899 18 Cl 18 1.9735 1.100 0.924014 3.017945 -0.159617 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.10D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000303 0.000386 0.000156 Rot= 1.000000 -0.000042 -0.000005 0.000014 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7718448. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 858 601. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 441. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 904 701. Error on total polarization charges = 0.03378 SCF Done: E(RB3LYP) = -3231.81919277 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.69295894D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.76D-02 7.55D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.64D-03 9.65D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.24D-04 1.50D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.10D-07 1.67D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.16D-09 5.69D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.36D-12 3.14D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.17D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000716702 0.000697113 0.000472573 2 6 0.001249803 0.001665636 0.000186383 3 6 0.000116512 0.000239581 -0.000044915 4 6 -0.000307897 -0.000027348 -0.000213640 5 1 0.000059010 -0.000019098 0.000041106 6 1 -0.000105739 -0.000097159 -0.000029416 7 1 -0.000063045 0.000092572 -0.000073334 8 1 -0.000070760 0.000029824 -0.000065008 9 1 0.000034551 -0.000073623 0.000051194 10 1 0.000177787 0.000182945 0.000135044 11 1 0.000136036 0.000237299 -0.000092104 12 6 0.000584204 0.000875825 0.001081323 13 1 -0.000049917 0.000051637 0.000142596 14 1 0.000121509 0.000123296 0.000156929 15 1 0.000055344 0.000009003 -0.000032134 16 1 0.000024047 0.000017963 0.000095079 17 35 -0.005652307 -0.004851218 -0.000696801 18 17 0.002974161 0.000845755 -0.001114874 ------------------------------------------------------------------- Cartesian Forces: Max 0.005652307 RMS 0.001179950 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: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 5.90212 # 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 1.004780 0.398143 0.817637 2 6 0 1.865131 -0.372990 -0.180247 3 6 0 2.870772 -1.297758 0.505445 4 6 0 3.741621 -2.077621 -0.478068 5 1 0 4.292343 -1.399016 -1.135525 6 1 0 4.470913 -2.702539 0.042758 7 1 0 3.133543 -2.730199 -1.110623 8 1 0 2.333466 -1.997094 1.155635 9 1 0 3.510571 -0.699615 1.163619 10 1 0 2.403987 0.329284 -0.826269 11 1 0 1.208277 -0.958557 -0.831993 12 6 0 0.074128 1.416036 0.189200 13 1 0 -0.320897 1.093612 -0.765788 14 1 0 -0.746093 1.689650 0.842748 15 1 0 0.368463 -0.307794 1.356614 16 1 0 1.634147 0.893207 1.562862 17 35 0 -2.148481 -0.956818 -0.077203 18 17 0 0.926946 3.018772 -0.160723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526638 0.000000 3 C 2.540761 1.528621 0.000000 4 C 3.911337 2.552582 1.527699 0.000000 5 H 4.225245 2.802971 2.173454 1.093640 0.000000 6 H 4.714737 3.502374 2.178977 1.092543 1.766185 7 H 4.246922 2.833885 2.175457 1.093501 1.765074 8 H 2.759857 2.154445 1.095681 2.158326 3.073160 9 H 2.757493 2.149450 1.095587 2.155788 2.527132 10 H 2.159850 1.095856 2.153744 2.775554 2.578478 11 H 2.145536 1.095043 2.160483 2.792024 3.130112 12 C 1.515636 2.558279 3.909718 5.108951 5.241445 13 H 2.179067 2.696757 4.185861 5.161739 5.256604 14 H 2.175816 3.481306 4.703200 6.006368 6.232115 15 H 1.092584 2.146207 2.822422 4.228065 4.774762 16 H 1.093870 2.166804 2.729047 4.175244 4.427368 17 Br 3.546789 4.057161 5.064446 6.009176 6.542156 18 Cl 2.798382 3.519179 4.780655 5.830636 5.638527 6 7 8 9 10 6 H 0.000000 7 H 1.766242 0.000000 8 H 2.510941 2.512667 0.000000 9 H 2.488030 3.072068 1.751883 0.000000 10 H 3.770854 3.158092 3.056952 2.498563 0.000000 11 H 3.801507 2.631160 2.509039 3.057790 1.757353 12 C 6.026260 5.314209 4.205717 4.151459 2.764136 13 H 6.166519 5.164649 4.504440 4.649562 2.830698 14 H 6.866473 6.196959 4.813903 4.891905 3.815654 15 H 4.928602 4.427298 2.599109 3.172320 3.051918 16 H 4.825697 4.746028 3.001453 2.493481 2.572666 17 Br 6.846773 5.666799 4.763393 5.799195 4.789585 18 Cl 6.733090 6.230734 5.373082 4.717563 3.139737 11 12 13 14 15 11 H 0.000000 12 C 2.822732 0.000000 13 H 2.560108 1.082591 0.000000 14 H 3.692874 1.083860 1.767326 0.000000 15 H 2.432854 2.102635 2.635099 2.344371 0.000000 16 H 3.057078 2.143351 3.047125 2.611212 1.756956 17 Br 3.440572 3.262116 2.831692 3.133177 2.968513 18 Cl 4.043376 1.848920 2.372647 2.360630 3.698682 16 17 18 16 H 0.000000 17 Br 4.518925 0.000000 18 Cl 2.826465 5.026981 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9684197 0.5980821 0.3856370 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 530.9285128770 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 530.9010681025 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.004780 0.398143 0.817637 2 C 2 1.9255 1.100 1.865131 -0.372990 -0.180247 3 C 3 1.9255 1.100 2.870772 -1.297758 0.505445 4 C 4 1.9255 1.100 3.741621 -2.077621 -0.478068 5 H 5 1.4430 1.100 4.292343 -1.399016 -1.135525 6 H 6 1.4430 1.100 4.470913 -2.702539 0.042758 7 H 7 1.4430 1.100 3.133543 -2.730199 -1.110623 8 H 8 1.4430 1.100 2.333466 -1.997094 1.155635 9 H 9 1.4430 1.100 3.510571 -0.699615 1.163619 10 H 10 1.4430 1.100 2.403987 0.329284 -0.826269 11 H 11 1.4430 1.100 1.208277 -0.958557 -0.831993 12 C 12 1.9255 1.100 0.074128 1.416036 0.189200 13 H 13 1.4430 1.100 -0.320897 1.093612 -0.765788 14 H 14 1.4430 1.100 -0.746093 1.689650 0.842748 15 H 15 1.4430 1.100 0.368463 -0.307794 1.356614 16 H 16 1.4430 1.100 1.634147 0.893207 1.562862 17 Br 17 2.0945 1.100 -2.148481 -0.956818 -0.077203 18 Cl 18 1.9735 1.100 0.926946 3.018772 -0.160723 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000302 0.000387 0.000157 Rot= 1.000000 -0.000043 -0.000006 0.000014 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7699212. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 738 297. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 997 737. Error on total polarization charges = 0.03378 SCF Done: E(RB3LYP) = -3231.81932238 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.69169789D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.76D-02 7.54D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.65D-03 9.62D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.25D-04 1.50D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.12D-07 1.67D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.16D-09 5.70D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.36D-12 3.13D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.14D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000692023 0.000675962 0.000468844 2 6 0.001219758 0.001626403 0.000193817 3 6 0.000110545 0.000231689 -0.000043388 4 6 -0.000297829 -0.000010859 -0.000217165 5 1 0.000057788 -0.000016819 0.000040600 6 1 -0.000103440 -0.000093683 -0.000030282 7 1 -0.000060500 0.000092679 -0.000073140 8 1 -0.000069078 0.000028421 -0.000064415 9 1 0.000032708 -0.000072750 0.000050543 10 1 0.000173590 0.000178445 0.000134171 11 1 0.000134245 0.000233078 -0.000089670 12 6 0.000573613 0.000863093 0.001066300 13 1 -0.000049187 0.000051479 0.000140908 14 1 0.000120078 0.000122450 0.000154318 15 1 0.000052573 0.000008684 -0.000031987 16 1 0.000022550 0.000015884 0.000094098 17 35 -0.005536999 -0.004751860 -0.000679466 18 17 0.002927561 0.000817704 -0.001114083 ------------------------------------------------------------------- Cartesian Forces: Max 0.005536999 RMS 0.001156587 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: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 5.99435 # 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 1.006789 0.400110 0.819011 2 6 0 1.868689 -0.368242 -0.179650 3 6 0 2.871089 -1.297088 0.505313 4 6 0 3.740750 -2.077621 -0.478710 5 1 0 4.294409 -1.399478 -1.134171 6 1 0 4.467429 -2.705866 0.041765 7 1 0 3.131369 -2.727029 -1.113269 8 1 0 2.331018 -1.996208 1.153440 9 1 0 3.511778 -0.702089 1.165464 10 1 0 2.410132 0.335644 -0.821698 11 1 0 1.212787 -0.950592 -0.835250 12 6 0 0.075818 1.418565 0.192327 13 1 0 -0.322672 1.095355 -0.760999 14 1 0 -0.742011 1.693951 0.848221 15 1 0 0.370215 -0.307550 1.355534 16 1 0 1.634943 0.893773 1.566205 17 35 0 -2.150941 -0.958929 -0.077505 18 17 0 0.929889 3.019586 -0.161849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526618 0.000000 3 C 2.540571 1.528637 0.000000 4 C 3.911237 2.552650 1.527692 0.000000 5 H 4.226332 2.803332 2.173530 1.093639 0.000000 6 H 4.714576 3.502422 2.178953 1.092542 1.766185 7 H 4.245768 2.833704 2.175382 1.093500 1.765076 8 H 2.758217 2.154332 1.095680 2.158214 3.073134 9 H 2.758594 2.149541 1.095585 2.155881 2.527287 10 H 2.159966 1.095829 2.153893 2.777056 2.580463 11 H 2.145556 1.095057 2.160355 2.790684 3.128458 12 C 1.515483 2.558404 3.909765 5.109337 5.243802 13 H 2.178822 2.698546 4.186579 5.163223 5.261263 14 H 2.175586 3.482085 4.703019 6.006716 6.234156 15 H 1.092641 2.146136 2.820714 4.225885 4.773912 16 H 1.093883 2.166871 2.730095 4.176755 4.429874 17 Br 3.552743 4.064083 5.067031 6.010362 6.546232 18 Cl 2.798152 3.515544 4.779857 5.829482 5.638575 6 7 8 9 10 6 H 0.000000 7 H 1.766242 0.000000 8 H 2.510715 2.512495 0.000000 9 H 2.488190 3.072087 1.751880 0.000000 10 H 3.772112 3.159931 3.056953 2.497864 0.000000 11 H 3.800374 2.629445 2.509710 3.057772 1.757334 12 C 6.026595 5.312901 4.203609 4.153310 2.765860 13 H 6.167559 5.163828 4.501656 4.652427 2.837087 14 H 6.866369 6.196416 4.811853 4.892481 3.817018 15 H 4.925959 4.424120 2.595603 3.171940 3.052097 16 H 4.827452 4.746481 3.001147 2.495972 2.571868 17 Br 6.846082 5.665843 4.762260 5.803216 4.799284 18 Cl 6.733235 6.226982 5.371344 4.720040 3.135293 11 12 13 14 15 11 H 0.000000 12 C 2.821615 0.000000 13 H 2.559111 1.082631 0.000000 14 H 3.694443 1.083918 1.767413 0.000000 15 H 2.433714 2.102187 2.632100 2.345297 0.000000 16 H 3.057268 2.143319 3.047749 2.608773 1.757014 17 Br 3.448030 3.268599 2.833692 3.143218 2.972225 18 Cl 4.036807 1.848823 2.372879 2.360677 3.699394 16 17 18 16 H 0.000000 17 Br 4.524070 0.000000 18 Cl 2.828843 5.032614 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9682762 0.5968140 0.3851275 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 530.6462699716 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 530.6188442691 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.006789 0.400110 0.819011 2 C 2 1.9255 1.100 1.868689 -0.368242 -0.179650 3 C 3 1.9255 1.100 2.871089 -1.297088 0.505313 4 C 4 1.9255 1.100 3.740750 -2.077621 -0.478710 5 H 5 1.4430 1.100 4.294409 -1.399478 -1.134171 6 H 6 1.4430 1.100 4.467429 -2.705866 0.041765 7 H 7 1.4430 1.100 3.131369 -2.727029 -1.113269 8 H 8 1.4430 1.100 2.331018 -1.996208 1.153440 9 H 9 1.4430 1.100 3.511778 -0.702089 1.165464 10 H 10 1.4430 1.100 2.410132 0.335644 -0.821698 11 H 11 1.4430 1.100 1.212787 -0.950592 -0.835250 12 C 12 1.9255 1.100 0.075818 1.418565 0.192327 13 H 13 1.4430 1.100 -0.322672 1.095355 -0.760999 14 H 14 1.4430 1.100 -0.742011 1.693951 0.848221 15 H 15 1.4430 1.100 0.370215 -0.307550 1.355534 16 H 16 1.4430 1.100 1.634943 0.893773 1.566205 17 Br 17 2.0945 1.100 -2.150941 -0.958929 -0.077505 18 Cl 18 1.9735 1.100 0.929889 3.019586 -0.161849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000302 0.000388 0.000157 Rot= 1.000000 -0.000043 -0.000006 0.000014 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7728075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 740 297. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 1.18D-15 for 1538 46. Error on total polarization charges = 0.03378 SCF Done: E(RB3LYP) = -3231.81944950 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.69047192D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.75D-02 7.52D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.66D-03 9.58D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.26D-04 1.49D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.14D-07 1.67D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.17D-09 5.72D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.37D-12 3.12D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.10D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000668845 0.000656556 0.000464861 2 6 0.001191750 0.001590066 0.000200779 3 6 0.000104034 0.000223939 -0.000041919 4 6 -0.000287989 0.000005645 -0.000220334 5 1 0.000056542 -0.000014518 0.000040105 6 1 -0.000101117 -0.000090195 -0.000031093 7 1 -0.000057980 0.000092747 -0.000072906 8 1 -0.000067611 0.000027026 -0.000063954 9 1 0.000030826 -0.000071999 0.000050016 10 1 0.000169786 0.000174283 0.000133539 11 1 0.000133095 0.000229158 -0.000087892 12 6 0.000563507 0.000850697 0.001050782 13 1 -0.000048526 0.000051236 0.000139063 14 1 0.000118749 0.000121063 0.000151440 15 1 0.000050036 0.000008456 -0.000031777 16 1 0.000021173 0.000014061 0.000093042 17 35 -0.005427473 -0.004657918 -0.000661608 18 17 0.002882355 0.000789697 -0.001112144 ------------------------------------------------------------------- Cartesian Forces: Max 0.005427473 RMS 0.001134366 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: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 6.08658 # 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 1.008768 0.402057 0.820398 2 6 0 1.872235 -0.363510 -0.179022 3 6 0 2.871391 -1.296429 0.505183 4 6 0 3.739892 -2.077573 -0.479372 5 1 0 4.296469 -1.399866 -1.132808 6 1 0 4.463962 -2.709132 0.040725 7 1 0 3.129242 -2.723797 -1.115957 8 1 0 2.328571 -1.995355 1.151217 9 1 0 3.512941 -0.704586 1.167328 10 1 0 2.416266 0.341985 -0.817058 11 1 0 1.217331 -0.942614 -0.838503 12 6 0 0.077511 1.421104 0.195465 13 1 0 -0.324454 1.097123 -0.756184 14 1 0 -0.737904 1.698287 0.853697 15 1 0 0.371913 -0.307309 1.354441 16 1 0 1.635709 0.894289 1.569574 17 35 0 -2.153398 -0.961037 -0.077804 18 17 0 0.932842 3.020387 -0.162994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526601 0.000000 3 C 2.540390 1.528655 0.000000 4 C 3.911139 2.552717 1.527687 0.000000 5 H 4.227401 2.803685 2.173606 1.093638 0.000000 6 H 4.714420 3.502468 2.178929 1.092541 1.766186 7 H 4.244626 2.833526 2.175308 1.093499 1.765077 8 H 2.756611 2.154227 1.095678 2.158103 3.073109 9 H 2.759692 2.149629 1.095582 2.155973 2.527441 10 H 2.160076 1.095803 2.154034 2.778538 2.582422 11 H 2.145599 1.095069 2.160230 2.789340 3.126785 12 C 1.515334 2.558539 3.909818 5.109714 5.246121 13 H 2.178580 2.700372 4.187310 5.164710 5.265903 14 H 2.175358 3.482864 4.702850 6.007066 6.236158 15 H 1.092697 2.146074 2.819040 4.223741 4.773074 16 H 1.093897 2.166931 2.731132 4.178244 4.432342 17 Br 3.558664 4.070996 5.069603 6.011554 6.550297 18 Cl 2.797942 3.511905 4.779052 5.828278 5.638543 6 7 8 9 10 6 H 0.000000 7 H 1.766241 0.000000 8 H 2.510491 2.512326 0.000000 9 H 2.488349 3.072105 1.751878 0.000000 10 H 3.773349 3.161755 3.056952 2.497157 0.000000 11 H 3.799242 2.627736 2.510399 3.057751 1.757299 12 C 6.026918 5.311600 4.201538 4.155147 2.767576 13 H 6.168596 5.163031 4.498904 4.655282 2.843499 14 H 6.866271 6.195901 4.809862 4.893040 3.818347 15 H 4.923359 4.420989 2.592162 3.171576 3.052274 16 H 4.829186 4.746922 3.000853 2.498440 2.571055 17 Br 6.845388 5.664925 4.761129 5.807195 4.808970 18 Cl 6.733328 6.223180 5.369625 4.722509 3.130845 11 12 13 14 15 11 H 0.000000 12 C 2.820539 0.000000 13 H 2.558204 1.082671 0.000000 14 H 3.696058 1.083975 1.767500 0.000000 15 H 2.434615 2.101740 2.629087 2.346243 0.000000 16 H 3.057464 2.143289 3.048365 2.606325 1.757071 17 Br 3.455549 3.275092 2.835711 3.153304 2.975884 18 Cl 4.030214 1.848727 2.373102 2.360720 3.700110 16 17 18 16 H 0.000000 17 Br 4.529174 0.000000 18 Cl 2.831273 5.038241 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9681468 0.5955461 0.3846201 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 530.3652303675 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 530.3378237456 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.008768 0.402057 0.820398 2 C 2 1.9255 1.100 1.872235 -0.363510 -0.179022 3 C 3 1.9255 1.100 2.871391 -1.296429 0.505183 4 C 4 1.9255 1.100 3.739892 -2.077573 -0.479372 5 H 5 1.4430 1.100 4.296469 -1.399866 -1.132808 6 H 6 1.4430 1.100 4.463962 -2.709132 0.040725 7 H 7 1.4430 1.100 3.129242 -2.723797 -1.115957 8 H 8 1.4430 1.100 2.328571 -1.995355 1.151217 9 H 9 1.4430 1.100 3.512941 -0.704586 1.167328 10 H 10 1.4430 1.100 2.416266 0.341985 -0.817058 11 H 11 1.4430 1.100 1.217331 -0.942614 -0.838503 12 C 12 1.9255 1.100 0.077511 1.421104 0.195465 13 H 13 1.4430 1.100 -0.324454 1.097123 -0.756184 14 H 14 1.4430 1.100 -0.737904 1.698287 0.853697 15 H 15 1.4430 1.100 0.371913 -0.307309 1.354441 16 H 16 1.4430 1.100 1.635709 0.894289 1.569574 17 Br 17 2.0945 1.100 -2.153398 -0.961037 -0.077804 18 Cl 18 1.9735 1.100 0.932842 3.020387 -0.162994 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000301 0.000389 0.000158 Rot= 1.000000 -0.000043 -0.000006 0.000013 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7795632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1479. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 443 150. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1442. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1005 743. Error on total polarization charges = 0.03378 SCF Done: E(RB3LYP) = -3231.81957423 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.68926407D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.74D-02 7.51D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.66D-03 9.54D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.26D-04 1.49D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.15D-07 1.68D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.17D-09 5.75D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.37D-12 3.11D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.06D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000647123 0.000638274 0.000460197 2 6 0.001166150 0.001556164 0.000206982 3 6 0.000097310 0.000216340 -0.000040407 4 6 -0.000278257 0.000022070 -0.000223128 5 1 0.000055303 -0.000012210 0.000039636 6 1 -0.000098782 -0.000086734 -0.000031859 7 1 -0.000055489 0.000092797 -0.000072645 8 1 -0.000066364 0.000025649 -0.000063651 9 1 0.000028931 -0.000071402 0.000049645 10 1 0.000166357 0.000170402 0.000133087 11 1 0.000129826 0.000224357 -0.000085047 12 6 0.000553938 0.000838094 0.001034349 13 1 -0.000047671 0.000051005 0.000137204 14 1 0.000117429 0.000119552 0.000148585 15 1 0.000047712 0.000008264 -0.000031595 16 1 0.000019880 0.000012420 0.000091918 17 35 -0.005321537 -0.004566920 -0.000644272 18 17 0.002838142 0.000761878 -0.001108998 ------------------------------------------------------------------- Cartesian Forces: Max 0.005321537 RMS 0.001112851 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: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 6.17881 # 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 1.010722 0.403989 0.821799 2 6 0 1.875767 -0.358793 -0.178363 3 6 0 2.871679 -1.295780 0.505056 4 6 0 3.739047 -2.077473 -0.480055 5 1 0 4.298525 -1.400177 -1.131435 6 1 0 4.460512 -2.712336 0.039638 7 1 0 3.127165 -2.720502 -1.118689 8 1 0 2.326121 -1.994535 1.148961 9 1 0 3.514057 -0.707109 1.169216 10 1 0 2.422384 0.348297 -0.812364 11 1 0 1.221876 -0.934636 -0.841714 12 6 0 0.079209 1.423653 0.198613 13 1 0 -0.326238 1.098915 -0.751346 14 1 0 -0.733771 1.702655 0.859176 15 1 0 0.373562 -0.307070 1.353336 16 1 0 1.636444 0.894761 1.572967 17 35 0 -2.155854 -0.963144 -0.078101 18 17 0 0.935805 3.021175 -0.164157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526585 0.000000 3 C 2.540217 1.528675 0.000000 4 C 3.911040 2.552781 1.527683 0.000000 5 H 4.228450 2.804030 2.173681 1.093637 0.000000 6 H 4.714267 3.502513 2.178907 1.092540 1.766186 7 H 4.243497 2.833351 2.175235 1.093498 1.765079 8 H 2.755037 2.154127 1.095677 2.157993 3.073085 9 H 2.760784 2.149718 1.095579 2.156064 2.527594 10 H 2.160180 1.095775 2.154170 2.779999 2.584352 11 H 2.145641 1.095082 2.160107 2.788014 3.125130 12 C 1.515187 2.558681 3.909874 5.110077 5.248397 13 H 2.178340 2.702230 4.188052 5.166196 5.270518 14 H 2.175128 3.483639 4.702689 6.007412 6.238116 15 H 1.092753 2.146019 2.817395 4.221628 4.772243 16 H 1.093911 2.166986 2.732162 4.179714 4.434772 17 Br 3.564558 4.077900 5.072160 6.012749 6.554351 18 Cl 2.797746 3.508263 4.778237 5.827020 5.638427 6 7 8 9 10 6 H 0.000000 7 H 1.766240 0.000000 8 H 2.510271 2.512157 0.000000 9 H 2.488505 3.072124 1.751876 0.000000 10 H 3.774566 3.163555 3.056947 2.496456 0.000000 11 H 3.798126 2.626053 2.511081 3.057728 1.757271 12 C 6.027230 5.310305 4.199498 4.156970 2.769284 13 H 6.169625 5.162255 4.496177 4.658127 2.849925 14 H 6.866175 6.195408 4.807923 4.893580 3.819639 15 H 4.920800 4.417905 2.588782 3.171221 3.052447 16 H 4.830901 4.747355 3.000578 2.500886 2.570239 17 Br 6.844694 5.664046 4.759995 5.811132 4.818639 18 Cl 6.733367 6.219327 5.367923 4.724972 3.126398 11 12 13 14 15 11 H 0.000000 12 C 2.819485 0.000000 13 H 2.557372 1.082711 0.000000 14 H 3.697686 1.084030 1.767587 0.000000 15 H 2.435512 2.101293 2.626062 2.347206 0.000000 16 H 3.057653 2.143259 3.048973 2.603864 1.757130 17 Br 3.463088 3.281597 2.837753 3.163431 2.979496 18 Cl 4.023600 1.848631 2.373316 2.360760 3.700826 16 17 18 16 H 0.000000 17 Br 4.534244 0.000000 18 Cl 2.833748 5.043864 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9680319 0.5942784 0.3841149 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 530.0854571139 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 530.0580695615 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.010722 0.403989 0.821799 2 C 2 1.9255 1.100 1.875767 -0.358793 -0.178363 3 C 3 1.9255 1.100 2.871679 -1.295780 0.505056 4 C 4 1.9255 1.100 3.739047 -2.077473 -0.480055 5 H 5 1.4430 1.100 4.298525 -1.400177 -1.131435 6 H 6 1.4430 1.100 4.460512 -2.712336 0.039638 7 H 7 1.4430 1.100 3.127165 -2.720502 -1.118689 8 H 8 1.4430 1.100 2.326121 -1.994535 1.148961 9 H 9 1.4430 1.100 3.514057 -0.707109 1.169216 10 H 10 1.4430 1.100 2.422384 0.348297 -0.812364 11 H 11 1.4430 1.100 1.221876 -0.934636 -0.841714 12 C 12 1.9255 1.100 0.079209 1.423653 0.198613 13 H 13 1.4430 1.100 -0.326238 1.098915 -0.751346 14 H 14 1.4430 1.100 -0.733771 1.702655 0.859176 15 H 15 1.4430 1.100 0.373562 -0.307070 1.353336 16 H 16 1.4430 1.100 1.636444 0.894761 1.572967 17 Br 17 2.0945 1.100 -2.155854 -0.963144 -0.078101 18 Cl 18 1.9735 1.100 0.935805 3.021175 -0.164157 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000300 0.000390 0.000158 Rot= 1.000000 -0.000043 -0.000006 0.000013 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7795632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 744 299. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 987 205. Error on total polarization charges = 0.03377 SCF Done: E(RB3LYP) = -3231.81969661 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.68804413D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.73D-02 7.49D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.67D-03 9.49D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.27D-04 1.48D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.15D-07 1.68D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.17D-09 5.77D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.36D-12 3.09D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.04D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000627316 0.000621889 0.000456019 2 6 0.001139220 0.001521627 0.000213321 3 6 0.000090412 0.000208992 -0.000038921 4 6 -0.000268608 0.000038370 -0.000225616 5 1 0.000054090 -0.000009911 0.000039205 6 1 -0.000096459 -0.000083309 -0.000032578 7 1 -0.000053023 0.000092843 -0.000072366 8 1 -0.000065168 0.000024299 -0.000063377 9 1 0.000027026 -0.000070804 0.000049288 10 1 0.000162531 0.000166185 0.000131992 11 1 0.000128060 0.000220661 -0.000082227 12 6 0.000545013 0.000825322 0.001017314 13 1 -0.000046730 0.000050684 0.000135258 14 1 0.000116115 0.000117951 0.000145721 15 1 0.000045628 0.000008243 -0.000031253 16 1 0.000018742 0.000011073 0.000090752 17 35 -0.005218911 -0.004478615 -0.000627782 18 17 0.002794747 0.000734499 -0.001104749 ------------------------------------------------------------------- Cartesian Forces: Max 0.005218911 RMS 0.001091889 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: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 6.27103 # 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 1.012653 0.405909 0.823212 2 6 0 1.879284 -0.354091 -0.177671 3 6 0 2.871950 -1.295142 0.504930 4 6 0 3.738216 -2.077321 -0.480758 5 1 0 4.300576 -1.400409 -1.130052 6 1 0 4.457082 -2.715474 0.038505 7 1 0 3.125138 -2.717141 -1.121463 8 1 0 2.323667 -1.993751 1.146673 9 1 0 3.515125 -0.709658 1.171129 10 1 0 2.428481 0.354578 -0.807618 11 1 0 1.226426 -0.926654 -0.844887 12 6 0 0.080912 1.426210 0.201767 13 1 0 -0.328020 1.100728 -0.746488 14 1 0 -0.729612 1.707049 0.864653 15 1 0 0.375169 -0.306824 1.352227 16 1 0 1.637156 0.895197 1.576381 17 35 0 -2.158309 -0.965250 -0.078396 18 17 0 0.938780 3.021948 -0.165337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526570 0.000000 3 C 2.540052 1.528694 0.000000 4 C 3.910941 2.552843 1.527679 0.000000 5 H 4.229475 2.804365 2.173756 1.093636 0.000000 6 H 4.714116 3.502556 2.178885 1.092539 1.766187 7 H 4.242381 2.833178 2.175164 1.093498 1.765081 8 H 2.753498 2.154030 1.095675 2.157884 3.073060 9 H 2.761865 2.149806 1.095576 2.156155 2.527747 10 H 2.160281 1.095748 2.154303 2.781434 2.586248 11 H 2.145688 1.095093 2.159986 2.786703 3.123485 12 C 1.515042 2.558826 3.909931 5.110425 5.250627 13 H 2.178104 2.704116 4.188800 5.167677 5.275102 14 H 2.174895 3.484404 4.702531 6.007751 6.240026 15 H 1.092808 2.145969 2.815777 4.219547 4.771420 16 H 1.093924 2.167036 2.733187 4.181165 4.437160 17 Br 3.570431 4.084793 5.074703 6.013951 6.558394 18 Cl 2.797561 3.504618 4.777413 5.825708 5.638226 6 7 8 9 10 6 H 0.000000 7 H 1.766239 0.000000 8 H 2.510056 2.511989 0.000000 9 H 2.488658 3.072142 1.751875 0.000000 10 H 3.775760 3.165326 3.056941 2.495763 0.000000 11 H 3.797025 2.624395 2.511761 3.057704 1.757237 12 C 6.027526 5.309012 4.197491 4.158776 2.770981 13 H 6.170641 5.161495 4.493473 4.660957 2.856357 14 H 6.866077 6.194934 4.806034 4.894097 3.820892 15 H 4.918279 4.414872 2.585463 3.170867 3.052617 16 H 4.832597 4.747783 3.000328 2.503309 2.569419 17 Br 6.844001 5.663208 4.758857 5.815024 4.828287 18 Cl 6.733351 6.215423 5.366239 4.727428 3.121954 11 12 13 14 15 11 H 0.000000 12 C 2.818449 0.000000 13 H 2.556611 1.082752 0.000000 14 H 3.699324 1.084083 1.767675 0.000000 15 H 2.436419 2.100846 2.623029 2.348181 0.000000 16 H 3.057839 2.143230 3.049571 2.601394 1.757188 17 Br 3.470653 3.288113 2.839819 3.173594 2.983072 18 Cl 4.016962 1.848535 2.373522 2.360798 3.701538 16 17 18 16 H 0.000000 17 Br 4.539285 0.000000 18 Cl 2.836262 5.049482 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9679319 0.5930105 0.3836117 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 529.8069733098 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 529.7796048122 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.012653 0.405909 0.823212 2 C 2 1.9255 1.100 1.879284 -0.354091 -0.177671 3 C 3 1.9255 1.100 2.871950 -1.295142 0.504930 4 C 4 1.9255 1.100 3.738216 -2.077321 -0.480758 5 H 5 1.4430 1.100 4.300576 -1.400409 -1.130052 6 H 6 1.4430 1.100 4.457082 -2.715474 0.038505 7 H 7 1.4430 1.100 3.125138 -2.717141 -1.121463 8 H 8 1.4430 1.100 2.323667 -1.993751 1.146673 9 H 9 1.4430 1.100 3.515125 -0.709658 1.171129 10 H 10 1.4430 1.100 2.428481 0.354578 -0.807618 11 H 11 1.4430 1.100 1.226426 -0.926654 -0.844887 12 C 12 1.9255 1.100 0.080912 1.426210 0.201767 13 H 13 1.4430 1.100 -0.328020 1.100728 -0.746488 14 H 14 1.4430 1.100 -0.729612 1.707049 0.864653 15 H 15 1.4430 1.100 0.375169 -0.306824 1.352227 16 H 16 1.4430 1.100 1.637156 0.895197 1.576381 17 Br 17 2.0945 1.100 -2.158309 -0.965250 -0.078396 18 Cl 18 1.9735 1.100 0.938780 3.021948 -0.165337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000299 0.000391 0.000159 Rot= 1.000000 -0.000043 -0.000007 0.000012 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7814988. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 747 302. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 909 807. Error on total polarization charges = 0.03377 SCF Done: E(RB3LYP) = -3231.81981669 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.68680550D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.72D-02 7.48D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.68D-03 9.44D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.28D-04 1.48D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.14D-07 1.69D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.16D-09 5.78D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.36D-12 3.07D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 6.99D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000608992 0.000606731 0.000451934 2 6 0.001113004 0.001487980 0.000219482 3 6 0.000083425 0.000201721 -0.000037433 4 6 -0.000258994 0.000054494 -0.000227817 5 1 0.000052909 -0.000007625 0.000038811 6 1 -0.000094146 -0.000079934 -0.000033257 7 1 -0.000050581 0.000092882 -0.000072075 8 1 -0.000064028 0.000022964 -0.000063122 9 1 0.000025127 -0.000070222 0.000048953 10 1 0.000158850 0.000162070 0.000130925 11 1 0.000124914 0.000216285 -0.000079487 12 6 0.000536727 0.000812452 0.000999946 13 1 -0.000045671 0.000050297 0.000133282 14 1 0.000114360 0.000116271 0.000142892 15 1 0.000043764 0.000008345 -0.000030726 16 1 0.000017794 0.000009955 0.000089476 17 35 -0.005118453 -0.004392405 -0.000612245 18 17 0.002752009 0.000707741 -0.001099538 ------------------------------------------------------------------- Cartesian Forces: Max 0.005118453 RMS 0.001071388 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: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 6.36326 # 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 1.014567 0.407820 0.824641 2 6 0 1.882783 -0.349407 -0.176948 3 6 0 2.872204 -1.294514 0.504806 4 6 0 3.737400 -2.077115 -0.481482 5 1 0 4.302622 -1.400559 -1.128657 6 1 0 4.453671 -2.718547 0.037324 7 1 0 3.123164 -2.713715 -1.124281 8 1 0 2.321208 -1.993002 1.144350 9 1 0 3.516142 -0.712233 1.173066 10 1 0 2.434552 0.360821 -0.802829 11 1 0 1.230962 -0.918672 -0.848009 12 6 0 0.082622 1.428777 0.204926 13 1 0 -0.329795 1.102560 -0.741612 14 1 0 -0.725430 1.711466 0.870126 15 1 0 0.376740 -0.306568 1.351120 16 1 0 1.637850 0.895605 1.579812 17 35 0 -2.160764 -0.967356 -0.078690 18 17 0 0.941765 3.022708 -0.166534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526556 0.000000 3 C 2.539893 1.528715 0.000000 4 C 3.910841 2.552904 1.527675 0.000000 5 H 4.230474 2.804691 2.173830 1.093635 0.000000 6 H 4.713966 3.502599 2.178863 1.092538 1.766188 7 H 4.241280 2.833008 2.175094 1.093497 1.765084 8 H 2.751994 2.153938 1.095673 2.157778 3.073036 9 H 2.762933 2.149893 1.095573 2.156244 2.527899 10 H 2.160377 1.095720 2.154433 2.782841 2.588109 11 H 2.145732 1.095106 2.159871 2.785420 3.121870 12 C 1.514900 2.558974 3.909989 5.110757 5.252807 13 H 2.177871 2.706022 4.189549 5.169146 5.279649 14 H 2.174661 3.485160 4.702377 6.008081 6.241886 15 H 1.092864 2.145924 2.814183 4.217499 4.770603 16 H 1.093937 2.167083 2.734207 4.182595 4.439502 17 Br 3.576288 4.091672 5.077230 6.015159 6.562427 18 Cl 2.797386 3.500969 4.776578 5.824342 5.637936 6 7 8 9 10 6 H 0.000000 7 H 1.766239 0.000000 8 H 2.509844 2.511821 0.000000 9 H 2.488808 3.072160 1.751874 0.000000 10 H 3.776931 3.167063 3.056933 2.495084 0.000000 11 H 3.795948 2.622772 2.512433 3.057681 1.757206 12 C 6.027807 5.307723 4.195517 4.160562 2.772666 13 H 6.171641 5.160748 4.490788 4.663764 2.862785 14 H 6.865979 6.194479 4.804196 4.894592 3.822108 15 H 4.915797 4.411893 2.582202 3.170506 3.052784 16 H 4.834274 4.748206 3.000109 2.505706 2.568600 17 Br 6.843309 5.662413 4.757715 5.818869 4.837909 18 Cl 6.733279 6.211467 5.364572 4.729876 3.117519 11 12 13 14 15 11 H 0.000000 12 C 2.817423 0.000000 13 H 2.555907 1.082793 0.000000 14 H 3.700957 1.084136 1.767765 0.000000 15 H 2.437321 2.100401 2.619993 2.349170 0.000000 16 H 3.058017 2.143203 3.050158 2.598919 1.757247 17 Br 3.478221 3.294642 2.841912 3.183791 2.986624 18 Cl 4.010301 1.848439 2.373720 2.360838 3.702243 16 17 18 16 H 0.000000 17 Br 4.544306 0.000000 18 Cl 2.838807 5.055098 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9678469 0.5917426 0.3831106 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 529.5297497389 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 529.5024002743 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.014567 0.407820 0.824641 2 C 2 1.9255 1.100 1.882783 -0.349407 -0.176948 3 C 3 1.9255 1.100 2.872204 -1.294514 0.504806 4 C 4 1.9255 1.100 3.737400 -2.077115 -0.481482 5 H 5 1.4430 1.100 4.302622 -1.400559 -1.128657 6 H 6 1.4430 1.100 4.453671 -2.718547 0.037324 7 H 7 1.4430 1.100 3.123164 -2.713715 -1.124281 8 H 8 1.4430 1.100 2.321208 -1.993002 1.144350 9 H 9 1.4430 1.100 3.516142 -0.712233 1.173066 10 H 10 1.4430 1.100 2.434552 0.360821 -0.802829 11 H 11 1.4430 1.100 1.230962 -0.918672 -0.848009 12 C 12 1.9255 1.100 0.082622 1.428777 0.204926 13 H 13 1.4430 1.100 -0.329795 1.102560 -0.741612 14 H 14 1.4430 1.100 -0.725430 1.711466 0.870126 15 H 15 1.4430 1.100 0.376740 -0.306568 1.351120 16 H 16 1.4430 1.100 1.637850 0.895605 1.579812 17 Br 17 2.0945 1.100 -2.160764 -0.967356 -0.078690 18 Cl 18 1.9735 1.100 0.941765 3.022708 -0.166534 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000299 0.000392 0.000159 Rot= 1.000000 -0.000043 -0.000007 0.000012 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7844067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 933 341. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1010 749. Error on total polarization charges = 0.03377 SCF Done: E(RB3LYP) = -3231.81993450 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.68552668D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.71D-02 7.46D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.69D-03 9.41D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.28D-04 1.47D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.13D-07 1.69D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.16D-09 5.78D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.35D-12 3.04D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 7.01D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000592056 0.000593018 0.000448396 2 6 0.001085570 0.001453806 0.000225327 3 6 0.000076168 0.000194557 -0.000036149 4 6 -0.000249427 0.000070383 -0.000229789 5 1 0.000051763 -0.000005360 0.000038453 6 1 -0.000091849 -0.000076606 -0.000033892 7 1 -0.000048153 0.000092907 -0.000071777 8 1 -0.000062898 0.000021644 -0.000062853 9 1 0.000023213 -0.000069592 0.000048574 10 1 0.000154959 0.000157794 0.000129514 11 1 0.000121845 0.000212030 -0.000076362 12 6 0.000528510 0.000799675 0.000982804 13 1 -0.000044534 0.000049863 0.000131313 14 1 0.000112959 0.000115360 0.000140734 15 1 0.000042118 0.000008600 -0.000029947 16 1 0.000017060 0.000009091 0.000088102 17 35 -0.005019039 -0.004308873 -0.000599076 18 17 0.002709679 0.000681703 -0.001093372 ------------------------------------------------------------------- Cartesian Forces: Max 0.005019039 RMS 0.001051242 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: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 6.45549 # 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 1.016464 0.409726 0.826088 2 6 0 1.886258 -0.344745 -0.176192 3 6 0 2.872439 -1.293898 0.504683 4 6 0 3.736598 -2.076854 -0.482226 5 1 0 4.304664 -1.400625 -1.127248 6 1 0 4.450282 -2.721551 0.036097 7 1 0 3.121244 -2.710222 -1.127143 8 1 0 2.318746 -1.992290 1.141994 9 1 0 3.517106 -0.714831 1.175026 10 1 0 2.440587 0.367017 -0.798007 11 1 0 1.235469 -0.910699 -0.851067 12 6 0 0.084338 1.431353 0.208095 13 1 0 -0.331570 1.104413 -0.736711 14 1 0 -0.721214 1.715922 0.875610 15 1 0 0.378282 -0.306294 1.350026 16 1 0 1.638534 0.895992 1.583254 17 35 0 -2.163217 -0.969462 -0.078983 18 17 0 0.944762 3.023454 -0.167748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526542 0.000000 3 C 2.539740 1.528737 0.000000 4 C 3.910740 2.552963 1.527672 0.000000 5 H 4.231447 2.805010 2.173903 1.093635 0.000000 6 H 4.713818 3.502641 2.178842 1.092537 1.766188 7 H 4.240198 2.832840 2.175025 1.093496 1.765086 8 H 2.750530 2.153849 1.095671 2.157672 3.073011 9 H 2.763982 2.149981 1.095569 2.156332 2.528048 10 H 2.160470 1.095691 2.154561 2.784217 2.589931 11 H 2.145771 1.095120 2.159762 2.784171 3.120299 12 C 1.514760 2.559124 3.910047 5.111073 5.254940 13 H 2.177642 2.707951 4.190302 5.170610 5.284165 14 H 2.174426 3.485907 4.702228 6.008408 6.243698 15 H 1.092919 2.145882 2.812612 4.215485 4.769792 16 H 1.093950 2.167128 2.735224 4.184004 4.441792 17 Br 3.582133 4.098532 5.079740 6.016372 6.566448 18 Cl 2.797217 3.497320 4.775733 5.822919 5.637557 6 7 8 9 10 6 H 0.000000 7 H 1.766238 0.000000 8 H 2.509636 2.511655 0.000000 9 H 2.488956 3.072177 1.751873 0.000000 10 H 3.778075 3.168758 3.056923 2.494423 0.000000 11 H 3.794900 2.621192 2.513090 3.057660 1.757180 12 C 6.028073 5.306440 4.193576 4.162326 2.774340 13 H 6.172628 5.160019 4.488126 4.666550 2.869209 14 H 6.865881 6.194050 4.802412 4.895056 3.823287 15 H 4.913355 4.408976 2.579003 3.170132 3.052948 16 H 4.835931 4.748627 2.999928 2.508073 2.567782 17 Br 6.842618 5.661661 4.756569 5.822666 4.847492 18 Cl 6.733149 6.207459 5.362923 4.732311 3.113097 11 12 13 14 15 11 H 0.000000 12 C 2.816405 0.000000 13 H 2.555262 1.082833 0.000000 14 H 3.702588 1.084191 1.767864 0.000000 15 H 2.438213 2.099959 2.616955 2.350175 0.000000 16 H 3.058188 2.143175 3.050735 2.596432 1.757305 17 Br 3.485775 3.301186 2.844027 3.194042 2.990163 18 Cl 4.003622 1.848343 2.373912 2.360871 3.702939 16 17 18 16 H 0.000000 17 Br 4.549314 0.000000 18 Cl 2.841377 5.060710 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9677764 0.5904747 0.3826116 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 529.2537619779 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 529.2264315294 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.016464 0.409726 0.826088 2 C 2 1.9255 1.100 1.886258 -0.344745 -0.176192 3 C 3 1.9255 1.100 2.872439 -1.293898 0.504683 4 C 4 1.9255 1.100 3.736598 -2.076854 -0.482226 5 H 5 1.4430 1.100 4.304664 -1.400625 -1.127248 6 H 6 1.4430 1.100 4.450282 -2.721551 0.036097 7 H 7 1.4430 1.100 3.121244 -2.710222 -1.127143 8 H 8 1.4430 1.100 2.318746 -1.992290 1.141994 9 H 9 1.4430 1.100 3.517106 -0.714831 1.175026 10 H 10 1.4430 1.100 2.440587 0.367017 -0.798007 11 H 11 1.4430 1.100 1.235469 -0.910699 -0.851067 12 C 12 1.9255 1.100 0.084338 1.431353 0.208095 13 H 13 1.4430 1.100 -0.331570 1.104413 -0.736711 14 H 14 1.4430 1.100 -0.721214 1.715922 0.875610 15 H 15 1.4430 1.100 0.378282 -0.306294 1.350026 16 H 16 1.4430 1.100 1.638534 0.895992 1.583254 17 Br 17 2.0945 1.100 -2.163217 -0.969462 -0.078983 18 Cl 18 1.9735 1.100 0.944762 3.023454 -0.167748 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.11D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000298 0.000393 0.000160 Rot= 1.000000 -0.000043 -0.000007 0.000012 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7844067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 973 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1010. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 914 712. Error on total polarization charges = 0.03376 SCF Done: E(RB3LYP) = -3231.82005006 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.68419500D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.70D-02 7.44D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.69D-03 9.42D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.29D-04 1.46D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.13D-07 1.69D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.16D-09 5.76D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.34D-12 3.01D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 6.95D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000576436 0.000580629 0.000445434 2 6 0.001056823 0.001419010 0.000230887 3 6 0.000068651 0.000187505 -0.000035049 4 6 -0.000239962 0.000086030 -0.000231566 5 1 0.000050644 -0.000003121 0.000038123 6 1 -0.000089570 -0.000073322 -0.000034481 7 1 -0.000045744 0.000092910 -0.000071473 8 1 -0.000061757 0.000020340 -0.000062546 9 1 0.000021297 -0.000068892 0.000048137 10 1 0.000150879 0.000153386 0.000127805 11 1 0.000118497 0.000207630 -0.000073041 12 6 0.000520439 0.000788010 0.000967757 13 1 -0.000043668 0.000049514 0.000129665 14 1 0.000111612 0.000113529 0.000137896 15 1 0.000040675 0.000009016 -0.000028887 16 1 0.000016586 0.000008438 0.000086621 17 35 -0.004920127 -0.004227373 -0.000588337 18 17 0.002668289 0.000656759 -0.001086947 ------------------------------------------------------------------- Cartesian Forces: Max 0.004920127 RMS 0.001031431 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: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 6.54772 # 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 1.018350 0.411630 0.827554 2 6 0 1.889704 -0.340107 -0.175403 3 6 0 2.872654 -1.293292 0.504561 4 6 0 3.735812 -2.076536 -0.482991 5 1 0 4.306703 -1.400604 -1.125824 6 1 0 4.446914 -2.724486 0.034823 7 1 0 3.119380 -2.706661 -1.130051 8 1 0 2.316279 -1.991616 1.139605 9 1 0 3.518013 -0.717452 1.177008 10 1 0 2.446574 0.373157 -0.793161 11 1 0 1.239933 -0.902742 -0.854051 12 6 0 0.086062 1.433942 0.211277 13 1 0 -0.333341 1.106286 -0.731781 14 1 0 -0.716973 1.720404 0.881100 15 1 0 0.379802 -0.305995 1.348958 16 1 0 1.639219 0.896364 1.586704 17 35 0 -2.165668 -0.971569 -0.079276 18 17 0 0.947771 3.024186 -0.168978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526528 0.000000 3 C 2.539592 1.528759 0.000000 4 C 3.910639 2.553020 1.527669 0.000000 5 H 4.232393 2.805324 2.173975 1.093634 0.000000 6 H 4.713671 3.502682 2.178822 1.092536 1.766189 7 H 4.239137 2.832672 2.174957 1.093495 1.765089 8 H 2.749107 2.153763 1.095668 2.157568 3.072987 9 H 2.765006 2.150069 1.095566 2.156418 2.528193 10 H 2.160561 1.095662 2.154688 2.785559 2.591713 11 H 2.145802 1.095136 2.159660 2.782965 3.118783 12 C 1.514621 2.559276 3.910104 5.111374 5.257024 13 H 2.177416 2.709896 4.191052 5.172066 5.288647 14 H 2.174189 3.486641 4.702080 6.008726 6.245459 15 H 1.092974 2.145843 2.811062 4.213509 4.768990 16 H 1.093962 2.167169 2.736236 4.185388 4.444023 17 Br 3.587973 4.105366 5.082230 6.017592 6.570459 18 Cl 2.797053 3.493672 4.774877 5.821438 5.637087 6 7 8 9 10 6 H 0.000000 7 H 1.766237 0.000000 8 H 2.509431 2.511492 0.000000 9 H 2.489102 3.072194 1.751873 0.000000 10 H 3.779194 3.170401 3.056912 2.493787 0.000000 11 H 3.793886 2.619660 2.513728 3.057643 1.757160 12 C 6.028324 5.305164 4.191671 4.164063 2.776001 13 H 6.173600 5.159309 4.485484 4.669307 2.875618 14 H 6.865781 6.193644 4.800680 4.895488 3.824428 15 H 4.910951 4.406128 2.575867 3.169737 3.053108 16 H 4.837565 4.749044 2.999790 2.510402 2.566968 17 Br 6.841928 5.660955 4.755420 5.826411 4.857026 18 Cl 6.732961 6.203399 5.361294 4.734731 3.108693 11 12 13 14 15 11 H 0.000000 12 C 2.815392 0.000000 13 H 2.554669 1.082874 0.000000 14 H 3.704203 1.084245 1.767964 0.000000 15 H 2.439094 2.099519 2.613922 2.351191 0.000000 16 H 3.058348 2.143148 3.051300 2.593946 1.757363 17 Br 3.493298 3.307747 2.846166 3.204334 2.993703 18 Cl 3.996930 1.848246 2.374098 2.360908 3.703624 16 17 18 16 H 0.000000 17 Br 4.554320 0.000000 18 Cl 2.843966 5.066321 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9677203 0.5892068 0.3821147 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 528.9789860074 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 528.9516745516 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.018350 0.411630 0.827554 2 C 2 1.9255 1.100 1.889704 -0.340107 -0.175403 3 C 3 1.9255 1.100 2.872654 -1.293292 0.504561 4 C 4 1.9255 1.100 3.735812 -2.076536 -0.482991 5 H 5 1.4430 1.100 4.306703 -1.400604 -1.125824 6 H 6 1.4430 1.100 4.446914 -2.724486 0.034823 7 H 7 1.4430 1.100 3.119380 -2.706661 -1.130051 8 H 8 1.4430 1.100 2.316279 -1.991616 1.139605 9 H 9 1.4430 1.100 3.518013 -0.717452 1.177008 10 H 10 1.4430 1.100 2.446574 0.373157 -0.793161 11 H 11 1.4430 1.100 1.239933 -0.902742 -0.854051 12 C 12 1.9255 1.100 0.086062 1.433942 0.211277 13 H 13 1.4430 1.100 -0.333341 1.106286 -0.731781 14 H 14 1.4430 1.100 -0.716973 1.720404 0.881100 15 H 15 1.4430 1.100 0.379802 -0.305995 1.348958 16 H 16 1.4430 1.100 1.639219 0.896364 1.586704 17 Br 17 2.0945 1.100 -2.165668 -0.971569 -0.079276 18 Cl 18 1.9735 1.100 0.947771 3.024186 -0.168978 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.12D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000297 0.000395 0.000161 Rot= 1.000000 -0.000043 -0.000007 0.000011 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7863483. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1304. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 987 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1005 115. Error on total polarization charges = 0.03376 SCF Done: E(RB3LYP) = -3231.82016337 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.68280501D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.69D-02 7.43D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.70D-03 9.42D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.30D-04 1.46D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.12D-07 1.69D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.15D-09 5.74D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.33D-12 2.97D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 6.88D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000562138 0.000569426 0.000443351 2 6 0.001026626 0.001383390 0.000236224 3 6 0.000060886 0.000180583 -0.000034171 4 6 -0.000230644 0.000101405 -0.000233180 5 1 0.000049544 -0.000000911 0.000037817 6 1 -0.000087311 -0.000070080 -0.000035030 7 1 -0.000043354 0.000092887 -0.000071160 8 1 -0.000060589 0.000019051 -0.000062185 9 1 0.000019384 -0.000068108 0.000047623 10 1 0.000146592 0.000148838 0.000125803 11 1 0.000114870 0.000203033 -0.000069509 12 6 0.000512743 0.000776437 0.000953291 13 1 -0.000042600 0.000049050 0.000127968 14 1 0.000110005 0.000111642 0.000135000 15 1 0.000039460 0.000009576 -0.000027505 16 1 0.000016386 0.000007996 0.000085042 17 35 -0.004821142 -0.004146949 -0.000579743 18 17 0.002627007 0.000632736 -0.001079636 ------------------------------------------------------------------- Cartesian Forces: Max 0.004821142 RMS 0.001011732 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: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 6.63995 # 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 1.020228 0.413538 0.829044 2 6 0 1.893115 -0.335496 -0.174581 3 6 0 2.872846 -1.292697 0.504439 4 6 0 3.735041 -2.076160 -0.483776 5 1 0 4.308741 -1.400495 -1.124383 6 1 0 4.443566 -2.727351 0.033502 7 1 0 3.117573 -2.703028 -1.133006 8 1 0 2.313811 -1.990980 1.137183 9 1 0 3.518863 -0.720091 1.179008 10 1 0 2.452506 0.379235 -0.788301 11 1 0 1.244341 -0.894808 -0.856948 12 6 0 0.087796 1.436543 0.214475 13 1 0 -0.335101 1.108176 -0.726822 14 1 0 -0.712711 1.724906 0.886590 15 1 0 0.381308 -0.305664 1.347930 16 1 0 1.639915 0.896731 1.590157 17 35 0 -2.168119 -0.973677 -0.079572 18 17 0 0.950793 3.024907 -0.170224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526515 0.000000 3 C 2.539449 1.528782 0.000000 4 C 3.910538 2.553078 1.527666 0.000000 5 H 4.233309 2.805636 2.174046 1.093633 0.000000 6 H 4.713525 3.502723 2.178801 1.092535 1.766189 7 H 4.238099 2.832505 2.174891 1.093495 1.765092 8 H 2.747728 2.153679 1.095666 2.157466 3.072963 9 H 2.766002 2.150156 1.095563 2.156503 2.528332 10 H 2.160649 1.095633 2.154813 2.786862 2.593453 11 H 2.145825 1.095154 2.159565 2.781805 3.117336 12 C 1.514485 2.559427 3.910158 5.111657 5.259059 13 H 2.177190 2.711845 4.191792 5.173502 5.293085 14 H 2.173954 3.487358 4.701934 6.009035 6.247169 15 H 1.093029 2.145808 2.809533 4.211571 4.768198 16 H 1.093975 2.167209 2.737243 4.186745 4.446190 17 Br 3.593815 4.112168 5.084700 6.018816 6.574459 18 Cl 2.796892 3.490028 4.774009 5.819900 5.636524 6 7 8 9 10 6 H 0.000000 7 H 1.766236 0.000000 8 H 2.509226 2.511335 0.000000 9 H 2.489247 3.072211 1.751873 0.000000 10 H 3.780286 3.171984 3.056901 2.493179 0.000000 11 H 3.792909 2.618180 2.514342 3.057628 1.757146 12 C 6.028558 5.303896 4.189803 4.165767 2.777645 13 H 6.174546 5.158607 4.482858 4.672021 2.881993 14 H 6.865679 6.193258 4.799004 4.895890 3.825531 15 H 4.908588 4.403356 2.572794 3.169312 3.053265 16 H 4.839175 4.749459 2.999700 2.512689 2.566159 17 Br 6.841238 5.660293 4.754271 5.830102 4.866502 18 Cl 6.732714 6.199284 5.359687 4.737132 3.104310 11 12 13 14 15 11 H 0.000000 12 C 2.814381 0.000000 13 H 2.554117 1.082916 0.000000 14 H 3.705790 1.084299 1.768062 0.000000 15 H 2.439960 2.099085 2.610896 2.352217 0.000000 16 H 3.058499 2.143122 3.051850 2.591472 1.757419 17 Br 3.500774 3.314329 2.848333 3.214659 2.997262 18 Cl 3.990229 1.848149 2.374275 2.360955 3.704296 16 17 18 16 H 0.000000 17 Br 4.559336 0.000000 18 Cl 2.846570 5.071933 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9676783 0.5879389 0.3816199 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 528.7053714790 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 528.6780789882 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.020228 0.413538 0.829044 2 C 2 1.9255 1.100 1.893115 -0.335496 -0.174581 3 C 3 1.9255 1.100 2.872846 -1.292697 0.504439 4 C 4 1.9255 1.100 3.735041 -2.076160 -0.483776 5 H 5 1.4430 1.100 4.308741 -1.400495 -1.124383 6 H 6 1.4430 1.100 4.443566 -2.727351 0.033502 7 H 7 1.4430 1.100 3.117573 -2.703028 -1.133006 8 H 8 1.4430 1.100 2.313811 -1.990980 1.137183 9 H 9 1.4430 1.100 3.518863 -0.720091 1.179008 10 H 10 1.4430 1.100 2.452506 0.379235 -0.788301 11 H 11 1.4430 1.100 1.244341 -0.894808 -0.856948 12 C 12 1.9255 1.100 0.087796 1.436543 0.214475 13 H 13 1.4430 1.100 -0.335101 1.108176 -0.726822 14 H 14 1.4430 1.100 -0.712711 1.724906 0.886590 15 H 15 1.4430 1.100 0.381308 -0.305664 1.347930 16 H 16 1.4430 1.100 1.639915 0.896731 1.590157 17 Br 17 2.0945 1.100 -2.168119 -0.973677 -0.079572 18 Cl 18 1.9735 1.100 0.950793 3.024907 -0.170224 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.12D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000296 0.000396 0.000162 Rot= 1.000000 -0.000043 -0.000007 0.000011 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7921875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 861 515. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 980 343. Error on total polarization charges = 0.03376 SCF Done: E(RB3LYP) = -3231.82027443 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.68135504D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.68D-02 7.41D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.71D-03 9.42D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.31D-04 1.45D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.11D-07 1.70D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.15D-09 5.70D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.31D-12 2.93D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 6.81D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000549031 0.000559290 0.000442179 2 6 0.000994894 0.001346736 0.000241471 3 6 0.000052961 0.000173762 -0.000033459 4 6 -0.000221499 0.000116474 -0.000234668 5 1 0.000048450 0.000001261 0.000037520 6 1 -0.000085066 -0.000066874 -0.000035545 7 1 -0.000040994 0.000092832 -0.000070830 8 1 -0.000059374 0.000017774 -0.000061754 9 1 0.000017487 -0.000067233 0.000047025 10 1 0.000142093 0.000144152 0.000123518 11 1 0.000111009 0.000198246 -0.000065789 12 6 0.000505228 0.000764385 0.000938550 13 1 -0.000041309 0.000048467 0.000126181 14 1 0.000108243 0.000109753 0.000132047 15 1 0.000038447 0.000010289 -0.000025777 16 1 0.000016447 0.000007795 0.000083352 17 35 -0.004721475 -0.004066676 -0.000572837 18 17 0.002585428 0.000609567 -0.001071185 ------------------------------------------------------------------- Cartesian Forces: Max 0.004721475 RMS 0.000991960 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: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 6.73217 # 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 1.022102 0.415452 0.830564 2 6 0 1.896486 -0.330917 -0.173724 3 6 0 2.873015 -1.292113 0.504317 4 6 0 3.734286 -2.075726 -0.484582 5 1 0 4.310776 -1.400294 -1.122925 6 1 0 4.440240 -2.730146 0.032133 7 1 0 3.115824 -2.699323 -1.136011 8 1 0 2.311341 -1.990383 1.134729 9 1 0 3.519653 -0.722749 1.181024 10 1 0 2.458370 0.385243 -0.783435 11 1 0 1.248680 -0.886905 -0.859749 12 6 0 0.089541 1.439157 0.217687 13 1 0 -0.336841 1.110079 -0.721835 14 1 0 -0.708433 1.729427 0.892076 15 1 0 0.382808 -0.305292 1.346957 16 1 0 1.640632 0.897102 1.593610 17 35 0 -2.170569 -0.975788 -0.079870 18 17 0 0.953829 3.025615 -0.171486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526502 0.000000 3 C 2.539310 1.528805 0.000000 4 C 3.910437 2.553135 1.527664 0.000000 5 H 4.234198 2.805948 2.174115 1.093632 0.000000 6 H 4.713379 3.502764 2.178781 1.092535 1.766190 7 H 4.237088 2.832336 2.174827 1.093494 1.765095 8 H 2.746397 2.153597 1.095663 2.157365 3.072938 9 H 2.766964 2.150244 1.095560 2.156585 2.528463 10 H 2.160734 1.095603 2.154938 2.788124 2.595149 11 H 2.145840 1.095174 2.159475 2.780697 3.115968 12 C 1.514351 2.559574 3.910208 5.111922 5.261041 13 H 2.176964 2.713788 4.192511 5.174912 5.297470 14 H 2.173722 3.488058 4.701791 6.009336 6.248827 15 H 1.093084 2.145775 2.808022 4.209676 4.767419 16 H 1.093986 2.167248 2.738246 4.188075 4.448287 17 Br 3.599664 4.118932 5.087148 6.020046 6.578449 18 Cl 2.796733 3.486390 4.773130 5.818303 5.635867 6 7 8 9 10 6 H 0.000000 7 H 1.766236 0.000000 8 H 2.509019 2.511185 0.000000 9 H 2.489392 3.072227 1.751873 0.000000 10 H 3.781349 3.173500 3.056889 2.492602 0.000000 11 H 3.791970 2.616754 2.514926 3.057617 1.757138 12 C 6.028773 5.302632 4.187972 4.167437 2.779269 13 H 6.175459 5.157905 4.480241 4.674685 2.888319 14 H 6.865575 6.192892 4.797385 4.896261 3.826593 15 H 4.906264 4.400669 2.569788 3.168849 3.053419 16 H 4.840758 4.749873 2.999665 2.514929 2.565354 17 Br 6.840549 5.659678 4.753122 5.833739 4.875908 18 Cl 6.732407 6.195115 5.358104 4.739512 3.099951 11 12 13 14 15 11 H 0.000000 12 C 2.813368 0.000000 13 H 2.553594 1.082957 0.000000 14 H 3.707341 1.084352 1.768158 0.000000 15 H 2.440812 2.098657 2.607887 2.353255 0.000000 16 H 3.058640 2.143099 3.052384 2.589020 1.757473 17 Br 3.508187 3.320933 2.850529 3.225012 3.000855 18 Cl 3.983523 1.848053 2.374446 2.361014 3.704954 16 17 18 16 H 0.000000 17 Br 4.564373 0.000000 18 Cl 2.849181 5.077547 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9676504 0.5866708 0.3811271 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 528.4328640255 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 528.4055904692 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.022102 0.415452 0.830564 2 C 2 1.9255 1.100 1.896486 -0.330917 -0.173724 3 C 3 1.9255 1.100 2.873015 -1.292113 0.504317 4 C 4 1.9255 1.100 3.734286 -2.075726 -0.484582 5 H 5 1.4430 1.100 4.310776 -1.400294 -1.122925 6 H 6 1.4430 1.100 4.440240 -2.730146 0.032133 7 H 7 1.4430 1.100 3.115824 -2.699323 -1.136011 8 H 8 1.4430 1.100 2.311341 -1.990383 1.134729 9 H 9 1.4430 1.100 3.519653 -0.722749 1.181024 10 H 10 1.4430 1.100 2.458370 0.385243 -0.783435 11 H 11 1.4430 1.100 1.248680 -0.886905 -0.859749 12 C 12 1.9255 1.100 0.089541 1.439157 0.217687 13 H 13 1.4430 1.100 -0.336841 1.110079 -0.721835 14 H 14 1.4430 1.100 -0.708433 1.729427 0.892076 15 H 15 1.4430 1.100 0.382808 -0.305292 1.346957 16 H 16 1.4430 1.100 1.640632 0.897102 1.593610 17 Br 17 2.0945 1.100 -2.170569 -0.975788 -0.079870 18 Cl 18 1.9735 1.100 0.953829 3.025615 -0.171486 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.12D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000295 0.000398 0.000164 Rot= 1.000000 -0.000043 -0.000007 0.000010 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7941387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1344. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 860 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 976 197. Error on total polarization charges = 0.03375 SCF Done: E(RB3LYP) = -3231.82038319 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.67984665D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.67D-02 7.39D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.71D-03 9.42D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.31D-04 1.45D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.09D-07 1.69D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.15D-09 5.66D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.29D-12 2.89D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 6.81D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 302 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000536882 0.000550046 0.000441752 2 6 0.000961818 0.001308973 0.000246674 3 6 0.000044982 0.000166985 -0.000032811 4 6 -0.000212544 0.000131199 -0.000236047 5 1 0.000047348 0.000003395 0.000037221 6 1 -0.000082831 -0.000063708 -0.000036040 7 1 -0.000038669 0.000092741 -0.000070476 8 1 -0.000058091 0.000016504 -0.000061234 9 1 0.000015621 -0.000066271 0.000046345 10 1 0.000137399 0.000139330 0.000120981 11 1 0.000106916 0.000193243 -0.000061905 12 6 0.000497810 0.000751749 0.000923287 13 1 -0.000039831 0.000047755 0.000124267 14 1 0.000106323 0.000107868 0.000128969 15 1 0.000037607 0.000011143 -0.000023713 16 1 0.000016739 0.000007845 0.000081535 17 35 -0.004620730 -0.003985922 -0.000567271 18 17 0.002543252 0.000587126 -0.001061535 ------------------------------------------------------------------- Cartesian Forces: Max 0.004620730 RMS 0.000972003 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= -0.0000027847 Current lowest Hessian eigenvalue = 0.0000023565 Pt190 Step number 1 out of a maximum of 20 Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 6.82440 # 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 1.023975 0.417377 0.832116 2 6 0 1.899812 -0.326372 -0.172830 3 6 0 2.873160 -1.291541 0.504194 4 6 0 3.733545 -2.075230 -0.485411 5 1 0 4.312810 -1.399999 -1.121449 6 1 0 4.436933 -2.732870 0.030714 7 1 0 3.114132 -2.695542 -1.139068 8 1 0 2.308872 -1.989826 1.132246 9 1 0 3.520384 -0.725422 1.183056 10 1 0 2.464160 0.391173 -0.778570 11 1 0 1.252941 -0.879040 -0.862444 12 6 0 0.091298 1.441783 0.220915 13 1 0 -0.338554 1.111992 -0.716823 14 1 0 -0.704144 1.733967 0.897550 15 1 0 0.384310 -0.304873 1.346055 16 1 0 1.641380 0.897487 1.597058 17 35 0 -2.173018 -0.977901 -0.080172 18 17 0 0.956880 3.026313 -0.172764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526489 0.000000 3 C 2.539176 1.528829 0.000000 4 C 3.910336 2.553191 1.527661 0.000000 5 H 4.235056 2.806262 2.174182 1.093631 0.000000 6 H 4.713235 3.502805 2.178761 1.092534 1.766191 7 H 4.236105 2.832164 2.174764 1.093493 1.765098 8 H 2.745117 2.153516 1.095661 2.157267 3.072914 9 H 2.767888 2.150331 1.095557 2.156664 2.528583 10 H 2.160816 1.095573 2.155061 2.789341 2.596800 11 H 2.145846 1.095195 2.159390 2.779643 3.114688 12 C 1.514220 2.559713 3.910251 5.112165 5.262968 13 H 2.176738 2.715714 4.193204 5.176285 5.301793 14 H 2.173496 3.488739 4.701651 6.009629 6.250433 15 H 1.093138 2.145745 2.806531 4.207827 4.766654 16 H 1.093998 2.167285 2.739247 4.189376 4.450310 17 Br 3.605528 4.125653 5.089573 6.021281 6.582430 18 Cl 2.796575 3.482760 4.772238 5.816644 5.635113 6 7 8 9 10 6 H 0.000000 7 H 1.766235 0.000000 8 H 2.508810 2.511045 0.000000 9 H 2.489538 3.072243 1.751874 0.000000 10 H 3.782382 3.174938 3.056876 2.492061 0.000000 11 H 3.791071 2.615383 2.515477 3.057608 1.757137 12 C 6.028967 5.301371 4.186180 4.169068 2.780868 13 H 6.176330 5.157194 4.477633 4.677289 2.894581 14 H 6.865472 6.192543 4.795830 4.896605 3.827613 15 H 4.903983 4.398075 2.566851 3.168342 3.053570 16 H 4.842318 4.750289 2.999695 2.517119 2.564553 17 Br 6.839858 5.659107 4.751977 5.837321 4.885237 18 Cl 6.732039 6.190888 5.356546 4.741868 3.095619 11 12 13 14 15 11 H 0.000000 12 C 2.812348 0.000000 13 H 2.553091 1.082999 0.000000 14 H 3.708850 1.084405 1.768250 0.000000 15 H 2.441650 2.098238 2.604900 2.354306 0.000000 16 H 3.058772 2.143078 3.052900 2.586599 1.757525 17 Br 3.515525 3.327559 2.852759 3.235392 3.004499 18 Cl 3.976819 1.847959 2.374610 2.361086 3.705596 16 17 18 16 H 0.000000 17 Br 4.569443 0.000000 18 Cl 2.851791 5.083164 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9676364 0.5854026 0.3806364 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 528.1614071026 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 528.1341524487 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.023975 0.417377 0.832116 2 C 2 1.9255 1.100 1.899812 -0.326372 -0.172830 3 C 3 1.9255 1.100 2.873160 -1.291541 0.504194 4 C 4 1.9255 1.100 3.733545 -2.075230 -0.485411 5 H 5 1.4430 1.100 4.312810 -1.399999 -1.121449 6 H 6 1.4430 1.100 4.436933 -2.732870 0.030714 7 H 7 1.4430 1.100 3.114132 -2.695542 -1.139068 8 H 8 1.4430 1.100 2.308872 -1.989826 1.132246 9 H 9 1.4430 1.100 3.520384 -0.725422 1.183056 10 H 10 1.4430 1.100 2.464160 0.391173 -0.778570 11 H 11 1.4430 1.100 1.252941 -0.879040 -0.862444 12 C 12 1.9255 1.100 0.091298 1.441783 0.220915 13 H 13 1.4430 1.100 -0.338554 1.111992 -0.716823 14 H 14 1.4430 1.100 -0.704144 1.733967 0.897550 15 H 15 1.4430 1.100 0.384310 -0.304873 1.346055 16 H 16 1.4430 1.100 1.641380 0.897487 1.597058 17 Br 17 2.0945 1.100 -2.173018 -0.977901 -0.080172 18 Cl 18 1.9735 1.100 0.956880 3.026313 -0.172764 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.12D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000294 0.000399 0.000165 Rot= 1.000000 -0.000043 -0.000007 0.000010 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7941387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 222 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 797 500. Error on total polarization charges = 0.03375 SCF Done: E(RB3LYP) = -3231.82048963 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.67828360D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.66D-02 7.37D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.72D-03 9.42D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.32D-04 1.44D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.08D-07 1.69D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.14D-09 5.62D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.27D-12 2.85D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 6.71D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000525503 0.000541560 0.000441901 2 6 0.000927460 0.001270108 0.000251826 3 6 0.000037077 0.000160205 -0.000032112 4 6 -0.000203789 0.000145524 -0.000237325 5 1 0.000046224 0.000005488 0.000036911 6 1 -0.000080592 -0.000060576 -0.000036525 7 1 -0.000036388 0.000092606 -0.000070086 8 1 -0.000056734 0.000015237 -0.000060617 9 1 0.000013804 -0.000065229 0.000045589 10 1 0.000132537 0.000134378 0.000118213 11 1 0.000102659 0.000188033 -0.000057890 12 6 0.000490406 0.000738512 0.000907361 13 1 -0.000038199 0.000046927 0.000122222 14 1 0.000104273 0.000105985 0.000125762 15 1 0.000036811 0.000012131 -0.000021317 16 1 0.000017228 0.000008134 0.000079596 17 35 -0.004518559 -0.003904349 -0.000562794 18 17 0.002500279 0.000565325 -0.001050714 ------------------------------------------------------------------- Cartesian Forces: Max 0.004518559 RMS 0.000951785 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: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 6.91663 # 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 1.025851 0.419316 0.833705 2 6 0 1.903088 -0.321866 -0.171898 3 6 0 2.873280 -1.290979 0.504071 4 6 0 3.732818 -2.074672 -0.486263 5 1 0 4.314842 -1.399607 -1.119953 6 1 0 4.433646 -2.735522 0.029241 7 1 0 3.112497 -2.691682 -1.142179 8 1 0 2.306408 -1.989311 1.129735 9 1 0 3.521055 -0.728109 1.185100 10 1 0 2.469866 0.397020 -0.773712 11 1 0 1.257113 -0.871221 -0.865024 12 6 0 0.093068 1.444419 0.224158 13 1 0 -0.340235 1.113911 -0.711786 14 1 0 -0.699844 1.738527 0.903009 15 1 0 0.385819 -0.304396 1.345238 16 1 0 1.642168 0.897895 1.600497 17 35 0 -2.175466 -0.980018 -0.080479 18 17 0 0.959947 3.026999 -0.174057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526477 0.000000 3 C 2.539047 1.528851 0.000000 4 C 3.910238 2.553246 1.527659 0.000000 5 H 4.235885 2.806580 2.174248 1.093630 0.000000 6 H 4.713092 3.502844 2.178741 1.092533 1.766191 7 H 4.235153 2.831986 2.174703 1.093492 1.765102 8 H 2.743892 2.153436 1.095658 2.157170 3.072890 9 H 2.768773 2.150417 1.095553 2.156741 2.528691 10 H 2.160895 1.095543 2.155183 2.790508 2.598401 11 H 2.145845 1.095216 2.159308 2.778645 3.113501 12 C 1.514090 2.559844 3.910286 5.112385 5.264836 13 H 2.176510 2.717615 4.193862 5.177613 5.306045 14 H 2.173279 3.489398 4.701518 6.009913 6.251986 15 H 1.093192 2.145720 2.805062 4.206029 4.765908 16 H 1.094008 2.167322 2.740248 4.190649 4.452253 17 Br 3.611412 4.132327 5.091976 6.022520 6.586399 18 Cl 2.796415 3.479141 4.771335 5.814924 5.634260 6 7 8 9 10 6 H 0.000000 7 H 1.766234 0.000000 8 H 2.508597 2.510916 0.000000 9 H 2.489687 3.072258 1.751874 0.000000 10 H 3.783383 3.176291 3.056862 2.491557 0.000000 11 H 3.790210 2.614066 2.515990 3.057601 1.757141 12 C 6.029140 5.300110 4.184429 4.170658 2.782438 13 H 6.177151 5.156465 4.475031 4.679826 2.900765 14 H 6.865370 6.192212 4.794344 4.896923 3.828589 15 H 4.901748 4.395584 2.563990 3.167788 3.053718 16 H 4.843854 4.750706 2.999798 2.519258 2.563753 17 Br 6.839166 5.658582 4.750840 5.840847 4.894478 18 Cl 6.731610 6.186602 5.355016 4.744199 3.091316 11 12 13 14 15 11 H 0.000000 12 C 2.811318 0.000000 13 H 2.552597 1.083040 0.000000 14 H 3.710311 1.084457 1.768340 0.000000 15 H 2.442479 2.097828 2.601941 2.355369 0.000000 16 H 3.058895 2.143061 3.053398 2.584216 1.757577 17 Br 3.522775 3.334208 2.855024 3.245797 3.008207 18 Cl 3.970122 1.847867 2.374770 2.361172 3.706221 16 17 18 16 H 0.000000 17 Br 4.574556 0.000000 18 Cl 2.854392 5.088787 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9676361 0.5841341 0.3801476 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 527.8909531937 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 527.8637174095 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.025851 0.419316 0.833705 2 C 2 1.9255 1.100 1.903088 -0.321866 -0.171898 3 C 3 1.9255 1.100 2.873280 -1.290979 0.504071 4 C 4 1.9255 1.100 3.732818 -2.074672 -0.486263 5 H 5 1.4430 1.100 4.314842 -1.399607 -1.119953 6 H 6 1.4430 1.100 4.433646 -2.735522 0.029241 7 H 7 1.4430 1.100 3.112497 -2.691682 -1.142179 8 H 8 1.4430 1.100 2.306408 -1.989311 1.129735 9 H 9 1.4430 1.100 3.521055 -0.728109 1.185100 10 H 10 1.4430 1.100 2.469866 0.397020 -0.773712 11 H 11 1.4430 1.100 1.257113 -0.871221 -0.865024 12 C 12 1.9255 1.100 0.093068 1.444419 0.224158 13 H 13 1.4430 1.100 -0.340235 1.113911 -0.711786 14 H 14 1.4430 1.100 -0.699844 1.738527 0.903009 15 H 15 1.4430 1.100 0.385819 -0.304396 1.345238 16 H 16 1.4430 1.100 1.642168 0.897895 1.600497 17 Br 17 2.0945 1.100 -2.175466 -0.980018 -0.080479 18 Cl 18 1.9735 1.100 0.959947 3.026999 -0.174057 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.12D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000293 0.000401 0.000167 Rot= 1.000000 -0.000044 -0.000007 0.000009 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7960923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 992 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1165 759. Error on total polarization charges = 0.03375 SCF Done: E(RB3LYP) = -3231.82059370 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.67667228D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.65D-02 7.35D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.72D-03 9.42D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.33D-04 1.44D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.06D-07 1.69D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.13D-09 5.57D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.25D-12 2.81D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 6.64D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000514544 0.000533631 0.000442494 2 6 0.000892003 0.001230195 0.000256972 3 6 0.000029312 0.000153400 -0.000031275 4 6 -0.000195244 0.000159422 -0.000238488 5 1 0.000045069 0.000007534 0.000036579 6 1 -0.000078344 -0.000057482 -0.000037005 7 1 -0.000034158 0.000092418 -0.000069648 8 1 -0.000055300 0.000013970 -0.000059896 9 1 0.000012043 -0.000064106 0.000044763 10 1 0.000127529 0.000129327 0.000115252 11 1 0.000098307 0.000182645 -0.000053809 12 6 0.000482935 0.000724822 0.000890737 13 1 -0.000036447 0.000046004 0.000120048 14 1 0.000102129 0.000104098 0.000122431 15 1 0.000036168 0.000013217 -0.000018701 16 1 0.000017861 0.000008621 0.000077556 17 35 -0.004414817 -0.003821847 -0.000559188 18 17 0.002456409 0.000544131 -0.001038823 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414817 RMS 0.000931284 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: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 7.00886 # 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 1.027732 0.421273 0.835334 2 6 0 1.906310 -0.317402 -0.170926 3 6 0 2.873374 -1.290430 0.503948 4 6 0 3.732105 -2.074050 -0.487140 5 1 0 4.316871 -1.399116 -1.118439 6 1 0 4.430380 -2.738102 0.027713 7 1 0 3.110919 -2.687741 -1.145346 8 1 0 2.303949 -1.988839 1.127197 9 1 0 3.521665 -0.730809 1.187156 10 1 0 2.475482 0.402777 -0.768868 11 1 0 1.261189 -0.863455 -0.867484 12 6 0 0.094852 1.447067 0.227414 13 1 0 -0.341877 1.115834 -0.706727 14 1 0 -0.695536 1.743109 0.908447 15 1 0 0.387338 -0.303856 1.344520 16 1 0 1.643003 0.898336 1.603924 17 35 0 -2.177913 -0.982138 -0.080790 18 17 0 0.963030 3.027676 -0.175364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526466 0.000000 3 C 2.538925 1.528873 0.000000 4 C 3.910142 2.553299 1.527657 0.000000 5 H 4.236683 2.806901 2.174313 1.093629 0.000000 6 H 4.712952 3.502882 2.178720 1.092532 1.766191 7 H 4.234233 2.831799 2.174644 1.093492 1.765107 8 H 2.742728 2.153356 1.095655 2.157076 3.072867 9 H 2.769616 2.150504 1.095550 2.156815 2.528785 10 H 2.160969 1.095513 2.155302 2.791621 2.599949 11 H 2.145837 1.095239 2.159229 2.777702 3.112411 12 C 1.513964 2.559962 3.910313 5.112580 5.266643 13 H 2.176280 2.719484 4.194482 5.178891 5.310218 14 H 2.173073 3.490036 4.701393 6.010189 6.253485 15 H 1.093246 2.145701 2.803616 4.204287 4.765185 16 H 1.094019 2.167357 2.741250 4.191894 4.454112 17 Br 3.617321 4.138946 5.094356 6.023762 6.590357 18 Cl 2.796253 3.475535 4.770421 5.813139 5.633305 6 7 8 9 10 6 H 0.000000 7 H 1.766234 0.000000 8 H 2.508380 2.510800 0.000000 9 H 2.489839 3.072273 1.751875 0.000000 10 H 3.784348 3.177549 3.056847 2.491093 0.000000 11 H 3.789386 2.612800 2.516464 3.057596 1.757150 12 C 6.029290 5.298846 4.182724 4.172206 2.783976 13 H 6.177917 5.155712 4.472434 4.682290 2.906858 14 H 6.865272 6.191898 4.792933 4.897217 3.829521 15 H 4.899563 4.393202 2.561209 3.167184 3.053863 16 H 4.845368 4.751127 2.999983 2.521345 2.562955 17 Br 6.838474 5.658101 4.749713 5.844318 4.903624 18 Cl 6.731118 6.182255 5.353518 4.746502 3.087046 11 12 13 14 15 11 H 0.000000 12 C 2.810278 0.000000 13 H 2.552107 1.083082 0.000000 14 H 3.711722 1.084509 1.768427 0.000000 15 H 2.443302 2.097429 2.599016 2.356448 0.000000 16 H 3.059010 2.143048 3.053876 2.581878 1.757626 17 Br 3.529929 3.340882 2.857326 3.256226 3.011991 18 Cl 3.963436 1.847778 2.374925 2.361270 3.706828 16 17 18 16 H 0.000000 17 Br 4.579721 0.000000 18 Cl 2.856977 5.094416 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9676494 0.5828652 0.3796609 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 527.6214641590 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 527.5942472121 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.027732 0.421273 0.835334 2 C 2 1.9255 1.100 1.906310 -0.317402 -0.170926 3 C 3 1.9255 1.100 2.873374 -1.290430 0.503948 4 C 4 1.9255 1.100 3.732105 -2.074050 -0.487140 5 H 5 1.4430 1.100 4.316871 -1.399116 -1.118439 6 H 6 1.4430 1.100 4.430380 -2.738102 0.027713 7 H 7 1.4430 1.100 3.110919 -2.687741 -1.145346 8 H 8 1.4430 1.100 2.303949 -1.988839 1.127197 9 H 9 1.4430 1.100 3.521665 -0.730809 1.187156 10 H 10 1.4430 1.100 2.475482 0.402777 -0.768868 11 H 11 1.4430 1.100 1.261189 -0.863455 -0.867484 12 C 12 1.9255 1.100 0.094852 1.447067 0.227414 13 H 13 1.4430 1.100 -0.341877 1.115834 -0.706727 14 H 14 1.4430 1.100 -0.695536 1.743109 0.908447 15 H 15 1.4430 1.100 0.387338 -0.303856 1.344520 16 H 16 1.4430 1.100 1.643003 0.898336 1.603924 17 Br 17 2.0945 1.100 -2.177913 -0.982138 -0.080790 18 Cl 18 1.9735 1.100 0.963030 3.027676 -0.175364 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.12D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000292 0.000403 0.000168 Rot= 1.000000 -0.000044 -0.000007 0.000009 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8009868. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 889 623. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 1.29D-15 for 921 712. Error on total polarization charges = 0.03375 SCF Done: E(RB3LYP) = -3231.82069536 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.67501890D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.64D-02 7.33D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.73D-03 9.43D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.34D-04 1.43D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.03D-07 1.69D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.13D-09 5.53D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.22D-12 2.77D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 6.57D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000503880 0.000526088 0.000443315 2 6 0.000855824 0.001189475 0.000262049 3 6 0.000021749 0.000146567 -0.000030245 4 6 -0.000186914 0.000172842 -0.000239500 5 1 0.000043876 0.000009528 0.000036219 6 1 -0.000076082 -0.000054429 -0.000037478 7 1 -0.000031985 0.000092170 -0.000069153 8 1 -0.000053805 0.000012707 -0.000059076 9 1 0.000010349 -0.000062913 0.000043881 10 1 0.000122440 0.000124212 0.000112148 11 1 0.000094162 0.000177152 -0.000049689 12 6 0.000475334 0.000710741 0.000873465 13 1 -0.000034623 0.000045013 0.000117765 14 1 0.000099921 0.000102194 0.000118995 15 1 0.000035587 0.000014359 -0.000015903 16 1 0.000018601 0.000009269 0.000075433 17 35 -0.004309918 -0.003738487 -0.000556265 18 17 0.002411603 0.000523513 -0.001025961 ------------------------------------------------------------------- Cartesian Forces: Max 0.004309918 RMS 0.000910549 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: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 7.10108 # 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 1.029618 0.423249 0.837007 2 6 0 1.909474 -0.312983 -0.169911 3 6 0 2.873443 -1.289893 0.503827 4 6 0 3.731406 -2.073364 -0.488042 5 1 0 4.318897 -1.398523 -1.116905 6 1 0 4.427135 -2.740610 0.026127 7 1 0 3.109397 -2.683717 -1.148568 8 1 0 2.301500 -1.988412 1.124636 9 1 0 3.522216 -0.733521 1.189223 10 1 0 2.481002 0.408440 -0.764039 11 1 0 1.265170 -0.855749 -0.869819 12 6 0 0.096650 1.449726 0.230684 13 1 0 -0.343477 1.117758 -0.701647 14 1 0 -0.691222 1.747715 0.913861 15 1 0 0.388873 -0.303248 1.343910 16 1 0 1.643891 0.898816 1.607333 17 35 0 -2.180360 -0.984262 -0.081108 18 17 0 0.966129 3.028342 -0.176687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526455 0.000000 3 C 2.538810 1.528893 0.000000 4 C 3.910049 2.553348 1.527655 0.000000 5 H 4.237449 2.807225 2.174375 1.093628 0.000000 6 H 4.712818 3.502916 2.178700 1.092531 1.766192 7 H 4.233347 2.831602 2.174587 1.093491 1.765111 8 H 2.741628 2.153277 1.095652 2.156984 3.072843 9 H 2.770418 2.150590 1.095547 2.156886 2.528864 10 H 2.161038 1.095483 2.155418 2.792675 2.601439 11 H 2.145827 1.095260 2.159150 2.776808 3.111415 12 C 1.513840 2.560068 3.910332 5.112747 5.268385 13 H 2.176049 2.721314 4.195060 5.180112 5.314305 14 H 2.172880 3.490652 4.701279 6.010458 6.254927 15 H 1.093299 2.145688 2.802195 4.202604 4.764485 16 H 1.094028 2.167392 2.742257 4.193109 4.455883 17 Br 3.623256 4.145509 5.096713 6.025008 6.594302 18 Cl 2.796089 3.471944 4.769497 5.811291 5.632246 6 7 8 9 10 6 H 0.000000 7 H 1.766233 0.000000 8 H 2.508157 2.510698 0.000000 9 H 2.489996 3.072288 1.751877 0.000000 10 H 3.785275 3.178707 3.056831 2.490669 0.000000 11 H 3.788594 2.611579 2.516895 3.057589 1.757160 12 C 6.029416 5.297578 4.181066 4.173711 2.785478 13 H 6.178624 5.154929 4.469844 4.684678 2.912853 14 H 6.865181 6.191600 4.791602 4.897490 3.830406 15 H 4.897432 4.390937 2.558515 3.166528 3.054006 16 H 4.846863 4.751552 3.000255 2.523379 2.562154 17 Br 6.837781 5.657662 4.748600 5.847733 4.912669 18 Cl 6.730565 6.177846 5.352054 4.748779 3.082809 11 12 13 14 15 11 H 0.000000 12 C 2.809228 0.000000 13 H 2.551618 1.083124 0.000000 14 H 3.713086 1.084560 1.768513 0.000000 15 H 2.444125 2.097042 2.596132 2.357540 0.000000 16 H 3.059119 2.143040 3.054335 2.579590 1.757675 17 Br 3.536984 3.347580 2.859667 3.266679 3.015860 18 Cl 3.956769 1.847694 2.375076 2.361379 3.707416 16 17 18 16 H 0.000000 17 Br 4.584944 0.000000 18 Cl 2.859540 5.100051 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9676760 0.5815962 0.3791762 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 527.3529096581 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 527.3257115176 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.029618 0.423249 0.837007 2 C 2 1.9255 1.100 1.909474 -0.312983 -0.169911 3 C 3 1.9255 1.100 2.873443 -1.289893 0.503827 4 C 4 1.9255 1.100 3.731406 -2.073364 -0.488042 5 H 5 1.4430 1.100 4.318897 -1.398523 -1.116905 6 H 6 1.4430 1.100 4.427135 -2.740610 0.026127 7 H 7 1.4430 1.100 3.109397 -2.683717 -1.148568 8 H 8 1.4430 1.100 2.301500 -1.988412 1.124636 9 H 9 1.4430 1.100 3.522216 -0.733521 1.189223 10 H 10 1.4430 1.100 2.481002 0.408440 -0.764039 11 H 11 1.4430 1.100 1.265170 -0.855749 -0.869819 12 C 12 1.9255 1.100 0.096650 1.449726 0.230684 13 H 13 1.4430 1.100 -0.343477 1.117758 -0.701647 14 H 14 1.4430 1.100 -0.691222 1.747715 0.913861 15 H 15 1.4430 1.100 0.388873 -0.303248 1.343910 16 H 16 1.4430 1.100 1.643891 0.898816 1.607333 17 Br 17 2.0945 1.100 -2.180360 -0.984262 -0.081108 18 Cl 18 1.9735 1.100 0.966129 3.028342 -0.176687 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.13D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000292 0.000405 0.000169 Rot= 1.000000 -0.000044 -0.000007 0.000009 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8039307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1001 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1023 748. Error on total polarization charges = 0.03374 SCF Done: E(RB3LYP) = -3231.82079460 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.67333175D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.63D-02 7.31D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.73D-03 9.43D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.34D-04 1.43D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 9.01D-07 1.68D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.12D-09 5.49D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.19D-12 2.74D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 6.50D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000493330 0.000518647 0.000444085 2 6 0.000819778 0.001148473 0.000267071 3 6 0.000014561 0.000139680 -0.000028855 4 6 -0.000178787 0.000185723 -0.000240295 5 1 0.000042643 0.000011474 0.000035829 6 1 -0.000073799 -0.000051420 -0.000037946 7 1 -0.000029881 0.000091861 -0.000068591 8 1 -0.000052268 0.000011453 -0.000058173 9 1 0.000008739 -0.000061691 0.000042981 10 1 0.000117385 0.000119106 0.000109009 11 1 0.000089522 0.000171508 -0.000045887 12 6 0.000467595 0.000696327 0.000855584 13 1 -0.000032779 0.000043969 0.000115371 14 1 0.000097674 0.000100257 0.000115474 15 1 0.000034887 0.000015446 -0.000012955 16 1 0.000019387 0.000010018 0.000073258 17 35 -0.004203847 -0.003654272 -0.000553739 18 17 0.002365860 0.000503442 -0.001012221 ------------------------------------------------------------------- Cartesian Forces: Max 0.004203847 RMS 0.000889601 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: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 7.19331 # 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 1.031511 0.425246 0.838724 2 6 0 1.912577 -0.308611 -0.168853 3 6 0 2.873487 -1.289369 0.503708 4 6 0 3.730721 -2.072611 -0.488968 5 1 0 4.320916 -1.397826 -1.115352 6 1 0 4.423913 -2.743043 0.024480 7 1 0 3.107931 -2.679609 -1.151847 8 1 0 2.299060 -1.988032 1.122054 9 1 0 3.522707 -0.736244 1.191300 10 1 0 2.486425 0.414006 -0.759228 11 1 0 1.269046 -0.848104 -0.872029 12 6 0 0.098464 1.452396 0.233966 13 1 0 -0.345033 1.119682 -0.696550 14 1 0 -0.686903 1.752344 0.919248 15 1 0 0.390422 -0.302568 1.343417 16 1 0 1.644835 0.899341 1.610725 17 35 0 -2.182805 -0.986390 -0.081432 18 17 0 0.969245 3.028999 -0.178024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526446 0.000000 3 C 2.538704 1.528912 0.000000 4 C 3.909961 2.553393 1.527653 0.000000 5 H 4.238183 2.807551 2.174435 1.093627 0.000000 6 H 4.712690 3.502948 2.178681 1.092531 1.766192 7 H 4.232496 2.831391 2.174533 1.093491 1.765116 8 H 2.740596 2.153199 1.095649 2.156896 3.072821 9 H 2.771178 2.150675 1.095545 2.156954 2.528927 10 H 2.161100 1.095454 2.155530 2.793667 2.602867 11 H 2.145814 1.095281 2.159073 2.775968 3.110516 12 C 1.513719 2.560159 3.910344 5.112886 5.270059 13 H 2.175817 2.723103 4.195594 5.181273 5.318301 14 H 2.172698 3.491246 4.701177 6.010720 6.256310 15 H 1.093353 2.145682 2.800803 4.200986 4.763813 16 H 1.094037 2.167425 2.743269 4.194297 4.457564 17 Br 3.629219 4.152010 5.099046 6.026256 6.598232 18 Cl 2.795923 3.468372 4.768564 5.809377 5.631080 6 7 8 9 10 6 H 0.000000 7 H 1.766232 0.000000 8 H 2.507929 2.510612 0.000000 9 H 2.490158 3.072303 1.751879 0.000000 10 H 3.786161 3.179760 3.056814 2.490284 0.000000 11 H 3.787837 2.610404 2.517287 3.057585 1.757172 12 C 6.029519 5.296304 4.179458 4.175173 2.786942 13 H 6.179270 5.154112 4.467263 4.686987 2.918743 14 H 6.865097 6.191317 4.790357 4.897744 3.831245 15 H 4.895362 4.388795 2.555913 3.165821 3.054148 16 H 4.848341 4.751982 3.000622 2.525363 2.561348 17 Br 6.837088 5.657267 4.747503 5.851093 4.921608 18 Cl 6.729949 6.173372 5.350628 4.751028 3.078607 11 12 13 14 15 11 H 0.000000 12 C 2.808164 0.000000 13 H 2.551122 1.083166 0.000000 14 H 3.714396 1.084611 1.768598 0.000000 15 H 2.444951 2.096668 2.593290 2.358646 0.000000 16 H 3.059223 2.143035 3.054774 2.577355 1.757723 17 Br 3.543930 3.354302 2.862047 3.277155 3.019819 18 Cl 3.950120 1.847613 2.375224 2.361499 3.707985 16 17 18 16 H 0.000000 17 Br 4.590229 0.000000 18 Cl 2.862078 5.105693 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9677159 0.5803270 0.3786936 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 527.0852854968 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 527.0581061293 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.031511 0.425246 0.838724 2 C 2 1.9255 1.100 1.912577 -0.308611 -0.168853 3 C 3 1.9255 1.100 2.873487 -1.289369 0.503708 4 C 4 1.9255 1.100 3.730721 -2.072611 -0.488968 5 H 5 1.4430 1.100 4.320916 -1.397826 -1.115352 6 H 6 1.4430 1.100 4.423913 -2.743043 0.024480 7 H 7 1.4430 1.100 3.107931 -2.679609 -1.151847 8 H 8 1.4430 1.100 2.299060 -1.988032 1.122054 9 H 9 1.4430 1.100 3.522707 -0.736244 1.191300 10 H 10 1.4430 1.100 2.486425 0.414006 -0.759228 11 H 11 1.4430 1.100 1.269046 -0.848104 -0.872029 12 C 12 1.9255 1.100 0.098464 1.452396 0.233966 13 H 13 1.4430 1.100 -0.345033 1.119682 -0.696550 14 H 14 1.4430 1.100 -0.686903 1.752344 0.919248 15 H 15 1.4430 1.100 0.390422 -0.302568 1.343417 16 H 16 1.4430 1.100 1.644835 0.899341 1.610725 17 Br 17 2.0945 1.100 -2.182805 -0.986390 -0.081432 18 Cl 18 1.9735 1.100 0.969245 3.028999 -0.178024 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.13D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000291 0.000407 0.000171 Rot= 1.000000 -0.000044 -0.000007 0.000008 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8068800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 942 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 929. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 927 714. Error on total polarization charges = 0.03374 SCF Done: E(RB3LYP) = -3231.82089140 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.67161545D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.62D-02 7.29D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.74D-03 9.43D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.35D-04 1.42D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.98D-07 1.68D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.11D-09 5.45D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.17D-12 2.70D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 6.43D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000482592 0.000511120 0.000444752 2 6 0.000783412 0.001107207 0.000271704 3 6 0.000007458 0.000132692 -0.000027368 4 6 -0.000170861 0.000198016 -0.000240858 5 1 0.000041367 0.000013361 0.000035408 6 1 -0.000071496 -0.000048454 -0.000038394 7 1 -0.000027831 0.000091470 -0.000067957 8 1 -0.000050693 0.000010201 -0.000057195 9 1 0.000007174 -0.000060430 0.000042045 10 1 0.000112331 0.000114016 0.000105819 11 1 0.000085122 0.000165931 -0.000042090 12 6 0.000459658 0.000681646 0.000837121 13 1 -0.000031041 0.000042851 0.000112818 14 1 0.000095380 0.000098283 0.000111887 15 1 0.000034276 0.000016577 -0.000010048 16 1 0.000020160 0.000010808 0.000071074 17 35 -0.004096207 -0.003569160 -0.000551027 18 17 0.002319200 0.000483863 -0.000997690 ------------------------------------------------------------------- Cartesian Forces: Max 0.004096207 RMS 0.000868386 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: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 7.28554 # 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 1.033409 0.427264 0.840489 2 6 0 1.915618 -0.304289 -0.167750 3 6 0 2.873503 -1.288860 0.503592 4 6 0 3.730049 -2.071791 -0.489921 5 1 0 4.322928 -1.397021 -1.113780 6 1 0 4.420716 -2.745400 0.022769 7 1 0 3.106521 -2.675415 -1.155182 8 1 0 2.296632 -1.987701 1.119451 9 1 0 3.523137 -0.738978 1.193387 10 1 0 2.491746 0.419472 -0.754436 11 1 0 1.272816 -0.840521 -0.874114 12 6 0 0.100293 1.455076 0.237259 13 1 0 -0.346544 1.121604 -0.691436 14 1 0 -0.682580 1.756999 0.924604 15 1 0 0.391986 -0.301813 1.343045 16 1 0 1.645836 0.899914 1.614098 17 35 0 -2.185249 -0.988521 -0.081763 18 17 0 0.972378 3.029647 -0.179375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526437 0.000000 3 C 2.538607 1.528929 0.000000 4 C 3.909876 2.553432 1.527652 0.000000 5 H 4.238881 2.807877 2.174493 1.093626 0.000000 6 H 4.712569 3.502975 2.178662 1.092530 1.766192 7 H 4.231680 2.831167 2.174480 1.093490 1.765120 8 H 2.739637 2.153122 1.095647 2.156811 3.072799 9 H 2.771895 2.150759 1.095542 2.157019 2.528973 10 H 2.161156 1.095425 2.155637 2.794593 2.604227 11 H 2.145800 1.095302 2.158999 2.775179 3.109712 12 C 1.513602 2.560236 3.910347 5.112995 5.271661 13 H 2.175586 2.724848 4.196085 5.182373 5.322200 14 H 2.172530 3.491816 4.701088 6.010974 6.257632 15 H 1.093407 2.145685 2.799441 4.199435 4.763168 16 H 1.094046 2.167458 2.744289 4.195458 4.459153 17 Br 3.635211 4.158446 5.101354 6.027505 6.602143 18 Cl 2.795755 3.464819 4.767622 5.807396 5.629803 6 7 8 9 10 6 H 0.000000 7 H 1.766232 0.000000 8 H 2.507698 2.510543 0.000000 9 H 2.490326 3.072317 1.751882 0.000000 10 H 3.787002 3.180703 3.056796 2.489937 0.000000 11 H 3.787114 2.609273 2.517642 3.057583 1.757184 12 C 6.029599 5.295022 4.177905 4.176592 2.788366 13 H 6.179853 5.153258 4.464692 4.689216 2.924526 14 H 6.865022 6.191049 4.789201 4.897979 3.832036 15 H 4.893354 4.386779 2.553408 3.165062 3.054288 16 H 4.849804 4.752419 3.001089 2.527295 2.560536 17 Br 6.836397 5.656913 4.746423 5.854396 4.930438 18 Cl 6.729269 6.168833 5.349241 4.753249 3.074441 11 12 13 14 15 11 H 0.000000 12 C 2.807086 0.000000 13 H 2.550615 1.083209 0.000000 14 H 3.715652 1.084661 1.768681 0.000000 15 H 2.445784 2.096308 2.590493 2.359765 0.000000 16 H 3.059323 2.143035 3.055195 2.575174 1.757771 17 Br 3.550766 3.361048 2.864466 3.287654 3.023869 18 Cl 3.943492 1.847536 2.375371 2.361628 3.708536 16 17 18 16 H 0.000000 17 Br 4.595579 0.000000 18 Cl 2.864587 5.111342 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9677689 0.5790580 0.3782133 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 526.8186193215 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 526.7914586908 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.033409 0.427264 0.840489 2 C 2 1.9255 1.100 1.915618 -0.304289 -0.167750 3 C 3 1.9255 1.100 2.873503 -1.288860 0.503592 4 C 4 1.9255 1.100 3.730049 -2.071791 -0.489921 5 H 5 1.4430 1.100 4.322928 -1.397021 -1.113780 6 H 6 1.4430 1.100 4.420716 -2.745400 0.022769 7 H 7 1.4430 1.100 3.106521 -2.675415 -1.155182 8 H 8 1.4430 1.100 2.296632 -1.987701 1.119451 9 H 9 1.4430 1.100 3.523137 -0.738978 1.193387 10 H 10 1.4430 1.100 2.491746 0.419472 -0.754436 11 H 11 1.4430 1.100 1.272816 -0.840521 -0.874114 12 C 12 1.9255 1.100 0.100293 1.455076 0.237259 13 H 13 1.4430 1.100 -0.346544 1.121604 -0.691436 14 H 14 1.4430 1.100 -0.682580 1.756999 0.924604 15 H 15 1.4430 1.100 0.391986 -0.301813 1.343045 16 H 16 1.4430 1.100 1.645836 0.899914 1.614098 17 Br 17 2.0945 1.100 -2.185249 -0.988521 -0.081763 18 Cl 18 1.9735 1.100 0.972378 3.029647 -0.179375 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.13D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000290 0.000409 0.000172 Rot= 1.000000 -0.000044 -0.000007 0.000008 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8098347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1311. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 987 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 32. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1108 578. Error on total polarization charges = 0.03374 SCF Done: E(RB3LYP) = -3231.82098575 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.66987753D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.61D-02 7.27D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.74D-03 9.43D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.36D-04 1.41D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.95D-07 1.68D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.10D-09 5.41D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.14D-12 2.66D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 6.36D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000471576 0.000503403 0.000444987 2 6 0.000747332 0.001066101 0.000275902 3 6 0.000000479 0.000125631 -0.000025766 4 6 -0.000163148 0.000209678 -0.000241160 5 1 0.000040050 0.000015182 0.000034955 6 1 -0.000069174 -0.000045528 -0.000038813 7 1 -0.000025838 0.000090993 -0.000067250 8 1 -0.000049116 0.000008960 -0.000056173 9 1 0.000005659 -0.000059152 0.000041091 10 1 0.000107356 0.000108994 0.000102637 11 1 0.000080865 0.000160399 -0.000038446 12 6 0.000451364 0.000666716 0.000818042 13 1 -0.000029247 0.000041752 0.000110273 14 1 0.000093025 0.000096265 0.000108252 15 1 0.000033636 0.000017655 -0.000007188 16 1 0.000020885 0.000011615 0.000068881 17 35 -0.003987297 -0.003483324 -0.000547758 18 17 0.002271594 0.000464659 -0.000982467 ------------------------------------------------------------------- Cartesian Forces: Max 0.003987297 RMS 0.000846952 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: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 7.37777 # 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 1.035313 0.429304 0.842301 2 6 0 1.918594 -0.300018 -0.166603 3 6 0 2.873492 -1.288366 0.503479 4 6 0 3.729390 -2.070903 -0.490900 5 1 0 4.324929 -1.396107 -1.112189 6 1 0 4.417544 -2.747680 0.020994 7 1 0 3.105167 -2.671135 -1.158574 8 1 0 2.294215 -1.987421 1.116827 9 1 0 3.523505 -0.741723 1.195484 10 1 0 2.496968 0.424838 -0.749662 11 1 0 1.276482 -0.833001 -0.876077 12 6 0 0.102135 1.457767 0.240560 13 1 0 -0.348008 1.123525 -0.686309 14 1 0 -0.678255 1.761679 0.929926 15 1 0 0.393563 -0.300983 1.342797 16 1 0 1.646896 0.900538 1.617452 17 35 0 -2.187690 -0.990656 -0.082101 18 17 0 0.975528 3.030285 -0.180741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526428 0.000000 3 C 2.538522 1.528944 0.000000 4 C 3.909797 2.553465 1.527650 0.000000 5 H 4.239544 2.808201 2.174549 1.093625 0.000000 6 H 4.712459 3.502998 2.178644 1.092529 1.766191 7 H 4.230900 2.830928 2.174429 1.093490 1.765125 8 H 2.738752 2.153047 1.095644 2.156730 3.072778 9 H 2.772570 2.150843 1.095539 2.157081 2.529002 10 H 2.161204 1.095396 2.155737 2.795451 2.605515 11 H 2.145787 1.095323 2.158928 2.774440 3.108998 12 C 1.513488 2.560296 3.910344 5.113073 5.273189 13 H 2.175354 2.726546 4.196531 5.183409 5.325999 14 H 2.172376 3.492363 4.701014 6.011220 6.258890 15 H 1.093462 2.145695 2.798111 4.197952 4.762551 16 H 1.094054 2.167489 2.745318 4.196593 4.460648 17 Br 3.641230 4.164816 5.103636 6.028755 6.606034 18 Cl 2.795584 3.461285 4.766673 5.805349 5.628413 6 7 8 9 10 6 H 0.000000 7 H 1.766231 0.000000 8 H 2.507463 2.510489 0.000000 9 H 2.490501 3.072332 1.751886 0.000000 10 H 3.787796 3.181535 3.056777 2.489626 0.000000 11 H 3.786423 2.608185 2.517962 3.057582 1.757193 12 C 6.029656 5.293733 4.176407 4.177967 2.789750 13 H 6.180372 5.152368 4.462132 4.691365 2.930199 14 H 6.864958 6.190796 4.788138 4.898197 3.832780 15 H 4.891413 4.384892 2.551003 3.164252 3.054426 16 H 4.851254 4.752865 3.001658 2.529178 2.559716 17 Br 6.835707 5.656602 4.745360 5.857640 4.939159 18 Cl 6.728526 6.164228 5.347896 4.755443 3.070310 11 12 13 14 15 11 H 0.000000 12 C 2.805992 0.000000 13 H 2.550093 1.083251 0.000000 14 H 3.716855 1.084710 1.768762 0.000000 15 H 2.446629 2.095962 2.587744 2.360896 0.000000 16 H 3.059420 2.143040 3.055598 2.573049 1.757820 17 Br 3.557492 3.367817 2.866925 3.298172 3.028011 18 Cl 3.936883 1.847464 2.375517 2.361767 3.709070 16 17 18 16 H 0.000000 17 Br 4.600994 0.000000 18 Cl 2.867064 5.116996 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9678350 0.5777895 0.3777352 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 526.5529570567 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 526.5258151226 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.035313 0.429304 0.842301 2 C 2 1.9255 1.100 1.918594 -0.300018 -0.166603 3 C 3 1.9255 1.100 2.873492 -1.288366 0.503479 4 C 4 1.9255 1.100 3.729390 -2.070903 -0.490900 5 H 5 1.4430 1.100 4.324929 -1.396107 -1.112189 6 H 6 1.4430 1.100 4.417544 -2.747680 0.020994 7 H 7 1.4430 1.100 3.105167 -2.671135 -1.158574 8 H 8 1.4430 1.100 2.294215 -1.987421 1.116827 9 H 9 1.4430 1.100 3.523505 -0.741723 1.195484 10 H 10 1.4430 1.100 2.496968 0.424838 -0.749662 11 H 11 1.4430 1.100 1.276482 -0.833001 -0.876077 12 C 12 1.9255 1.100 0.102135 1.457767 0.240560 13 H 13 1.4430 1.100 -0.348008 1.123525 -0.686309 14 H 14 1.4430 1.100 -0.678255 1.761679 0.929926 15 H 15 1.4430 1.100 0.393563 -0.300983 1.342797 16 H 16 1.4430 1.100 1.646896 0.900538 1.617452 17 Br 17 2.0945 1.100 -2.187690 -0.990656 -0.082101 18 Cl 18 1.9735 1.100 0.975528 3.030285 -0.180741 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.13D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000289 0.000411 0.000174 Rot= 1.000000 -0.000044 -0.000007 0.000007 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8137827. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1097 58. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1094 572. Error on total polarization charges = 0.03374 SCF Done: E(RB3LYP) = -3231.82107763 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.66812476D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.60D-02 7.25D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.74D-03 9.44D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.36D-04 1.41D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.93D-07 1.67D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.09D-09 5.36D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.12D-12 2.63D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 6.30D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460216 0.000495381 0.000444649 2 6 0.000711955 0.001025530 0.000279583 3 6 -0.000006353 0.000118523 -0.000024075 4 6 -0.000155640 0.000220663 -0.000241166 5 1 0.000038700 0.000016931 0.000034474 6 1 -0.000066836 -0.000042652 -0.000039194 7 1 -0.000023904 0.000090427 -0.000066472 8 1 -0.000047561 0.000007739 -0.000055129 9 1 0.000004193 -0.000057881 0.000040139 10 1 0.000102515 0.000104088 0.000099511 11 1 0.000076742 0.000154941 -0.000035006 12 6 0.000442755 0.000651577 0.000798401 13 1 -0.000027480 0.000040650 0.000107646 14 1 0.000090622 0.000094229 0.000104603 15 1 0.000032949 0.000018649 -0.000004442 16 1 0.000021527 0.000012395 0.000066704 17 35 -0.003877454 -0.003396990 -0.000543664 18 17 0.002223055 0.000445801 -0.000966563 ------------------------------------------------------------------- Cartesian Forces: Max 0.003877454 RMS 0.000825355 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: 81 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 7.46999 # 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 1.037220 0.431366 0.844160 2 6 0 1.921506 -0.295798 -0.165410 3 6 0 2.873452 -1.287888 0.503371 4 6 0 3.728744 -2.069945 -0.491905 5 1 0 4.326919 -1.395081 -1.110579 6 1 0 4.414401 -2.749881 0.019153 7 1 0 3.103870 -2.666768 -1.162020 8 1 0 2.291808 -1.987193 1.114184 9 1 0 3.523811 -0.744482 1.197593 10 1 0 2.502092 0.430106 -0.744904 11 1 0 1.280046 -0.825543 -0.877922 12 6 0 0.103992 1.460468 0.243870 13 1 0 -0.349425 1.125444 -0.681171 14 1 0 -0.673931 1.766384 0.935211 15 1 0 0.395152 -0.300078 1.342673 16 1 0 1.648011 0.901214 1.620787 17 35 0 -2.190129 -0.992795 -0.082445 18 17 0 0.978694 3.030915 -0.182121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526421 0.000000 3 C 2.538448 1.528958 0.000000 4 C 3.909722 2.553489 1.527649 0.000000 5 H 4.240169 2.808519 2.174602 1.093624 0.000000 6 H 4.712359 3.503015 2.178628 1.092529 1.766191 7 H 4.230158 2.830675 2.174381 1.093490 1.765130 8 H 2.737943 2.152975 1.095641 2.156653 3.072758 9 H 2.773205 2.150924 1.095537 2.157140 2.529016 10 H 2.161244 1.095368 2.155830 2.796237 2.606726 11 H 2.145775 1.095342 2.158859 2.773746 3.108366 12 C 1.513378 2.560339 3.910334 5.113121 5.274638 13 H 2.175123 2.728198 4.196932 5.184380 5.329693 14 H 2.172235 3.492887 4.700957 6.011459 6.260082 15 H 1.093516 2.145714 2.796814 4.196540 4.761961 16 H 1.094062 2.167518 2.746359 4.197702 4.462049 17 Br 3.647274 4.171118 5.105889 6.030005 6.609902 18 Cl 2.795412 3.457772 4.765718 5.803233 5.626907 6 7 8 9 10 6 H 0.000000 7 H 1.766231 0.000000 8 H 2.507227 2.510452 0.000000 9 H 2.490683 3.072346 1.751890 0.000000 10 H 3.788539 3.182256 3.056757 2.489350 0.000000 11 H 3.785763 2.607135 2.518248 3.057583 1.757198 12 C 6.029691 5.292436 4.174967 4.179301 2.791094 13 H 6.180828 5.151440 4.459587 4.693435 2.935763 14 H 6.864907 6.190558 4.787169 4.898401 3.833478 15 H 4.889541 4.383135 2.548700 3.163392 3.054562 16 H 4.852695 4.753319 3.002335 2.531014 2.558884 17 Br 6.835020 5.656332 4.744313 5.860824 4.947771 18 Cl 6.727719 6.159559 5.346595 4.757610 3.066214 11 12 13 14 15 11 H 0.000000 12 C 2.804883 0.000000 13 H 2.549556 1.083295 0.000000 14 H 3.718006 1.084759 1.768841 0.000000 15 H 2.447488 2.095630 2.585043 2.362039 0.000000 16 H 3.059515 2.143049 3.055983 2.570982 1.757869 17 Br 3.564109 3.374606 2.869425 3.308708 3.032242 18 Cl 3.930295 1.847397 2.375662 2.361914 3.709586 16 17 18 16 H 0.000000 17 Br 4.606471 0.000000 18 Cl 2.869510 5.122657 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9679143 0.5765217 0.3772596 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 526.2883571866 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 526.2612339038 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.037220 0.431366 0.844160 2 C 2 1.9255 1.100 1.921506 -0.295798 -0.165410 3 C 3 1.9255 1.100 2.873452 -1.287888 0.503371 4 C 4 1.9255 1.100 3.728744 -2.069945 -0.491905 5 H 5 1.4430 1.100 4.326919 -1.395081 -1.110579 6 H 6 1.4430 1.100 4.414401 -2.749881 0.019153 7 H 7 1.4430 1.100 3.103870 -2.666768 -1.162020 8 H 8 1.4430 1.100 2.291808 -1.987193 1.114184 9 H 9 1.4430 1.100 3.523811 -0.744482 1.197593 10 H 10 1.4430 1.100 2.502092 0.430106 -0.744904 11 H 11 1.4430 1.100 1.280046 -0.825543 -0.877922 12 C 12 1.9255 1.100 0.103992 1.460468 0.243870 13 H 13 1.4430 1.100 -0.349425 1.125444 -0.681171 14 H 14 1.4430 1.100 -0.673931 1.766384 0.935211 15 H 15 1.4430 1.100 0.395152 -0.300078 1.342673 16 H 16 1.4430 1.100 1.648011 0.901214 1.620787 17 Br 17 2.0945 1.100 -2.190129 -0.992795 -0.082445 18 Cl 18 1.9735 1.100 0.978694 3.030915 -0.182121 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.13D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000288 0.000413 0.000175 Rot= 1.000000 -0.000044 -0.000006 0.000007 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8147712. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1006 735. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 999 353. Error on total polarization charges = 0.03374 SCF Done: E(RB3LYP) = -3231.82116705 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.66636264D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.60D-02 7.23D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.75D-03 9.44D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.37D-04 1.40D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.90D-07 1.67D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.08D-09 5.32D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.10D-12 2.60D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 6.24D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000448465 0.000486979 0.000443606 2 6 0.000677583 0.000985787 0.000282675 3 6 -0.000013027 0.000111409 -0.000022337 4 6 -0.000148318 0.000230930 -0.000240847 5 1 0.000037331 0.000018597 0.000033974 6 1 -0.000064491 -0.000039834 -0.000039529 7 1 -0.000022028 0.000089774 -0.000065623 8 1 -0.000046047 0.000006546 -0.000054086 9 1 0.000002772 -0.000056639 0.000039204 10 1 0.000097845 0.000099330 0.000096467 11 1 0.000072984 0.000149633 -0.000031873 12 6 0.000433822 0.000636296 0.000778265 13 1 -0.000025750 0.000039568 0.000104959 14 1 0.000088261 0.000092229 0.000100988 15 1 0.000032369 0.000019506 -0.000001839 16 1 0.000022052 0.000013118 0.000064565 17 35 -0.003767464 -0.003310504 -0.000538557 18 17 0.002173641 0.000427275 -0.000950012 ------------------------------------------------------------------- Cartesian Forces: Max 0.003767464 RMS 0.000803701 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: 82 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 7.56222 # 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 1.039130 0.433448 0.846065 2 6 0 1.924355 -0.291628 -0.164172 3 6 0 2.873382 -1.287428 0.503268 4 6 0 3.728111 -2.068919 -0.492935 5 1 0 4.328895 -1.393942 -1.108951 6 1 0 4.411289 -2.752002 0.017245 7 1 0 3.102630 -2.662317 -1.165521 8 1 0 2.289409 -1.987019 1.111518 9 1 0 3.524053 -0.747256 1.199716 10 1 0 2.507124 0.435278 -0.740157 11 1 0 1.283518 -0.818144 -0.879659 12 6 0 0.105861 1.463178 0.247184 13 1 0 -0.350795 1.127361 -0.676024 14 1 0 -0.669606 1.771117 0.940459 15 1 0 0.396754 -0.299102 1.342673 16 1 0 1.649180 0.901941 1.624101 17 35 0 -2.192563 -0.994936 -0.082795 18 17 0 0.981875 3.031534 -0.183515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526413 0.000000 3 C 2.538386 1.528969 0.000000 4 C 3.909652 2.553504 1.527648 0.000000 5 H 4.240754 2.808828 2.174652 1.093623 0.000000 6 H 4.712270 3.503026 2.178613 1.092528 1.766191 7 H 4.229452 2.830406 2.174334 1.093490 1.765135 8 H 2.737211 2.152906 1.095638 2.156581 3.072740 9 H 2.773801 2.151004 1.095535 2.157197 2.529014 10 H 2.161275 1.095340 2.155915 2.796951 2.607855 11 H 2.145771 1.095360 2.158792 2.773090 3.107803 12 C 1.513272 2.560367 3.910318 5.113138 5.276008 13 H 2.174893 2.729804 4.197292 5.185287 5.333282 14 H 2.172107 3.493388 4.700915 6.011690 6.261205 15 H 1.093571 2.145741 2.795546 4.195193 4.761393 16 H 1.094069 2.167545 2.747412 4.198786 4.463354 17 Br 3.653341 4.177354 5.108114 6.031255 6.613745 18 Cl 2.795239 3.454280 4.764756 5.801049 5.625283 6 7 8 9 10 6 H 0.000000 7 H 1.766230 0.000000 8 H 2.506992 2.510431 0.000000 9 H 2.490869 3.072360 1.751895 0.000000 10 H 3.789229 3.182869 3.056735 2.489104 0.000000 11 H 3.785128 2.606119 2.518507 3.057584 1.757196 12 C 6.029704 5.291131 4.173586 4.180595 2.792398 13 H 6.181224 5.150476 4.457056 4.695427 2.941223 14 H 6.864869 6.190335 4.786295 4.898591 3.834130 15 H 4.887737 4.381505 2.546496 3.162479 3.054694 16 H 4.854125 4.753782 3.003119 2.532805 2.558038 17 Br 6.834336 5.656105 4.743278 5.863947 4.956279 18 Cl 6.726847 6.154825 5.345338 4.759753 3.062152 11 12 13 14 15 11 H 0.000000 12 C 2.803762 0.000000 13 H 2.549007 1.083338 0.000000 14 H 3.719112 1.084807 1.768920 0.000000 15 H 2.448370 2.095315 2.582395 2.363198 0.000000 16 H 3.059610 2.143063 3.056352 2.568969 1.757918 17 Br 3.570629 3.381415 2.871964 3.319261 3.036562 18 Cl 3.923726 1.847334 2.375805 2.362067 3.710088 16 17 18 16 H 0.000000 17 Br 4.612009 0.000000 18 Cl 2.871923 5.128320 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9680068 0.5752549 0.3767865 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 526.0248650448 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 525.9977603670 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.039130 0.433448 0.846065 2 C 2 1.9255 1.100 1.924355 -0.291628 -0.164172 3 C 3 1.9255 1.100 2.873382 -1.287428 0.503268 4 C 4 1.9255 1.100 3.728111 -2.068919 -0.492935 5 H 5 1.4430 1.100 4.328895 -1.393942 -1.108951 6 H 6 1.4430 1.100 4.411289 -2.752002 0.017245 7 H 7 1.4430 1.100 3.102630 -2.662317 -1.165521 8 H 8 1.4430 1.100 2.289409 -1.987019 1.111518 9 H 9 1.4430 1.100 3.524053 -0.747256 1.199716 10 H 10 1.4430 1.100 2.507124 0.435278 -0.740157 11 H 11 1.4430 1.100 1.283518 -0.818144 -0.879659 12 C 12 1.9255 1.100 0.105861 1.463178 0.247184 13 H 13 1.4430 1.100 -0.350795 1.127361 -0.676024 14 H 14 1.4430 1.100 -0.669606 1.771117 0.940459 15 H 15 1.4430 1.100 0.396754 -0.299102 1.342673 16 H 16 1.4430 1.100 1.649180 0.901941 1.624101 17 Br 17 2.0945 1.100 -2.192563 -0.994936 -0.082795 18 Cl 18 1.9735 1.100 0.981875 3.031534 -0.183515 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.14D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000287 0.000415 0.000176 Rot= 1.000000 -0.000044 -0.000006 0.000006 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8167500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1527 86. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 541 510. Error on total polarization charges = 0.03373 SCF Done: E(RB3LYP) = -3231.82125404 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.66459484D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.59D-02 7.21D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.75D-03 9.44D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.38D-04 1.40D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.87D-07 1.66D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.07D-09 5.27D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.07D-12 2.56D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 6.18D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000436635 0.000478119 0.000441605 2 6 0.000644991 0.000947389 0.000284961 3 6 -0.000019452 0.000104305 -0.000020587 4 6 -0.000141123 0.000240419 -0.000240163 5 1 0.000035960 0.000020173 0.000033463 6 1 -0.000062148 -0.000037093 -0.000039811 7 1 -0.000020209 0.000089039 -0.000064710 8 1 -0.000044606 0.000005390 -0.000053078 9 1 0.000001399 -0.000055456 0.000038307 10 1 0.000093441 0.000094807 0.000093609 11 1 0.000069320 0.000144398 -0.000028993 12 6 0.000424661 0.000620950 0.000757974 13 1 -0.000024157 0.000038567 0.000102264 14 1 0.000086136 0.000090367 0.000097531 15 1 0.000031737 0.000020220 0.000000574 16 1 0.000022486 0.000013777 0.000062440 17 35 -0.003658629 -0.003224412 -0.000532441 18 17 0.002123557 0.000409040 -0.000932944 ------------------------------------------------------------------- Cartesian Forces: Max 0.003658629 RMS 0.000782183 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: 83 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 7.65445 # 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 1.041041 0.435549 0.848012 2 6 0 1.927144 -0.287507 -0.162892 3 6 0 2.873284 -1.286986 0.503170 4 6 0 3.727493 -2.067824 -0.493990 5 1 0 4.330856 -1.392689 -1.107304 6 1 0 4.408211 -2.754039 0.015270 7 1 0 3.101448 -2.657781 -1.169073 8 1 0 2.287016 -1.986901 1.108830 9 1 0 3.524230 -0.750048 1.201853 10 1 0 2.512068 0.440358 -0.735420 11 1 0 1.286902 -0.810802 -0.881294 12 6 0 0.107742 1.465898 0.250503 13 1 0 -0.352126 1.129280 -0.670869 14 1 0 -0.665274 1.775880 0.945674 15 1 0 0.398368 -0.298060 1.342791 16 1 0 1.650399 0.902718 1.627395 17 35 0 -2.194994 -0.997081 -0.083150 18 17 0 0.985070 3.032144 -0.184923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526406 0.000000 3 C 2.538337 1.528979 0.000000 4 C 3.909586 2.553509 1.527648 0.000000 5 H 4.241297 2.809123 2.174699 1.093622 0.000000 6 H 4.712193 3.503030 2.178599 1.092527 1.766191 7 H 4.228782 2.830122 2.174290 1.093490 1.765140 8 H 2.736556 2.152841 1.095635 2.156514 3.072722 9 H 2.774359 2.151082 1.095532 2.157251 2.529000 10 H 2.161297 1.095313 2.155991 2.797591 2.608898 11 H 2.145772 1.095377 2.158726 2.772471 3.107303 12 C 1.513170 2.560380 3.910297 5.113125 5.277296 13 H 2.174668 2.731373 4.197615 5.186140 5.336771 14 H 2.171989 3.493869 4.700888 6.011912 6.262258 15 H 1.093625 2.145775 2.794306 4.193912 4.760845 16 H 1.094075 2.167568 2.748478 4.199846 4.464563 17 Br 3.659428 4.183524 5.110308 6.032505 6.617561 18 Cl 2.795066 3.450807 4.763791 5.798799 5.623542 6 7 8 9 10 6 H 0.000000 7 H 1.766229 0.000000 8 H 2.506760 2.510423 0.000000 9 H 2.491061 3.072374 1.751901 0.000000 10 H 3.789864 3.183377 3.056712 2.488888 0.000000 11 H 3.784518 2.605135 2.518736 3.057586 1.757189 12 C 6.029696 5.289820 4.172263 4.181850 2.793664 13 H 6.181567 5.149487 4.454546 4.697350 2.946589 14 H 6.864843 6.190129 4.785515 4.898763 3.834736 15 H 4.885999 4.379998 2.544388 3.161513 3.054824 16 H 4.855548 4.754254 3.004012 2.534554 2.557175 17 Br 6.833660 5.655921 4.742253 5.867007 4.964687 18 Cl 6.725912 6.150029 5.344125 4.761875 3.058125 11 12 13 14 15 11 H 0.000000 12 C 2.802631 0.000000 13 H 2.548452 1.083382 0.000000 14 H 3.720178 1.084853 1.769001 0.000000 15 H 2.449275 2.095018 2.579800 2.364373 0.000000 16 H 3.059706 2.143080 3.056706 2.567002 1.757967 17 Br 3.577056 3.388241 2.874541 3.329840 3.040964 18 Cl 3.917176 1.847275 2.375947 2.362220 3.710577 16 17 18 16 H 0.000000 17 Br 4.617602 0.000000 18 Cl 2.874302 5.133986 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9681123 0.5739895 0.3763159 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 525.7625376508 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 525.7354515306 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.041041 0.435549 0.848012 2 C 2 1.9255 1.100 1.927144 -0.287507 -0.162892 3 C 3 1.9255 1.100 2.873284 -1.286986 0.503170 4 C 4 1.9255 1.100 3.727493 -2.067824 -0.493990 5 H 5 1.4430 1.100 4.330856 -1.392689 -1.107304 6 H 6 1.4430 1.100 4.408211 -2.754039 0.015270 7 H 7 1.4430 1.100 3.101448 -2.657781 -1.169073 8 H 8 1.4430 1.100 2.287016 -1.986901 1.108830 9 H 9 1.4430 1.100 3.524230 -0.750048 1.201853 10 H 10 1.4430 1.100 2.512068 0.440358 -0.735420 11 H 11 1.4430 1.100 1.286902 -0.810802 -0.881294 12 C 12 1.9255 1.100 0.107742 1.465898 0.250503 13 H 13 1.4430 1.100 -0.352126 1.129280 -0.670869 14 H 14 1.4430 1.100 -0.665274 1.775880 0.945674 15 H 15 1.4430 1.100 0.398368 -0.298060 1.342791 16 H 16 1.4430 1.100 1.650399 0.902718 1.627395 17 Br 17 2.0945 1.100 -2.194994 -0.997081 -0.083150 18 Cl 18 1.9735 1.100 0.985070 3.032144 -0.184923 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.14D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000286 0.000417 0.000177 Rot= 1.000000 -0.000044 -0.000006 0.000006 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8187312. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 899 626. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 995 201. Error on total polarization charges = 0.03373 SCF Done: E(RB3LYP) = -3231.82133865 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.66282158D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.58D-02 7.19D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.75D-03 9.45D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.39D-04 1.39D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.84D-07 1.66D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.05D-09 5.22D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.05D-12 2.53D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.99D-15 9.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000424773 0.000468873 0.000438670 2 6 0.000613995 0.000910282 0.000286413 3 6 -0.000025594 0.000097280 -0.000018916 4 6 -0.000133998 0.000249077 -0.000239104 5 1 0.000034611 0.000021644 0.000032949 6 1 -0.000059818 -0.000034443 -0.000040030 7 1 -0.000018441 0.000088226 -0.000063739 8 1 -0.000043239 0.000004282 -0.000052116 9 1 0.000000075 -0.000054329 0.000037444 10 1 0.000089267 0.000090453 0.000090824 11 1 0.000065769 0.000139305 -0.000026282 12 6 0.000415440 0.000605934 0.000738067 13 1 -0.000022755 0.000037624 0.000099666 14 1 0.000084108 0.000088669 0.000094298 15 1 0.000030956 0.000020827 0.000002724 16 1 0.000022814 0.000014328 0.000060372 17 35 -0.003551201 -0.003139281 -0.000525553 18 17 0.002073238 0.000391250 -0.000915687 ------------------------------------------------------------------- Cartesian Forces: Max 0.003551201 RMS 0.000760911 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: 84 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 7.74668 # 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 1.042952 0.437666 0.850001 2 6 0 1.929874 -0.283436 -0.161571 3 6 0 2.873154 -1.286563 0.503076 4 6 0 3.726889 -2.066660 -0.495068 5 1 0 4.332802 -1.391323 -1.105638 6 1 0 4.405170 -2.755994 0.013230 7 1 0 3.100326 -2.653164 -1.172675 8 1 0 2.284626 -1.986838 1.106116 9 1 0 3.524341 -0.752859 1.204007 10 1 0 2.516928 0.445345 -0.730693 11 1 0 1.290200 -0.803517 -0.882832 12 6 0 0.109635 1.468627 0.253827 13 1 0 -0.353425 1.131204 -0.665702 14 1 0 -0.660928 1.780680 0.950865 15 1 0 0.399989 -0.296953 1.343019 16 1 0 1.651666 0.903540 1.630669 17 35 0 -2.197419 -0.999227 -0.083511 18 17 0 0.988277 3.032743 -0.186343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526400 0.000000 3 C 2.538299 1.528986 0.000000 4 C 3.909523 2.553501 1.527647 0.000000 5 H 4.241796 2.809402 2.174743 1.093621 0.000000 6 H 4.712128 3.503025 2.178588 1.092526 1.766191 7 H 4.228148 2.829823 2.174247 1.093490 1.765145 8 H 2.735977 2.152780 1.095631 2.156452 3.072706 9 H 2.774880 2.151159 1.095530 2.157302 2.528973 10 H 2.161309 1.095287 2.156059 2.798159 2.609853 11 H 2.145780 1.095392 2.158661 2.771884 3.106861 12 C 1.513072 2.560381 3.910274 5.113084 5.278504 13 H 2.174447 2.732912 4.197911 5.186946 5.340169 14 H 2.171882 3.494331 4.700876 6.012128 6.263238 15 H 1.093679 2.145816 2.793095 4.192695 4.760313 16 H 1.094082 2.167588 2.749555 4.200880 4.465676 17 Br 3.665530 4.189631 5.112471 6.033756 6.621350 18 Cl 2.794893 3.447356 4.762822 5.796483 5.621682 6 7 8 9 10 6 H 0.000000 7 H 1.766228 0.000000 8 H 2.506533 2.510428 0.000000 9 H 2.491256 3.072387 1.751907 0.000000 10 H 3.790442 3.183781 3.056689 2.488702 0.000000 11 H 3.783930 2.604181 2.518937 3.057588 1.757175 12 C 6.029671 5.288507 4.170998 4.183068 2.794897 13 H 6.181867 5.148481 4.452060 4.699210 2.951873 14 H 6.864832 6.189946 4.784829 4.898916 3.835300 15 H 4.884331 4.378615 2.542379 3.160498 3.054950 16 H 4.856962 4.754734 3.005010 2.536259 2.556296 17 Br 6.832991 5.655783 4.741236 5.870003 4.972998 18 Cl 6.724914 6.145173 5.342955 4.763977 3.054132 11 12 13 14 15 11 H 0.000000 12 C 2.801494 0.000000 13 H 2.547900 1.083426 0.000000 14 H 3.721212 1.084899 1.769086 0.000000 15 H 2.450203 2.094736 2.577252 2.365564 0.000000 16 H 3.059802 2.143100 3.057047 2.565073 1.758017 17 Br 3.583393 3.395085 2.877152 3.340452 3.045440 18 Cl 3.910646 1.847220 2.376089 2.362368 3.711053 16 17 18 16 H 0.000000 17 Br 4.623245 0.000000 18 Cl 2.876651 5.139652 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9682305 0.5727258 0.3758480 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 525.5014205392 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 525.4743529312 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.042952 0.437666 0.850001 2 C 2 1.9255 1.100 1.929874 -0.283436 -0.161571 3 C 3 1.9255 1.100 2.873154 -1.286563 0.503076 4 C 4 1.9255 1.100 3.726889 -2.066660 -0.495068 5 H 5 1.4430 1.100 4.332802 -1.391323 -1.105638 6 H 6 1.4430 1.100 4.405170 -2.755994 0.013230 7 H 7 1.4430 1.100 3.100326 -2.653164 -1.172675 8 H 8 1.4430 1.100 2.284626 -1.986838 1.106116 9 H 9 1.4430 1.100 3.524341 -0.752859 1.204007 10 H 10 1.4430 1.100 2.516928 0.445345 -0.730693 11 H 11 1.4430 1.100 1.290200 -0.803517 -0.882832 12 C 12 1.9255 1.100 0.109635 1.468627 0.253827 13 H 13 1.4430 1.100 -0.353425 1.131204 -0.665702 14 H 14 1.4430 1.100 -0.660928 1.780680 0.950865 15 H 15 1.4430 1.100 0.399989 -0.296953 1.343019 16 H 16 1.4430 1.100 1.651666 0.903540 1.630669 17 Br 17 2.0945 1.100 -2.197419 -0.999227 -0.083511 18 Cl 18 1.9735 1.100 0.988277 3.032743 -0.186343 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.14D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000285 0.000419 0.000178 Rot= 1.000000 -0.000044 -0.000006 0.000005 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8167500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 949 342. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1032 750. Error on total polarization charges = 0.03373 SCF Done: E(RB3LYP) = -3231.82142092 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.66104179D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.57D-02 7.17D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.76D-03 9.45D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.39D-04 1.38D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.81D-07 1.65D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.04D-09 5.17D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.03D-12 2.49D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.94D-15 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412793 0.000459275 0.000434895 2 6 0.000584527 0.000874542 0.000287033 3 6 -0.000031469 0.000090397 -0.000017400 4 6 -0.000126924 0.000256885 -0.000237665 5 1 0.000033301 0.000023001 0.000032443 6 1 -0.000057514 -0.000031891 -0.000040172 7 1 -0.000016719 0.000087337 -0.000062720 8 1 -0.000041943 0.000003229 -0.000051201 9 1 -0.000001205 -0.000053245 0.000036604 10 1 0.000085308 0.000086289 0.000088124 11 1 0.000062711 0.000134533 -0.000023935 12 6 0.000406178 0.000591583 0.000718982 13 1 -0.000021570 0.000036762 0.000097221 14 1 0.000082343 0.000087025 0.000091307 15 1 0.000030106 0.000021318 0.000004606 16 1 0.000023029 0.000014732 0.000058386 17 35 -0.003446071 -0.003055872 -0.000517938 18 17 0.002023121 0.000374097 -0.000898570 ------------------------------------------------------------------- Cartesian Forces: Max 0.003446071 RMS 0.000740062 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: 85 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 7.83891 # 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 1.044861 0.439796 0.852025 2 6 0 1.932548 -0.279413 -0.160213 3 6 0 2.872995 -1.286160 0.502987 4 6 0 3.726301 -2.065429 -0.496169 5 1 0 4.334732 -1.389844 -1.103953 6 1 0 4.402167 -2.757864 0.011127 7 1 0 3.099266 -2.648469 -1.176324 8 1 0 2.282238 -1.986832 1.103376 9 1 0 3.524384 -0.755691 1.206177 10 1 0 2.521709 0.450244 -0.725973 11 1 0 1.293421 -0.796288 -0.884281 12 6 0 0.111538 1.471369 0.257159 13 1 0 -0.354702 1.133138 -0.660517 14 1 0 -0.656560 1.785522 0.956041 15 1 0 0.401611 -0.295788 1.343348 16 1 0 1.652975 0.904401 1.633924 17 35 0 -2.199839 -1.001376 -0.083877 18 17 0 0.991495 3.033333 -0.187776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526393 0.000000 3 C 2.538273 1.528991 0.000000 4 C 3.909463 2.553482 1.527647 0.000000 5 H 4.242251 2.809661 2.174783 1.093619 0.000000 6 H 4.712075 3.503013 2.178579 1.092525 1.766191 7 H 4.227548 2.829512 2.174205 1.093490 1.765149 8 H 2.735471 2.152723 1.095628 2.156395 3.072691 9 H 2.775365 2.151234 1.095529 2.157352 2.528936 10 H 2.161312 1.095260 2.156118 2.798653 2.610717 11 H 2.145797 1.095407 2.158597 2.771327 3.106468 12 C 1.512977 2.560374 3.910248 5.113018 5.279634 13 H 2.174231 2.734432 4.198187 5.187719 5.343489 14 H 2.171780 3.494776 4.700877 6.012338 6.264146 15 H 1.093733 2.145864 2.791913 4.191541 4.759799 16 H 1.094087 2.167603 2.750641 4.201889 4.466694 17 Br 3.671643 4.195674 5.114602 6.035009 6.625110 18 Cl 2.794721 3.443926 4.761850 5.794104 5.619708 6 7 8 9 10 6 H 0.000000 7 H 1.766228 0.000000 8 H 2.506312 2.510444 0.000000 9 H 2.491455 3.072401 1.751915 0.000000 10 H 3.790962 3.184087 3.056665 2.488542 0.000000 11 H 3.783364 2.603256 2.519113 3.057591 1.757156 12 C 6.029631 5.287197 4.169793 4.184251 2.796099 13 H 6.182137 5.147476 4.449604 4.701014 2.957089 14 H 6.864834 6.189789 4.784234 4.899043 3.835823 15 H 4.882733 4.377350 2.540467 3.159437 3.055073 16 H 4.858365 4.755222 3.006107 2.537921 2.555401 17 Br 6.832333 5.655693 4.740222 5.872932 4.981215 18 Cl 6.723854 6.140261 5.341830 4.766061 3.050174 11 12 13 14 15 11 H 0.000000 12 C 2.800357 0.000000 13 H 2.547364 1.083470 0.000000 14 H 3.722224 1.084944 1.769176 0.000000 15 H 2.451154 2.094467 2.574746 2.366767 0.000000 16 H 3.059898 2.143121 3.057376 2.563172 1.758067 17 Br 3.589648 3.401945 2.879791 3.351111 3.049978 18 Cl 3.904135 1.847166 2.376230 2.362506 3.711516 16 17 18 16 H 0.000000 17 Br 4.628931 0.000000 18 Cl 2.878976 5.145316 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9683608 0.5714642 0.3753828 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 525.2415507308 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 525.2145015925 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.044861 0.439796 0.852025 2 C 2 1.9255 1.100 1.932548 -0.279413 -0.160213 3 C 3 1.9255 1.100 2.872995 -1.286160 0.502987 4 C 4 1.9255 1.100 3.726301 -2.065429 -0.496169 5 H 5 1.4430 1.100 4.334732 -1.389844 -1.103953 6 H 6 1.4430 1.100 4.402167 -2.757864 0.011127 7 H 7 1.4430 1.100 3.099266 -2.648469 -1.176324 8 H 8 1.4430 1.100 2.282238 -1.986832 1.103376 9 H 9 1.4430 1.100 3.524384 -0.755691 1.206177 10 H 10 1.4430 1.100 2.521709 0.450244 -0.725973 11 H 11 1.4430 1.100 1.293421 -0.796288 -0.884281 12 C 12 1.9255 1.100 0.111538 1.471369 0.257159 13 H 13 1.4430 1.100 -0.354702 1.133138 -0.660517 14 H 14 1.4430 1.100 -0.656560 1.785522 0.956041 15 H 15 1.4430 1.100 0.401611 -0.295788 1.343348 16 H 16 1.4430 1.100 1.652975 0.904401 1.633924 17 Br 17 2.0945 1.100 -2.199839 -1.001376 -0.083877 18 Cl 18 1.9735 1.100 0.991495 3.033333 -0.187776 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.14D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000284 0.000421 0.000179 Rot= 1.000000 -0.000044 -0.000005 0.000005 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8167500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1527 86. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 1037 110. Error on total polarization charges = 0.03374 SCF Done: E(RB3LYP) = -3231.82150093 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65925180D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.56D-02 7.14D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.76D-03 9.45D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.40D-04 1.38D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.78D-07 1.64D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.03D-09 5.11D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 4.00D-12 2.46D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.89D-15 9.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000400801 0.000449300 0.000430294 2 6 0.000556729 0.000840385 0.000286725 3 6 -0.000037101 0.000083715 -0.000016138 4 6 -0.000119881 0.000263833 -0.000235840 5 1 0.000032044 0.000024240 0.000031951 6 1 -0.000055247 -0.000029446 -0.000040230 7 1 -0.000015044 0.000086379 -0.000061664 8 1 -0.000040732 0.000002241 -0.000050348 9 1 -0.000002444 -0.000052204 0.000035789 10 1 0.000081583 0.000082340 0.000085531 11 1 0.000058907 0.000129381 -0.000021482 12 6 0.000396993 0.000578013 0.000701094 13 1 -0.000020618 0.000036007 0.000094978 14 1 0.000080918 0.000085574 0.000088690 15 1 0.000029201 0.000021691 0.000006210 16 1 0.000023138 0.000014963 0.000056498 17 35 -0.003342849 -0.002974103 -0.000510205 18 17 0.001973603 0.000357691 -0.000881853 ------------------------------------------------------------------- Cartesian Forces: Max 0.003342849 RMS 0.000719640 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: 86 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 7.93113 # 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 1.046766 0.441939 0.854085 2 6 0 1.935161 -0.275441 -0.158820 3 6 0 2.872804 -1.285777 0.502901 4 6 0 3.725731 -2.064131 -0.497291 5 1 0 4.336648 -1.388255 -1.102249 6 1 0 4.399207 -2.759649 0.008964 7 1 0 3.098270 -2.643699 -1.180016 8 1 0 2.279850 -1.986880 1.100607 9 1 0 3.524360 -0.758541 1.208363 10 1 0 2.526404 0.455048 -0.721274 11 1 0 1.296547 -0.789127 -0.885628 12 6 0 0.113451 1.474125 0.260503 13 1 0 -0.355972 1.135087 -0.655303 14 1 0 -0.652153 1.790417 0.961222 15 1 0 0.403231 -0.294566 1.343773 16 1 0 1.654326 0.905295 1.637164 17 35 0 -2.202253 -1.003526 -0.084247 18 17 0 0.994722 3.033913 -0.189224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526386 0.000000 3 C 2.538257 1.528995 0.000000 4 C 3.909406 2.553451 1.527646 0.000000 5 H 4.242661 2.809902 2.174821 1.093618 0.000000 6 H 4.712033 3.502993 2.178573 1.092525 1.766191 7 H 4.226984 2.829188 2.174166 1.093490 1.765153 8 H 2.735038 2.152670 1.095625 2.156344 3.072677 9 H 2.775813 2.151308 1.095527 2.157399 2.528889 10 H 2.161309 1.095234 2.156170 2.799074 2.611492 11 H 2.145813 1.095423 2.158532 2.770808 3.106138 12 C 1.512886 2.560360 3.910223 5.112932 5.280691 13 H 2.174023 2.735942 4.198453 5.188474 5.346746 14 H 2.171681 3.495205 4.700888 6.012543 6.264982 15 H 1.093788 2.145917 2.790762 4.190451 4.759300 16 H 1.094093 2.167617 2.751733 4.202869 4.467617 17 Br 3.677766 4.201650 5.116699 6.036264 6.628843 18 Cl 2.794553 3.440519 4.760877 5.791663 5.617620 6 7 8 9 10 6 H 0.000000 7 H 1.766227 0.000000 8 H 2.506099 2.510471 0.000000 9 H 2.491656 3.072414 1.751923 0.000000 10 H 3.791427 3.184291 3.056641 2.488416 0.000000 11 H 3.782823 2.602365 2.519251 3.057595 1.757138 12 C 6.029579 5.285897 4.168647 4.185395 2.797275 13 H 6.182390 5.146487 4.447185 4.702770 2.962245 14 H 6.864848 6.189665 4.783727 4.899135 3.836304 15 H 4.881206 4.376204 2.538652 3.158331 3.055193 16 H 4.859755 4.755715 3.007299 2.539537 2.554500 17 Br 6.831685 5.655653 4.739209 5.875793 4.989332 18 Cl 6.722734 6.135296 5.340747 4.768126 3.046255 11 12 13 14 15 11 H 0.000000 12 C 2.799221 0.000000 13 H 2.546854 1.083515 0.000000 14 H 3.723215 1.084987 1.769274 0.000000 15 H 2.452107 2.094210 2.572275 2.367982 0.000000 16 H 3.059992 2.143142 3.057696 2.561286 1.758119 17 Br 3.595800 3.408825 2.882451 3.361834 3.054572 18 Cl 3.897655 1.847114 2.376372 2.362627 3.711969 16 17 18 16 H 0.000000 17 Br 4.634657 0.000000 18 Cl 2.881282 5.150979 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9685026 0.5702051 0.3749202 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 524.9829549919 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 524.9559242827 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.046766 0.441939 0.854085 2 C 2 1.9255 1.100 1.935161 -0.275441 -0.158820 3 C 3 1.9255 1.100 2.872804 -1.285777 0.502901 4 C 4 1.9255 1.100 3.725731 -2.064131 -0.497291 5 H 5 1.4430 1.100 4.336648 -1.388255 -1.102249 6 H 6 1.4430 1.100 4.399207 -2.759649 0.008964 7 H 7 1.4430 1.100 3.098270 -2.643699 -1.180016 8 H 8 1.4430 1.100 2.279850 -1.986880 1.100607 9 H 9 1.4430 1.100 3.524360 -0.758541 1.208363 10 H 10 1.4430 1.100 2.526404 0.455048 -0.721274 11 H 11 1.4430 1.100 1.296547 -0.789127 -0.885628 12 C 12 1.9255 1.100 0.113451 1.474125 0.260503 13 H 13 1.4430 1.100 -0.355972 1.135087 -0.655303 14 H 14 1.4430 1.100 -0.652153 1.790417 0.961222 15 H 15 1.4430 1.100 0.403231 -0.294566 1.343773 16 H 16 1.4430 1.100 1.654326 0.905295 1.637164 17 Br 17 2.0945 1.100 -2.202253 -1.003526 -0.084247 18 Cl 18 1.9735 1.100 0.994722 3.033913 -0.189224 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.14D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000282 0.000423 0.000180 Rot= 1.000000 -0.000044 -0.000005 0.000004 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8177403. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 762 287. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1038 110. Error on total polarization charges = 0.03374 SCF Done: E(RB3LYP) = -3231.82157874 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65744449D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.55D-02 7.12D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.76D-03 9.46D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.41D-04 1.37D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.76D-07 1.63D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.02D-09 5.05D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.98D-12 2.43D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.85D-15 9.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389132 0.000439298 0.000425426 2 6 0.000528870 0.000806434 0.000285614 3 6 -0.000042481 0.000077385 -0.000015167 4 6 -0.000112916 0.000269962 -0.000233658 5 1 0.000030843 0.000025353 0.000031473 6 1 -0.000053032 -0.000027105 -0.000040200 7 1 -0.000013416 0.000085356 -0.000060571 8 1 -0.000039530 0.000001322 -0.000049488 9 1 -0.000003632 -0.000051121 0.000034935 10 1 0.000077808 0.000078410 0.000082724 11 1 0.000055632 0.000124514 -0.000019156 12 6 0.000388081 0.000565499 0.000685059 13 1 -0.000019890 0.000035407 0.000093083 14 1 0.000079901 0.000084428 0.000086512 15 1 0.000028341 0.000022041 0.000007779 16 1 0.000023252 0.000015081 0.000054669 17 35 -0.003242138 -0.002894393 -0.000503123 18 17 0.001925175 0.000342131 -0.000865911 ------------------------------------------------------------------- Cartesian Forces: Max 0.003242138 RMS 0.000699754 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: 87 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 8.02336 # 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 1.048668 0.444093 0.856177 2 6 0 1.937710 -0.271525 -0.157396 3 6 0 2.872582 -1.285413 0.502817 4 6 0 3.725179 -2.062768 -0.498432 5 1 0 4.338548 -1.386558 -1.100525 6 1 0 4.396291 -2.761348 0.006745 7 1 0 3.097340 -2.638858 -1.183749 8 1 0 2.277465 -1.986983 1.097813 9 1 0 3.524266 -0.761405 1.210560 10 1 0 2.531004 0.459753 -0.716607 11 1 0 1.299573 -0.782045 -0.886874 12 6 0 0.115375 1.476900 0.263868 13 1 0 -0.357252 1.137058 -0.650042 14 1 0 -0.647687 1.795382 0.966431 15 1 0 0.404848 -0.293288 1.344294 16 1 0 1.655722 0.906216 1.640384 17 35 0 -2.204659 -1.005677 -0.084623 18 17 0 0.997959 3.034484 -0.190685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526380 0.000000 3 C 2.538250 1.528998 0.000000 4 C 3.909352 2.553410 1.527646 0.000000 5 H 4.243027 2.810127 2.174854 1.093617 0.000000 6 H 4.712002 3.502967 2.178568 1.092524 1.766191 7 H 4.226457 2.828852 2.174128 1.093490 1.765157 8 H 2.734677 2.152621 1.095621 2.156297 3.072664 9 H 2.776219 2.151382 1.095525 2.157444 2.528831 10 H 2.161299 1.095209 2.156217 2.799423 2.612178 11 H 2.145832 1.095440 2.158467 2.770326 3.105874 12 C 1.512798 2.560344 3.910200 5.112831 5.281681 13 H 2.173824 2.737455 4.198724 5.189232 5.349964 14 H 2.171580 3.495622 4.700908 6.012746 6.265748 15 H 1.093843 2.145976 2.789643 4.189427 4.758821 16 H 1.094098 2.167626 2.752825 4.203814 4.468439 17 Br 3.683894 4.207552 5.118761 6.037521 6.632547 18 Cl 2.794391 3.437141 4.759902 5.789164 5.615421 6 7 8 9 10 6 H 0.000000 7 H 1.766226 0.000000 8 H 2.505892 2.510510 0.000000 9 H 2.491860 3.072427 1.751932 0.000000 10 H 3.791836 3.184391 3.056618 2.488326 0.000000 11 H 3.782308 2.601510 2.519351 3.057599 1.757121 12 C 6.029519 5.284616 4.167563 4.186499 2.798425 13 H 6.182646 5.145541 4.444813 4.704486 2.967355 14 H 6.864874 6.189587 4.783311 4.899179 3.836744 15 H 4.879751 4.375181 2.536937 3.157180 3.055310 16 H 4.861123 4.756210 3.008579 2.541095 2.553596 17 Br 6.831051 5.655665 4.738201 5.878583 4.997338 18 Cl 6.721555 6.130284 5.339709 4.770166 3.042377 11 12 13 14 15 11 H 0.000000 12 C 2.798100 0.000000 13 H 2.546393 1.083559 0.000000 14 H 3.724204 1.085030 1.769387 0.000000 15 H 2.453065 2.093963 2.569837 2.369209 0.000000 16 H 3.060082 2.143162 3.058006 2.559399 1.758170 17 Br 3.601841 3.415727 2.885122 3.372656 3.059220 18 Cl 3.891213 1.847063 2.376516 2.362720 3.712412 16 17 18 16 H 0.000000 17 Br 4.640422 0.000000 18 Cl 2.883573 5.156637 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9686547 0.5689490 0.3744604 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 524.7256132231 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 524.6986009175 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.048668 0.444093 0.856177 2 C 2 1.9255 1.100 1.937710 -0.271525 -0.157396 3 C 3 1.9255 1.100 2.872582 -1.285413 0.502817 4 C 4 1.9255 1.100 3.725179 -2.062768 -0.498432 5 H 5 1.4430 1.100 4.338548 -1.386558 -1.100525 6 H 6 1.4430 1.100 4.396291 -2.761348 0.006745 7 H 7 1.4430 1.100 3.097340 -2.638858 -1.183749 8 H 8 1.4430 1.100 2.277465 -1.986983 1.097813 9 H 9 1.4430 1.100 3.524266 -0.761405 1.210560 10 H 10 1.4430 1.100 2.531004 0.459753 -0.716607 11 H 11 1.4430 1.100 1.299573 -0.782045 -0.886874 12 C 12 1.9255 1.100 0.115375 1.476900 0.263868 13 H 13 1.4430 1.100 -0.357252 1.137058 -0.650042 14 H 14 1.4430 1.100 -0.647687 1.795382 0.966431 15 H 15 1.4430 1.100 0.404848 -0.293288 1.344294 16 H 16 1.4430 1.100 1.655722 0.906216 1.640384 17 Br 17 2.0945 1.100 -2.204659 -1.005677 -0.084623 18 Cl 18 1.9735 1.100 0.997959 3.034484 -0.190685 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.14D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000281 0.000424 0.000182 Rot= 1.000000 -0.000044 -0.000005 0.000004 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8187312. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 75. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 946 691. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 815 439. Error on total polarization charges = 0.03374 SCF Done: E(RB3LYP) = -3231.82165444 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65561416D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.54D-02 7.09D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.76D-03 9.47D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.41D-04 1.36D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.73D-07 1.62D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 2.00D-09 4.97D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.96D-12 2.39D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.81D-15 9.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000378014 0.000429359 0.000420483 2 6 0.000501308 0.000773074 0.000283666 3 6 -0.000047647 0.000071402 -0.000014514 4 6 -0.000106077 0.000275296 -0.000231143 5 1 0.000029691 0.000026346 0.000031000 6 1 -0.000050865 -0.000024864 -0.000040079 7 1 -0.000011841 0.000084261 -0.000059444 8 1 -0.000038338 0.000000466 -0.000048609 9 1 -0.000004761 -0.000049986 0.000034038 10 1 0.000074078 0.000074576 0.000079852 11 1 0.000052451 0.000119737 -0.000016957 12 6 0.000379608 0.000554636 0.000671940 13 1 -0.000019566 0.000034976 0.000091601 14 1 0.000078946 0.000084353 0.000085059 15 1 0.000027440 0.000022347 0.000009186 16 1 0.000023454 0.000015096 0.000052876 17 35 -0.003144567 -0.002818661 -0.000497567 18 17 0.001878671 0.000327586 -0.000851387 ------------------------------------------------------------------- Cartesian Forces: Max 0.003144567 RMS 0.000680726 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: 88 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 8.11559 # 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 1.050565 0.446254 0.858302 2 6 0 1.940188 -0.267671 -0.155946 3 6 0 2.872329 -1.285068 0.502733 4 6 0 3.724647 -2.061344 -0.499590 5 1 0 4.340433 -1.384757 -1.098784 6 1 0 4.393423 -2.762959 0.004476 7 1 0 3.096478 -2.633956 -1.187515 8 1 0 2.275086 -1.987139 1.094997 9 1 0 3.524101 -0.764277 1.212762 10 1 0 2.535500 0.464349 -0.711982 11 1 0 1.302492 -0.775053 -0.888020 12 6 0 0.117307 1.479701 0.267266 13 1 0 -0.358564 1.139063 -0.644714 14 1 0 -0.643147 1.800443 0.971695 15 1 0 0.406457 -0.291954 1.344910 16 1 0 1.657168 0.907156 1.643582 17 35 0 -2.207055 -1.007829 -0.085005 18 17 0 1.001204 3.035046 -0.192163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526374 0.000000 3 C 2.538253 1.529000 0.000000 4 C 3.909301 2.553360 1.527646 0.000000 5 H 4.243350 2.810338 2.174885 1.093616 0.000000 6 H 4.711981 3.502935 2.178565 1.092523 1.766191 7 H 4.225970 2.828505 2.174092 1.093490 1.765161 8 H 2.734388 2.152576 1.095618 2.156256 3.072653 9 H 2.776582 2.151455 1.095524 2.157487 2.528762 10 H 2.161284 1.095183 2.156258 2.799698 2.612775 11 H 2.145857 1.095457 2.158401 2.769884 3.105679 12 C 1.512715 2.560335 3.910184 5.112727 5.282613 13 H 2.173635 2.738988 4.199014 5.190018 5.353169 14 H 2.171485 3.496039 4.700944 6.012961 6.266454 15 H 1.093899 2.146040 2.788559 4.188474 4.758364 16 H 1.094103 2.167630 2.753906 4.204718 4.469155 17 Br 3.690024 4.213371 5.120785 6.038780 6.636221 18 Cl 2.794236 3.433794 4.758925 5.786609 5.613115 6 7 8 9 10 6 H 0.000000 7 H 1.766224 0.000000 8 H 2.505690 2.510561 0.000000 9 H 2.492068 3.072440 1.751941 0.000000 10 H 3.792190 3.184387 3.056596 2.488271 0.000000 11 H 3.781821 2.600692 2.519414 3.057605 1.757104 12 C 6.029460 5.283372 4.166549 4.187558 2.799557 13 H 6.182928 5.144669 4.442505 4.706167 2.972435 14 H 6.864924 6.189578 4.782997 4.899169 3.837148 15 H 4.878373 4.374284 2.535327 3.155988 3.055425 16 H 4.862459 4.756700 3.009935 2.542584 2.552690 17 Br 6.830431 5.655730 4.737198 5.881299 5.005221 18 Cl 6.720317 6.125232 5.338716 4.772177 3.038544 11 12 13 14 15 11 H 0.000000 12 C 2.797011 0.000000 13 H 2.546006 1.083604 0.000000 14 H 3.725216 1.085074 1.769517 0.000000 15 H 2.454026 2.093725 2.567425 2.370460 0.000000 16 H 3.060169 2.143181 3.058310 2.557507 1.758222 17 Br 3.607761 3.422655 2.887792 3.383610 3.063916 18 Cl 3.884822 1.847010 2.376662 2.362774 3.712848 16 17 18 16 H 0.000000 17 Br 4.646225 0.000000 18 Cl 2.885856 5.162291 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9688154 0.5676967 0.3740035 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 524.4694694652 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 524.4424755581 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.050565 0.446254 0.858302 2 C 2 1.9255 1.100 1.940188 -0.267671 -0.155946 3 C 3 1.9255 1.100 2.872329 -1.285068 0.502733 4 C 4 1.9255 1.100 3.724647 -2.061344 -0.499590 5 H 5 1.4430 1.100 4.340433 -1.384757 -1.098784 6 H 6 1.4430 1.100 4.393423 -2.762959 0.004476 7 H 7 1.4430 1.100 3.096478 -2.633956 -1.187515 8 H 8 1.4430 1.100 2.275086 -1.987139 1.094997 9 H 9 1.4430 1.100 3.524101 -0.764277 1.212762 10 H 10 1.4430 1.100 2.535500 0.464349 -0.711982 11 H 11 1.4430 1.100 1.302492 -0.775053 -0.888020 12 C 12 1.9255 1.100 0.117307 1.479701 0.267266 13 H 13 1.4430 1.100 -0.358564 1.139063 -0.644714 14 H 14 1.4430 1.100 -0.643147 1.800443 0.971695 15 H 15 1.4430 1.100 0.406457 -0.291954 1.344910 16 H 16 1.4430 1.100 1.657168 0.907156 1.643582 17 Br 17 2.0945 1.100 -2.207055 -1.007829 -0.085005 18 Cl 18 1.9735 1.100 1.001204 3.035046 -0.192163 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000279 0.000426 0.000185 Rot= 1.000000 -0.000045 -0.000005 0.000003 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8197227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1101 60. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 1039 112. Error on total polarization charges = 0.03374 SCF Done: E(RB3LYP) = -3231.82172816 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65374596D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.53D-02 7.07D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.76D-03 9.47D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.42D-04 1.36D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.71D-07 1.61D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.99D-09 4.88D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.93D-12 2.35D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.77D-15 9.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367128 0.000419783 0.000415786 2 6 0.000474022 0.000740835 0.000280993 3 6 -0.000052748 0.000065935 -0.000014224 4 6 -0.000099499 0.000279928 -0.000228331 5 1 0.000028581 0.000027228 0.000030525 6 1 -0.000048757 -0.000022715 -0.000039861 7 1 -0.000010332 0.000083090 -0.000058289 8 1 -0.000037176 -0.000000316 -0.000047720 9 1 -0.000005838 -0.000048794 0.000033106 10 1 0.000070409 0.000070892 0.000076958 11 1 0.000049292 0.000115109 -0.000014872 12 6 0.000371193 0.000546005 0.000662282 13 1 -0.000019600 0.000034777 0.000090628 14 1 0.000077924 0.000083083 0.000083638 15 1 0.000026522 0.000022636 0.000010500 16 1 0.000023710 0.000014977 0.000051176 17 35 -0.003049715 -0.002746709 -0.000493454 18 17 0.001834884 0.000314257 -0.000838841 ------------------------------------------------------------------- Cartesian Forces: Max 0.003049715 RMS 0.000662590 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: 89 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 8.20782 # 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 1.052456 0.448423 0.860459 2 6 0 1.942590 -0.263881 -0.154474 3 6 0 2.872042 -1.284741 0.502647 4 6 0 3.724135 -2.059860 -0.500763 5 1 0 4.342300 -1.382857 -1.097027 6 1 0 4.390605 -2.764479 0.002162 7 1 0 3.095686 -2.628999 -1.191309 8 1 0 2.272716 -1.987344 1.092162 9 1 0 3.523866 -0.767150 1.214963 10 1 0 2.539883 0.468837 -0.707409 11 1 0 1.305297 -0.768157 -0.889066 12 6 0 0.119247 1.482532 0.270708 13 1 0 -0.359915 1.141107 -0.639306 14 1 0 -0.638538 1.805584 0.977025 15 1 0 0.408057 -0.290565 1.345621 16 1 0 1.658667 0.908109 1.646760 17 35 0 -2.209440 -1.009983 -0.085395 18 17 0 1.004458 3.035599 -0.193658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526369 0.000000 3 C 2.538263 1.529002 0.000000 4 C 3.909255 2.553304 1.527646 0.000000 5 H 4.243632 2.810538 2.174912 1.093615 0.000000 6 H 4.711969 3.502900 2.178565 1.092522 1.766191 7 H 4.225525 2.828152 2.174059 1.093491 1.765165 8 H 2.734169 2.152536 1.095614 2.156220 3.072643 9 H 2.776897 2.151528 1.095522 2.157527 2.528681 10 H 2.161264 1.095158 2.156293 2.799904 2.613289 11 H 2.145887 1.095473 2.158336 2.769487 3.105559 12 C 1.512636 2.560335 3.910176 5.112624 5.283496 13 H 2.173453 2.740544 4.199326 5.190843 5.356373 14 H 2.171390 3.496455 4.700991 6.013188 6.267104 15 H 1.093955 2.146110 2.787511 4.187591 4.757931 16 H 1.094108 2.167630 2.754971 4.205574 4.469763 17 Br 3.696155 4.219099 5.122768 6.040041 6.639860 18 Cl 2.794091 3.430480 4.757946 5.784001 5.610706 6 7 8 9 10 6 H 0.000000 7 H 1.766223 0.000000 8 H 2.505493 2.510626 0.000000 9 H 2.492278 3.072453 1.751951 0.000000 10 H 3.792492 3.184284 3.056576 2.488252 0.000000 11 H 3.781365 2.599919 2.519440 3.057611 1.757087 12 C 6.029405 5.282175 4.165603 4.188569 2.800673 13 H 6.183245 5.143888 4.440262 4.707814 2.977484 14 H 6.864992 6.189639 4.782777 4.899100 3.837521 15 H 4.877071 4.373516 2.533822 3.154754 3.055537 16 H 4.863753 4.757184 3.011359 2.543994 2.551786 17 Br 6.829826 5.655849 4.736201 5.883936 5.012971 18 Cl 6.719021 6.120148 5.337768 4.774152 3.034755 11 12 13 14 15 11 H 0.000000 12 C 2.795959 0.000000 13 H 2.545701 1.083649 0.000000 14 H 3.726249 1.085119 1.769658 0.000000 15 H 2.454987 2.093495 2.565034 2.371722 0.000000 16 H 3.060254 2.143198 3.058605 2.555613 1.758275 17 Br 3.613550 3.429610 2.890458 3.394685 3.068658 18 Cl 3.878486 1.846957 2.376808 2.362810 3.713279 16 17 18 16 H 0.000000 17 Br 4.652064 0.000000 18 Cl 2.888139 5.167939 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9689839 0.5664489 0.3735497 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 524.2145520364 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 524.1875765160 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.052456 0.448423 0.860459 2 C 2 1.9255 1.100 1.942590 -0.263881 -0.154474 3 C 3 1.9255 1.100 2.872042 -1.284741 0.502647 4 C 4 1.9255 1.100 3.724135 -2.059860 -0.500763 5 H 5 1.4430 1.100 4.342300 -1.382857 -1.097027 6 H 6 1.4430 1.100 4.390605 -2.764479 0.002162 7 H 7 1.4430 1.100 3.095686 -2.628999 -1.191309 8 H 8 1.4430 1.100 2.272716 -1.987344 1.092162 9 H 9 1.4430 1.100 3.523866 -0.767150 1.214963 10 H 10 1.4430 1.100 2.539883 0.468837 -0.707409 11 H 11 1.4430 1.100 1.305297 -0.768157 -0.889066 12 C 12 1.9255 1.100 0.119247 1.482532 0.270708 13 H 13 1.4430 1.100 -0.359915 1.141107 -0.639306 14 H 14 1.4430 1.100 -0.638538 1.805584 0.977025 15 H 15 1.4430 1.100 0.408057 -0.290565 1.345621 16 H 16 1.4430 1.100 1.658667 0.908109 1.646760 17 Br 17 2.0945 1.100 -2.209440 -1.009983 -0.085395 18 Cl 18 1.9735 1.100 1.004458 3.035599 -0.193658 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000277 0.000428 0.000188 Rot= 1.000000 -0.000045 -0.000006 0.000003 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8217075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 1.48D-15 for 967 338. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 935 723. Error on total polarization charges = 0.03374 SCF Done: E(RB3LYP) = -3231.82179999 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65183918D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.52D-02 7.04D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.76D-03 9.48D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.43D-04 1.35D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.69D-07 1.60D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.97D-09 4.78D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.91D-12 2.31D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.82D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000356694 0.000410449 0.000411464 2 6 0.000447293 0.000709950 0.000277835 3 6 -0.000057784 0.000061047 -0.000014306 4 6 -0.000093297 0.000283937 -0.000225278 5 1 0.000027501 0.000028002 0.000030039 6 1 -0.000046716 -0.000020649 -0.000039556 7 1 -0.000008898 0.000081855 -0.000057107 8 1 -0.000036062 -0.000001015 -0.000046836 9 1 -0.000006863 -0.000047563 0.000032147 10 1 0.000066824 0.000067384 0.000074083 11 1 0.000046305 0.000110721 -0.000012979 12 6 0.000363000 0.000538023 0.000654413 13 1 -0.000019671 0.000034605 0.000089845 14 1 0.000077340 0.000081711 0.000082321 15 1 0.000025636 0.000022886 0.000011748 16 1 0.000023993 0.000014783 0.000049571 17 35 -0.002957872 -0.002677597 -0.000490393 18 17 0.001792579 0.000301468 -0.000827013 ------------------------------------------------------------------- Cartesian Forces: Max 0.002957872 RMS 0.000645161 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: 90 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 8.30004 # 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 1.054342 0.450598 0.862649 2 6 0 1.944913 -0.260153 -0.152983 3 6 0 2.871722 -1.284431 0.502559 4 6 0 3.723642 -2.058319 -0.501948 5 1 0 4.344148 -1.380861 -1.095256 6 1 0 4.387839 -2.765908 -0.000191 7 1 0 3.094962 -2.623995 -1.195126 8 1 0 2.270353 -1.987595 1.089309 9 1 0 3.523559 -0.770019 1.217159 10 1 0 2.544151 0.473216 -0.702890 11 1 0 1.307985 -0.761354 -0.890016 12 6 0 0.121195 1.485393 0.274199 13 1 0 -0.361307 1.143190 -0.633811 14 1 0 -0.633857 1.810799 0.982429 15 1 0 0.409647 -0.289123 1.346426 16 1 0 1.660223 0.909071 1.649919 17 35 0 -2.211814 -1.012136 -0.085792 18 17 0 1.007718 3.036143 -0.195171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526366 0.000000 3 C 2.538278 1.529004 0.000000 4 C 3.909213 2.553243 1.527647 0.000000 5 H 4.243873 2.810728 2.174937 1.093614 0.000000 6 H 4.711964 3.502861 2.178565 1.092520 1.766191 7 H 4.225126 2.827794 2.174029 1.093491 1.765168 8 H 2.734016 2.152500 1.095610 2.156189 3.072634 9 H 2.777159 2.151598 1.095521 2.157564 2.528589 10 H 2.161239 1.095132 2.156323 2.800043 2.613722 11 H 2.145925 1.095489 2.158273 2.769135 3.105511 12 C 1.512560 2.560344 3.910175 5.112526 5.284331 13 H 2.173278 2.742119 4.199660 5.191709 5.359577 14 H 2.171292 3.496864 4.701043 6.013422 6.267695 15 H 1.094011 2.146185 2.786496 4.186778 4.757521 16 H 1.094113 2.167623 2.756014 4.206380 4.470261 17 Br 3.702284 4.224734 5.124708 6.041301 6.643464 18 Cl 2.793958 3.427198 4.756963 5.781340 5.608195 6 7 8 9 10 6 H 0.000000 7 H 1.766221 0.000000 8 H 2.505300 2.510703 0.000000 9 H 2.492488 3.072465 1.751960 0.000000 10 H 3.792742 3.184086 3.056556 2.488265 0.000000 11 H 3.780942 2.599194 2.519434 3.057618 1.757067 12 C 6.029353 5.281030 4.164724 4.189527 2.801771 13 H 6.183599 5.143204 4.438084 4.709420 2.982503 14 H 6.865072 6.189768 4.782641 4.898962 3.837860 15 H 4.875844 4.372875 2.532419 3.153478 3.055645 16 H 4.865000 4.757658 3.012841 2.545318 2.550884 17 Br 6.829235 5.656022 4.735208 5.886493 5.020586 18 Cl 6.717666 6.115036 5.336860 4.776086 3.031007 11 12 13 14 15 11 H 0.000000 12 C 2.794948 0.000000 13 H 2.545479 1.083694 0.000000 14 H 3.727301 1.085165 1.769807 0.000000 15 H 2.455949 2.093270 2.562660 2.372986 0.000000 16 H 3.060336 2.143213 3.058892 2.553715 1.758328 17 Br 3.619206 3.436593 2.893118 3.405877 3.073443 18 Cl 3.872203 1.846905 2.376953 2.362833 3.713705 16 17 18 16 H 0.000000 17 Br 4.657939 0.000000 18 Cl 2.890425 5.173578 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9691603 0.5652059 0.3730992 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 523.9609526445 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 523.9339954889 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.054342 0.450598 0.862649 2 C 2 1.9255 1.100 1.944913 -0.260153 -0.152983 3 C 3 1.9255 1.100 2.871722 -1.284431 0.502559 4 C 4 1.9255 1.100 3.723642 -2.058319 -0.501948 5 H 5 1.4430 1.100 4.344148 -1.380861 -1.095256 6 H 6 1.4430 1.100 4.387839 -2.765908 -0.000191 7 H 7 1.4430 1.100 3.094962 -2.623995 -1.195126 8 H 8 1.4430 1.100 2.270353 -1.987595 1.089309 9 H 9 1.4430 1.100 3.523559 -0.770019 1.217159 10 H 10 1.4430 1.100 2.544151 0.473216 -0.702890 11 H 11 1.4430 1.100 1.307985 -0.761354 -0.890016 12 C 12 1.9255 1.100 0.121195 1.485393 0.274199 13 H 13 1.4430 1.100 -0.361307 1.143190 -0.633811 14 H 14 1.4430 1.100 -0.633857 1.810799 0.982429 15 H 15 1.4430 1.100 0.409647 -0.289123 1.346426 16 H 16 1.4430 1.100 1.660223 0.909071 1.649919 17 Br 17 2.0945 1.100 -2.211814 -1.012136 -0.085792 18 Cl 18 1.9735 1.100 1.007718 3.036143 -0.195171 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000274 0.000429 0.000191 Rot= 1.000000 -0.000046 -0.000006 0.000002 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8177403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 837 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 934 722. Error on total polarization charges = 0.03374 SCF Done: E(RB3LYP) = -3231.82187000 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.64989772D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.51D-02 7.02D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.77D-03 9.49D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.44D-04 1.35D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.67D-07 1.59D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.96D-09 4.67D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.88D-12 2.27D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.78D-15 9.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000346923 0.000401178 0.000407316 2 6 0.000421620 0.000680571 0.000274289 3 6 -0.000062627 0.000056640 -0.000014702 4 6 -0.000087476 0.000287328 -0.000222063 5 1 0.000026443 0.000028676 0.000029537 6 1 -0.000044742 -0.000018673 -0.000039184 7 1 -0.000007551 0.000080566 -0.000055906 8 1 -0.000035006 -0.000001633 -0.000045976 9 1 -0.000007827 -0.000046331 0.000031184 10 1 0.000063411 0.000064093 0.000071317 11 1 0.000043772 0.000106703 -0.000011329 12 6 0.000355385 0.000530175 0.000647522 13 1 -0.000019718 0.000034440 0.000089176 14 1 0.000076534 0.000080119 0.000080905 15 1 0.000024797 0.000023080 0.000012902 16 1 0.000024291 0.000014520 0.000048057 17 35 -0.002869557 -0.002610306 -0.000487603 18 17 0.001751327 0.000288851 -0.000815444 ------------------------------------------------------------------- Cartesian Forces: Max 0.002869557 RMS 0.000628345 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: 91 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 8.39227 # 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 1.056224 0.452777 0.864871 2 6 0 1.947162 -0.256486 -0.151474 3 6 0 2.871367 -1.284135 0.502465 4 6 0 3.723167 -2.056721 -0.503146 5 1 0 4.345975 -1.378774 -1.093473 6 1 0 4.385125 -2.767245 -0.002580 7 1 0 3.094307 -2.618947 -1.198962 8 1 0 2.267996 -1.987890 1.086438 9 1 0 3.523181 -0.772883 1.219350 10 1 0 2.548312 0.477495 -0.698421 11 1 0 1.310571 -0.754635 -0.890884 12 6 0 0.123152 1.488281 0.277738 13 1 0 -0.362730 1.145309 -0.628232 14 1 0 -0.629116 1.816069 0.987898 15 1 0 0.411227 -0.287632 1.347321 16 1 0 1.661836 0.910036 1.653061 17 35 0 -2.214175 -1.014288 -0.086197 18 17 0 1.010984 3.036677 -0.196700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526363 0.000000 3 C 2.538296 1.529004 0.000000 4 C 3.909174 2.553177 1.527648 0.000000 5 H 4.244073 2.810907 2.174959 1.093612 0.000000 6 H 4.711963 3.502820 2.178566 1.092519 1.766192 7 H 4.224770 2.827436 2.174001 1.093491 1.765171 8 H 2.733923 2.152468 1.095606 2.156163 3.072626 9 H 2.777369 2.151665 1.095520 2.157598 2.528487 10 H 2.161208 1.095107 2.156347 2.800120 2.614076 11 H 2.145976 1.095504 2.158212 2.768825 3.105522 12 C 1.512487 2.560360 3.910176 5.112429 5.285116 13 H 2.173106 2.743707 4.200007 5.192610 5.362774 14 H 2.171192 3.497265 4.701095 6.013659 6.268227 15 H 1.094068 2.146266 2.785515 4.186031 4.757133 16 H 1.094118 2.167610 2.757031 4.207132 4.470649 17 Br 3.708412 4.230278 5.126605 6.042561 6.647031 18 Cl 2.793836 3.423945 4.755973 5.778629 5.605585 6 7 8 9 10 6 H 0.000000 7 H 1.766220 0.000000 8 H 2.505113 2.510792 0.000000 9 H 2.492697 3.072477 1.751970 0.000000 10 H 3.792943 3.183804 3.056537 2.488305 0.000000 11 H 3.780551 2.598516 2.519401 3.057625 1.757040 12 C 6.029303 5.279936 4.163906 4.190429 2.802851 13 H 6.183983 5.142613 4.435960 4.710980 2.987486 14 H 6.865161 6.189960 4.782580 4.898757 3.838164 15 H 4.874688 4.372358 2.531112 3.152159 3.055751 16 H 4.866194 4.758122 3.014376 2.546552 2.549980 17 Br 6.828661 5.656250 4.734219 5.888972 5.028073 18 Cl 6.716251 6.109898 5.335991 4.777979 3.027295 11 12 13 14 15 11 H 0.000000 12 C 2.793978 0.000000 13 H 2.545331 1.083740 0.000000 14 H 3.728369 1.085210 1.769960 0.000000 15 H 2.456925 2.093051 2.560300 2.374248 0.000000 16 H 3.060420 2.143228 3.059169 2.551822 1.758382 17 Br 3.624745 3.443603 2.895774 3.417165 3.078269 18 Cl 3.865966 1.846854 2.377096 2.362856 3.714127 16 17 18 16 H 0.000000 17 Br 4.663850 0.000000 18 Cl 2.892719 5.179207 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9693450 0.5639677 0.3726520 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 523.7087396284 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 523.6818008024 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.056224 0.452777 0.864871 2 C 2 1.9255 1.100 1.947162 -0.256486 -0.151474 3 C 3 1.9255 1.100 2.871367 -1.284135 0.502465 4 C 4 1.9255 1.100 3.723167 -2.056721 -0.503146 5 H 5 1.4430 1.100 4.345975 -1.378774 -1.093473 6 H 6 1.4430 1.100 4.385125 -2.767245 -0.002580 7 H 7 1.4430 1.100 3.094307 -2.618947 -1.198962 8 H 8 1.4430 1.100 2.267996 -1.987890 1.086438 9 H 9 1.4430 1.100 3.523181 -0.772883 1.219350 10 H 10 1.4430 1.100 2.548312 0.477495 -0.698421 11 H 11 1.4430 1.100 1.310571 -0.754635 -0.890884 12 C 12 1.9255 1.100 0.123152 1.488281 0.277738 13 H 13 1.4430 1.100 -0.362730 1.145309 -0.628232 14 H 14 1.4430 1.100 -0.629116 1.816069 0.987898 15 H 15 1.4430 1.100 0.411227 -0.287632 1.347321 16 H 16 1.4430 1.100 1.661836 0.910036 1.653061 17 Br 17 2.0945 1.100 -2.214175 -1.014288 -0.086197 18 Cl 18 1.9735 1.100 1.010984 3.036677 -0.196700 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000272 0.000431 0.000193 Rot= 1.000000 -0.000046 -0.000006 0.000002 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8187312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 37. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 965 338. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1530. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 933 722. Error on total polarization charges = 0.03374 SCF Done: E(RB3LYP) = -3231.82193828 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.64792946D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.51D-02 6.99D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.77D-03 9.50D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.45D-04 1.34D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.66D-07 1.57D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.95D-09 4.56D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.86D-12 2.23D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.74D-15 9.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337630 0.000391802 0.000403080 2 6 0.000397948 0.000653175 0.000270551 3 6 -0.000067125 0.000052543 -0.000015277 4 6 -0.000081976 0.000290070 -0.000218751 5 1 0.000025411 0.000029251 0.000029021 6 1 -0.000042834 -0.000016801 -0.000038771 7 1 -0.000006295 0.000079241 -0.000054694 8 1 -0.000034024 -0.000002183 -0.000045172 9 1 -0.000008725 -0.000045160 0.000030253 10 1 0.000060287 0.000061054 0.000068809 11 1 0.000041394 0.000102974 -0.000009919 12 6 0.000348180 0.000521737 0.000640156 13 1 -0.000019557 0.000034193 0.000088382 14 1 0.000075705 0.000078406 0.000079396 15 1 0.000023995 0.000023177 0.000013898 16 1 0.000024532 0.000014205 0.000046632 17 35 -0.002785012 -0.002543792 -0.000484248 18 17 0.001710464 0.000276110 -0.000803345 ------------------------------------------------------------------- Cartesian Forces: Max 0.002785012 RMS 0.000611986 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: 92 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 8.48450 # 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 1.058102 0.454958 0.867126 2 6 0 1.949342 -0.252874 -0.149949 3 6 0 2.870980 -1.283854 0.502366 4 6 0 3.722712 -2.055069 -0.504355 5 1 0 4.347781 -1.376598 -1.091679 6 1 0 4.382464 -2.768492 -0.005003 7 1 0 3.093719 -2.613860 -1.202814 8 1 0 2.265642 -1.988227 1.083545 9 1 0 3.522734 -0.775746 1.221536 10 1 0 2.552376 0.481684 -0.693991 11 1 0 1.313064 -0.747988 -0.891682 12 6 0 0.125121 1.491191 0.281321 13 1 0 -0.364174 1.147458 -0.622577 14 1 0 -0.624323 1.821380 0.993420 15 1 0 0.412797 -0.286098 1.348300 16 1 0 1.663501 0.911002 1.656188 17 35 0 -2.216526 -1.016439 -0.086609 18 17 0 1.014253 3.037201 -0.198243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526360 0.000000 3 C 2.538314 1.529004 0.000000 4 C 3.909135 2.553107 1.527648 0.000000 5 H 4.244232 2.811072 2.174977 1.093611 0.000000 6 H 4.711965 3.502774 2.178568 1.092518 1.766192 7 H 4.224456 2.827080 2.173975 1.093492 1.765174 8 H 2.733887 2.152441 1.095602 2.156141 3.072620 9 H 2.777526 2.151727 1.095519 2.157628 2.528377 10 H 2.161169 1.095083 2.156363 2.800136 2.614354 11 H 2.146041 1.095516 2.158153 2.768553 3.105585 12 C 1.512416 2.560379 3.910176 5.112329 5.285850 13 H 2.172934 2.745298 4.200357 5.193534 5.365952 14 H 2.171086 3.497653 4.701144 6.013893 6.268694 15 H 1.094125 2.146352 2.784562 4.185347 4.756763 16 H 1.094122 2.167589 2.758025 4.207835 4.470934 17 Br 3.714540 4.235740 5.128461 6.043824 6.650564 18 Cl 2.793727 3.420718 4.754976 5.775869 5.602879 6 7 8 9 10 6 H 0.000000 7 H 1.766218 0.000000 8 H 2.504932 2.510889 0.000000 9 H 2.492903 3.072489 1.751979 0.000000 10 H 3.793094 3.183448 3.056519 2.488366 0.000000 11 H 3.780191 2.597886 2.519349 3.057630 1.757006 12 C 6.029250 5.278890 4.163141 4.191275 2.803909 13 H 6.184386 5.142102 4.433881 4.712486 2.992427 14 H 6.865253 6.190205 4.782586 4.898489 3.838432 15 H 4.873599 4.371956 2.529896 3.150799 3.055853 16 H 4.867339 4.758578 3.015961 2.547703 2.549069 17 Br 6.828105 5.656533 4.733230 5.891373 5.035445 18 Cl 6.714778 6.104738 5.335155 4.779834 3.023616 11 12 13 14 15 11 H 0.000000 12 C 2.793040 0.000000 13 H 2.545243 1.083787 0.000000 14 H 3.729442 1.085254 1.770112 0.000000 15 H 2.457915 2.092835 2.557953 2.375505 0.000000 16 H 3.060506 2.143243 3.059436 2.549939 1.758437 17 Br 3.630181 3.450636 2.898434 3.428526 3.083132 18 Cl 3.859767 1.846804 2.377236 2.362883 3.714547 16 17 18 16 H 0.000000 17 Br 4.669794 0.000000 18 Cl 2.895023 5.184823 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9695386 0.5627344 0.3722082 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 523.4579777278 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 523.4310571813 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.058102 0.454958 0.867126 2 C 2 1.9255 1.100 1.949342 -0.252874 -0.149949 3 C 3 1.9255 1.100 2.870980 -1.283854 0.502366 4 C 4 1.9255 1.100 3.722712 -2.055069 -0.504355 5 H 5 1.4430 1.100 4.347781 -1.376598 -1.091679 6 H 6 1.4430 1.100 4.382464 -2.768492 -0.005003 7 H 7 1.4430 1.100 3.093719 -2.613860 -1.202814 8 H 8 1.4430 1.100 2.265642 -1.988227 1.083545 9 H 9 1.4430 1.100 3.522734 -0.775746 1.221536 10 H 10 1.4430 1.100 2.552376 0.481684 -0.693991 11 H 11 1.4430 1.100 1.313064 -0.747988 -0.891682 12 C 12 1.9255 1.100 0.125121 1.491191 0.281321 13 H 13 1.4430 1.100 -0.364174 1.147458 -0.622577 14 H 14 1.4430 1.100 -0.624323 1.821380 0.993420 15 H 15 1.4430 1.100 0.412797 -0.286098 1.348300 16 H 16 1.4430 1.100 1.663501 0.911002 1.656188 17 Br 17 2.0945 1.100 -2.216526 -1.016439 -0.086609 18 Cl 18 1.9735 1.100 1.014253 3.037201 -0.198243 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000270 0.000432 0.000196 Rot= 1.000000 -0.000047 -0.000006 0.000002 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8197227. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1037 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 973 394. Error on total polarization charges = 0.03375 SCF Done: E(RB3LYP) = -3231.82200486 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.64680401D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.50D-02 6.96D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.77D-03 9.51D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.46D-04 1.34D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.65D-07 1.55D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.93D-09 4.44D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.83D-12 2.19D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.70D-15 9.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000328800 0.000382278 0.000398534 2 6 0.000376641 0.000627747 0.000266697 3 6 -0.000071158 0.000048597 -0.000015948 4 6 -0.000076725 0.000292111 -0.000215405 5 1 0.000024416 0.000029726 0.000028502 6 1 -0.000040996 -0.000015048 -0.000038339 7 1 -0.000005118 0.000077894 -0.000053483 8 1 -0.000033118 -0.000002686 -0.000044431 9 1 -0.000009551 -0.000044085 0.000029366 10 1 0.000057464 0.000058262 0.000066528 11 1 0.000039140 0.000099478 -0.000008707 12 6 0.000341639 0.000512765 0.000631884 13 1 -0.000019172 0.000033841 0.000087379 14 1 0.000074591 0.000076468 0.000077687 15 1 0.000023247 0.000023191 0.000014734 16 1 0.000024675 0.000013854 0.000045296 17 35 -0.002704424 -0.002477567 -0.000480038 18 17 0.001669649 0.000263174 -0.000790255 ------------------------------------------------------------------- Cartesian Forces: Max 0.002704424 RMS 0.000596013 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: 93 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 8.57673 # OF POINTS ALONG THE PATH = 209 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059979 0.457139 0.869411 2 6 0 1.951461 -0.249310 -0.148408 3 6 0 2.870561 -1.283588 0.502261 4 6 0 3.722274 -2.053366 -0.505575 5 1 0 4.349568 -1.374337 -1.089874 6 1 0 4.379855 -2.769651 -0.007461 7 1 0 3.093196 -2.608734 -1.206682 8 1 0 2.263289 -1.988604 1.080626 9 1 0 3.522220 -0.778613 1.223719 10 1 0 2.556357 0.485790 -0.689592 11 1 0 1.315477 -0.741401 -0.892418 12 6 0 0.127103 1.494120 0.284943 13 1 0 -0.365620 1.149631 -0.616860 14 1 0 -0.619493 1.826713 0.998977 15 1 0 0.414360 -0.284525 1.349355 16 1 0 1.665215 0.911966 1.659306 17 35 0 -2.218867 -1.018587 -0.087028 18 17 0 1.017525 3.037712 -0.199799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526357 0.000000 3 C 2.538333 1.529002 0.000000 4 C 3.909097 2.553031 1.527648 0.000000 5 H 4.244349 2.811220 2.174992 1.093610 0.000000 6 H 4.711969 3.502724 2.178570 1.092517 1.766193 7 H 4.224182 2.826726 2.173952 1.093492 1.765177 8 H 2.733903 2.152418 1.095597 2.156123 3.072614 9 H 2.777634 2.151785 1.095518 2.157655 2.528261 10 H 2.161124 1.095058 2.156372 2.800097 2.614557 11 H 2.146117 1.095527 2.158097 2.768316 3.105689 12 C 1.512346 2.560396 3.910173 5.112224 5.286528 13 H 2.172759 2.746880 4.200697 5.194464 5.369093 14 H 2.170978 3.498023 4.701188 6.014119 6.269097 15 H 1.094183 2.146443 2.783634 4.184718 4.756406 16 H 1.094126 2.167563 2.758998 4.208491 4.471121 17 Br 3.720669 4.241131 5.130280 6.045090 6.654066 18 Cl 2.793629 3.417512 4.753973 5.773061 5.600082 6 7 8 9 10 6 H 0.000000 7 H 1.766216 0.000000 8 H 2.504759 2.510993 0.000000 9 H 2.493105 3.072499 1.751988 0.000000 10 H 3.793198 3.183027 3.056500 2.488447 0.000000 11 H 3.779862 2.597302 2.519279 3.057635 1.756963 12 C 6.029191 5.277884 4.162424 4.192068 2.804946 13 H 6.184794 5.141654 4.431833 4.713932 2.997319 14 H 6.865344 6.190491 4.782650 4.898165 3.838666 15 H 4.872571 4.371663 2.528762 3.149397 3.055952 16 H 4.868437 4.759028 3.017593 2.548777 2.548152 17 Br 6.827568 5.656873 4.732237 5.893702 5.042717 18 Cl 6.713249 6.099555 5.334347 4.781656 3.019967 11 12 13 14 15 11 H 0.000000 12 C 2.792126 0.000000 13 H 2.545196 1.083834 0.000000 14 H 3.730508 1.085296 1.770260 0.000000 15 H 2.458922 2.092623 2.555617 2.376750 0.000000 16 H 3.060594 2.143261 3.059691 2.548075 1.758494 17 Br 3.635530 3.457692 2.901106 3.439932 3.088030 18 Cl 3.853594 1.846754 2.377368 2.362924 3.714962 16 17 18 16 H 0.000000 17 Br 4.675769 0.000000 18 Cl 2.897337 5.190425 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9697417 0.5615054 0.3717675 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 523.2086818931 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 523.1817795639 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.059979 0.457139 0.869411 2 C 2 1.9255 1.100 1.951461 -0.249310 -0.148408 3 C 3 1.9255 1.100 2.870561 -1.283588 0.502261 4 C 4 1.9255 1.100 3.722274 -2.053366 -0.505575 5 H 5 1.4430 1.100 4.349568 -1.374337 -1.089874 6 H 6 1.4430 1.100 4.379855 -2.769651 -0.007461 7 H 7 1.4430 1.100 3.093196 -2.608734 -1.206682 8 H 8 1.4430 1.100 2.263289 -1.988604 1.080626 9 H 9 1.4430 1.100 3.522220 -0.778613 1.223719 10 H 10 1.4430 1.100 2.556357 0.485790 -0.689592 11 H 11 1.4430 1.100 1.315477 -0.741401 -0.892418 12 C 12 1.9255 1.100 0.127103 1.494120 0.284943 13 H 13 1.4430 1.100 -0.365620 1.149631 -0.616860 14 H 14 1.4430 1.100 -0.619493 1.826713 0.998977 15 H 15 1.4430 1.100 0.414360 -0.284525 1.349355 16 H 16 1.4430 1.100 1.665215 0.911966 1.659306 17 Br 17 2.0945 1.100 -2.218867 -1.018587 -0.087028 18 Cl 18 1.9735 1.100 1.017525 3.037712 -0.199799 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000269 0.000432 0.000198 Rot= 1.000000 -0.000048 -0.000006 0.000001 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8187312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1523 667. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1117 585. Error on total polarization charges = 0.03375 SCF Done: E(RB3LYP) = -3231.82206978 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.64781284D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.49D-02 6.93D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.77D-03 9.52D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.46D-04 1.33D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.65D-07 1.54D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.92D-09 4.32D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.79D-12 2.15D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.66D-15 9.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320516 0.000372734 0.000393677 2 6 0.000357621 0.000604092 0.000262796 3 6 -0.000074622 0.000044711 -0.000016667 4 6 -0.000071634 0.000293417 -0.000212067 5 1 0.000023473 0.000030097 0.000027987 6 1 -0.000039232 -0.000013427 -0.000037900 7 1 -0.000004013 0.000076537 -0.000052280 8 1 -0.000032275 -0.000003143 -0.000043762 9 1 -0.000010299 -0.000043120 0.000028528 10 1 0.000054928 0.000055654 0.000064424 11 1 0.000037070 0.000096241 -0.000007649 12 6 0.000335430 0.000502627 0.000621983 13 1 -0.000018532 0.000033389 0.000086135 14 1 0.000073186 0.000074505 0.000075908 15 1 0.000022553 0.000023122 0.000015401 16 1 0.000024728 0.000013486 0.000044045 17 35 -0.002627487 -0.002411206 -0.000474988 18 17 0.001628590 0.000250285 -0.000775572 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627487 RMS 0.000580302 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: 94 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 8.66895 # 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 1.061857 0.459321 0.871725 2 6 0 1.953529 -0.245790 -0.146850 3 6 0 2.870113 -1.283338 0.502150 4 6 0 3.721856 -2.051613 -0.506806 5 1 0 4.351337 -1.371995 -1.088057 6 1 0 4.377296 -2.770728 -0.009952 7 1 0 3.092736 -2.603569 -1.210567 8 1 0 2.260931 -1.989022 1.077677 9 1 0 3.521642 -0.781490 1.225902 10 1 0 2.560268 0.489824 -0.685216 11 1 0 1.317821 -0.734860 -0.893099 12 6 0 0.129100 1.497062 0.288594 13 1 0 -0.367053 1.151822 -0.611096 14 1 0 -0.614635 1.832054 1.004550 15 1 0 0.415917 -0.282919 1.350479 16 1 0 1.666974 0.912930 1.662417 17 35 0 -2.221202 -1.020731 -0.087452 18 17 0 1.020798 3.038210 -0.201363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526354 0.000000 3 C 2.538353 1.528997 0.000000 4 C 3.909058 2.552948 1.527647 0.000000 5 H 4.244426 2.811351 2.175005 1.093609 0.000000 6 H 4.711975 3.502670 2.178573 1.092516 1.766193 7 H 4.223944 2.826377 2.173930 1.093492 1.765180 8 H 2.733967 2.152399 1.095593 2.156109 3.072609 9 H 2.777696 2.151837 1.095517 2.157678 2.528141 10 H 2.161072 1.095034 2.156373 2.800004 2.614686 11 H 2.146204 1.095537 2.158044 2.768112 3.105828 12 C 1.512278 2.560407 3.910163 5.112108 5.287149 13 H 2.172579 2.748444 4.201019 5.195387 5.372183 14 H 2.170867 3.498375 4.701228 6.014335 6.269435 15 H 1.094241 2.146538 2.782728 4.184139 4.756057 16 H 1.094130 2.167532 2.759956 4.209108 4.471219 17 Br 3.726801 4.246462 5.132064 6.046364 6.657542 18 Cl 2.793541 3.414325 4.752964 5.770208 5.597198 6 7 8 9 10 6 H 0.000000 7 H 1.766214 0.000000 8 H 2.504596 2.511101 0.000000 9 H 2.493300 3.072509 1.751998 0.000000 10 H 3.793254 3.182546 3.056481 2.488544 0.000000 11 H 3.779562 2.596764 2.519193 3.057640 1.756913 12 C 6.029123 5.276912 4.161746 4.192813 2.805960 13 H 6.185193 5.141252 4.429803 4.715316 3.002156 14 H 6.865435 6.190808 4.782766 4.897795 3.838867 15 H 4.871600 4.371468 2.527703 3.147955 3.056048 16 H 4.869497 4.759475 3.019277 2.549784 2.547229 17 Br 6.827054 5.657270 4.731239 5.895964 5.049906 18 Cl 6.711667 6.094349 5.333566 4.783452 3.016347 11 12 13 14 15 11 H 0.000000 12 C 2.791224 0.000000 13 H 2.545171 1.083882 0.000000 14 H 3.731556 1.085336 1.770402 0.000000 15 H 2.459944 2.092414 2.553292 2.377986 0.000000 16 H 3.060683 2.143281 3.059934 2.546236 1.758552 17 Br 3.640806 3.464767 2.903801 3.451363 3.092961 18 Cl 3.847438 1.846705 2.377492 2.362981 3.715373 16 17 18 16 H 0.000000 17 Br 4.681773 0.000000 18 Cl 2.899661 5.196011 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9699546 0.5602801 0.3713297 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 522.9608011679 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 522.9339169876 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.061857 0.459321 0.871725 2 C 2 1.9255 1.100 1.953529 -0.245790 -0.146850 3 C 3 1.9255 1.100 2.870113 -1.283338 0.502150 4 C 4 1.9255 1.100 3.721856 -2.051613 -0.506806 5 H 5 1.4430 1.100 4.351337 -1.371995 -1.088057 6 H 6 1.4430 1.100 4.377296 -2.770728 -0.009952 7 H 7 1.4430 1.100 3.092736 -2.603569 -1.210567 8 H 8 1.4430 1.100 2.260931 -1.989022 1.077677 9 H 9 1.4430 1.100 3.521642 -0.781490 1.225902 10 H 10 1.4430 1.100 2.560268 0.489824 -0.685216 11 H 11 1.4430 1.100 1.317821 -0.734860 -0.893099 12 C 12 1.9255 1.100 0.129100 1.497062 0.288594 13 H 13 1.4430 1.100 -0.367053 1.151822 -0.611096 14 H 14 1.4430 1.100 -0.614635 1.832054 1.004550 15 H 15 1.4430 1.100 0.415917 -0.282919 1.350479 16 H 16 1.4430 1.100 1.666974 0.912930 1.662417 17 Br 17 2.0945 1.100 -2.221202 -1.020731 -0.087452 18 Cl 18 1.9735 1.100 1.020798 3.038210 -0.201363 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.15D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000268 0.000433 0.000199 Rot= 1.000000 -0.000049 -0.000006 0.000001 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8177403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 996 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 9. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 878 581. Error on total polarization charges = 0.03374 SCF Done: E(RB3LYP) = -3231.82213305 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.64875394D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.48D-02 6.90D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.77D-03 9.53D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.47D-04 1.32D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.65D-07 1.52D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.92D-09 4.25D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.76D-12 2.11D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.61D-15 9.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312654 0.000363165 0.000388330 2 6 0.000340705 0.000581897 0.000258854 3 6 -0.000077465 0.000040810 -0.000017397 4 6 -0.000066623 0.000293954 -0.000208741 5 1 0.000022586 0.000030362 0.000027483 6 1 -0.000037539 -0.000011939 -0.000037462 7 1 -0.000002970 0.000075187 -0.000051095 8 1 -0.000031472 -0.000003548 -0.000043159 9 1 -0.000010970 -0.000042266 0.000027732 10 1 0.000052662 0.000053270 0.000062527 11 1 0.000035257 0.000093214 -0.000006703 12 6 0.000329408 0.000491472 0.000610345 13 1 -0.000017683 0.000032826 0.000084608 14 1 0.000071764 0.000072618 0.000073787 15 1 0.000021921 0.000022978 0.000015918 16 1 0.000024681 0.000013143 0.000042839 17 35 -0.002554020 -0.002344634 -0.000468722 18 17 0.001587104 0.000237492 -0.000759146 ------------------------------------------------------------------- Cartesian Forces: Max 0.002554020 RMS 0.000564792 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: 95 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 8.76118 # 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 1.063737 0.461502 0.874067 2 6 0 1.955555 -0.242307 -0.145276 3 6 0 2.869637 -1.283104 0.502031 4 6 0 3.721457 -2.049813 -0.508050 5 1 0 4.353093 -1.369574 -1.086228 6 1 0 4.374785 -2.771728 -0.012480 7 1 0 3.092340 -2.598363 -1.214471 8 1 0 2.258566 -1.989479 1.074692 9 1 0 3.521002 -0.784385 1.228089 10 1 0 2.564125 0.493795 -0.680853 11 1 0 1.320110 -0.728355 -0.893732 12 6 0 0.131115 1.500012 0.292265 13 1 0 -0.368457 1.154024 -0.605302 14 1 0 -0.609760 1.837397 1.010118 15 1 0 0.417471 -0.281284 1.351664 16 1 0 1.668771 0.913896 1.665523 17 35 0 -2.223532 -1.022870 -0.087882 18 17 0 1.024071 3.038695 -0.202934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526351 0.000000 3 C 2.538373 1.528990 0.000000 4 C 3.909019 2.552860 1.527646 0.000000 5 H 4.244462 2.811461 2.175014 1.093608 0.000000 6 H 4.711983 3.502611 2.178576 1.092515 1.766194 7 H 4.223742 2.826033 2.173909 1.093493 1.765182 8 H 2.734077 2.152382 1.095589 2.156099 3.072605 9 H 2.777718 2.151884 1.095517 2.157700 2.528020 10 H 2.161014 1.095009 2.156368 2.799860 2.614743 11 H 2.146299 1.095545 2.157993 2.767936 3.105995 12 C 1.512210 2.560410 3.910146 5.111978 5.287709 13 H 2.172395 2.749981 4.201314 5.196290 5.375209 14 H 2.170758 3.498706 4.701264 6.014539 6.269708 15 H 1.094299 2.146637 2.781842 4.183606 4.755714 16 H 1.094134 2.167497 2.760906 4.209692 4.471236 17 Br 3.732941 4.251746 5.133818 6.047648 6.660998 18 Cl 2.793461 3.411152 4.751951 5.767313 5.594232 6 7 8 9 10 6 H 0.000000 7 H 1.766211 0.000000 8 H 2.504444 2.511212 0.000000 9 H 2.493489 3.072518 1.752007 0.000000 10 H 3.793264 3.182012 3.056461 2.488658 0.000000 11 H 3.779288 2.596267 2.519093 3.057645 1.756855 12 C 6.029044 5.275963 4.161104 4.193515 2.806950 13 H 6.185573 5.140877 4.427781 4.716635 3.006934 14 H 6.865525 6.191147 4.782933 4.897392 3.839036 15 H 4.870682 4.371365 2.526713 3.146473 3.056141 16 H 4.870527 4.759924 3.021014 2.550739 2.546296 17 Br 6.826564 5.657727 4.730234 5.898163 5.057029 18 Cl 6.710036 6.089119 5.332808 4.785231 3.012755 11 12 13 14 15 11 H 0.000000 12 C 2.790325 0.000000 13 H 2.545152 1.083931 0.000000 14 H 3.732576 1.085374 1.770539 0.000000 15 H 2.460982 2.092209 2.550982 2.379215 0.000000 16 H 3.060774 2.143305 3.060165 2.544428 1.758612 17 Br 3.646029 3.471859 2.906526 3.462801 3.097925 18 Cl 3.841289 1.846656 2.377607 2.363051 3.715777 16 17 18 16 H 0.000000 17 Br 4.687805 0.000000 18 Cl 2.901989 5.201583 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9701775 0.5590579 0.3708944 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 522.7142556204 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 522.6873895198 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.063737 0.461502 0.874067 2 C 2 1.9255 1.100 1.955555 -0.242307 -0.145276 3 C 3 1.9255 1.100 2.869637 -1.283104 0.502031 4 C 4 1.9255 1.100 3.721457 -2.049813 -0.508050 5 H 5 1.4430 1.100 4.353093 -1.369574 -1.086228 6 H 6 1.4430 1.100 4.374785 -2.771728 -0.012480 7 H 7 1.4430 1.100 3.092340 -2.598363 -1.214471 8 H 8 1.4430 1.100 2.258566 -1.989479 1.074692 9 H 9 1.4430 1.100 3.521002 -0.784385 1.228089 10 H 10 1.4430 1.100 2.564125 0.493795 -0.680853 11 H 11 1.4430 1.100 1.320110 -0.728355 -0.893732 12 C 12 1.9255 1.100 0.131115 1.500012 0.292265 13 H 13 1.4430 1.100 -0.368457 1.154024 -0.605302 14 H 14 1.4430 1.100 -0.609760 1.837397 1.010118 15 H 15 1.4430 1.100 0.417471 -0.281284 1.351664 16 H 16 1.4430 1.100 1.668771 0.913896 1.665523 17 Br 17 2.0945 1.100 -2.223532 -1.022870 -0.087882 18 Cl 18 1.9735 1.100 1.024071 3.038695 -0.202934 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.16D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000267 0.000433 0.000200 Rot= 1.000000 -0.000050 -0.000006 0.000001 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8177403. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 996 705. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1522 665. Error on total polarization charges = 0.03374 SCF Done: E(RB3LYP) = -3231.82219469 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.64962805D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.47D-02 6.87D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.77D-03 9.55D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.48D-04 1.31D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.65D-07 1.50D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.91D-09 4.26D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.73D-12 2.07D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.57D-15 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305077 0.000353600 0.000382385 2 6 0.000325807 0.000561011 0.000254893 3 6 -0.000079647 0.000036868 -0.000018083 4 6 -0.000061641 0.000293740 -0.000205424 5 1 0.000021766 0.000030521 0.000027001 6 1 -0.000035920 -0.000010587 -0.000037028 7 1 -0.000001982 0.000073848 -0.000049926 8 1 -0.000030700 -0.000003913 -0.000042607 9 1 -0.000011560 -0.000041517 0.000026975 10 1 0.000050643 0.000051042 0.000060802 11 1 0.000033810 0.000090379 -0.000005929 12 6 0.000323584 0.000479525 0.000596841 13 1 -0.000016650 0.000032161 0.000082814 14 1 0.000070257 0.000070864 0.000071546 15 1 0.000021332 0.000022772 0.000016285 16 1 0.000024528 0.000012828 0.000041668 17 35 -0.002484128 -0.002278217 -0.000461003 18 17 0.001545424 0.000225073 -0.000741211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484128 RMS 0.000549526 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: 96 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 8.85341 # 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 1.065622 0.463683 0.876433 2 6 0 1.957550 -0.238856 -0.143684 3 6 0 2.869138 -1.282889 0.501905 4 6 0 3.721079 -2.047967 -0.509305 5 1 0 4.354839 -1.367079 -1.084384 6 1 0 4.372321 -2.772658 -0.015044 7 1 0 3.092005 -2.593116 -1.218394 8 1 0 2.256191 -1.989977 1.071668 9 1 0 3.520305 -0.787306 1.230284 10 1 0 2.567944 0.497709 -0.676491 11 1 0 1.322362 -0.721874 -0.894328 12 6 0 0.133148 1.502965 0.295946 13 1 0 -0.369823 1.156233 -0.599492 14 1 0 -0.604869 1.842740 1.015667 15 1 0 0.419022 -0.279623 1.352902 16 1 0 1.670602 0.914864 1.668626 17 35 0 -2.225860 -1.025004 -0.088315 18 17 0 1.027342 3.039167 -0.204507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526347 0.000000 3 C 2.538396 1.528981 0.000000 4 C 3.908979 2.552763 1.527644 0.000000 5 H 4.244461 2.811548 2.175020 1.093607 0.000000 6 H 4.711995 3.502545 2.178579 1.092514 1.766195 7 H 4.223571 2.825691 2.173889 1.093494 1.765184 8 H 2.734231 2.152369 1.095585 2.156093 3.072602 9 H 2.777706 2.151926 1.095517 2.157718 2.527899 10 H 2.160949 1.094985 2.156355 2.799668 2.614729 11 H 2.146405 1.095553 2.157943 2.767781 3.106176 12 C 1.512144 2.560402 3.910121 5.111830 5.288208 13 H 2.172206 2.751490 4.201578 5.197165 5.378165 14 H 2.170651 3.499018 4.701301 6.014730 6.269917 15 H 1.094357 2.146741 2.780972 4.183114 4.755374 16 H 1.094137 2.167458 2.761855 4.210251 4.471181 17 Br 3.739088 4.256995 5.135549 6.048948 6.664441 18 Cl 2.793388 3.407994 4.750937 5.764379 5.591192 6 7 8 9 10 6 H 0.000000 7 H 1.766209 0.000000 8 H 2.504304 2.511323 0.000000 9 H 2.493672 3.072526 1.752016 0.000000 10 H 3.793230 3.181431 3.056441 2.488784 0.000000 11 H 3.779035 2.595805 2.518980 3.057648 1.756790 12 C 6.028952 5.275030 4.160493 4.194182 2.807918 13 H 6.185927 5.140517 4.425762 4.717893 3.011654 14 H 6.865617 6.191505 4.783150 4.896965 3.839173 15 H 4.869813 4.371345 2.525786 3.144954 3.056231 16 H 4.871535 4.760378 3.022809 2.551652 2.545352 17 Br 6.826101 5.658246 4.729220 5.900306 5.064105 18 Cl 6.708360 6.083865 5.332072 4.787001 3.009191 11 12 13 14 15 11 H 0.000000 12 C 2.789425 0.000000 13 H 2.545134 1.083980 0.000000 14 H 3.733570 1.085410 1.770671 0.000000 15 H 2.462042 2.092009 2.548686 2.380442 0.000000 16 H 3.060868 2.143333 3.060384 2.542652 1.758673 17 Br 3.651222 3.478966 2.909290 3.474240 3.102918 18 Cl 3.835143 1.846606 2.377714 2.363128 3.716174 16 17 18 16 H 0.000000 17 Br 4.693862 0.000000 18 Cl 2.904320 5.207140 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9704102 0.5578381 0.3704611 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 522.4689012870 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 522.4420532064 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.065622 0.463683 0.876433 2 C 2 1.9255 1.100 1.957550 -0.238856 -0.143684 3 C 3 1.9255 1.100 2.869138 -1.282889 0.501905 4 C 4 1.9255 1.100 3.721079 -2.047967 -0.509305 5 H 5 1.4430 1.100 4.354839 -1.367079 -1.084384 6 H 6 1.4430 1.100 4.372321 -2.772658 -0.015044 7 H 7 1.4430 1.100 3.092005 -2.593116 -1.218394 8 H 8 1.4430 1.100 2.256191 -1.989977 1.071668 9 H 9 1.4430 1.100 3.520305 -0.787306 1.230284 10 H 10 1.4430 1.100 2.567944 0.497709 -0.676491 11 H 11 1.4430 1.100 1.322362 -0.721874 -0.894328 12 C 12 1.9255 1.100 0.133148 1.502965 0.295946 13 H 13 1.4430 1.100 -0.369823 1.156233 -0.599492 14 H 14 1.4430 1.100 -0.604869 1.842740 1.015667 15 H 15 1.4430 1.100 0.419022 -0.279623 1.352902 16 H 16 1.4430 1.100 1.670602 0.914864 1.668626 17 Br 17 2.0945 1.100 -2.225860 -1.025004 -0.088315 18 Cl 18 1.9735 1.100 1.027342 3.039167 -0.204507 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.16D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000268 0.000434 0.000200 Rot= 1.000000 -0.000051 -0.000006 0.000001 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8236947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 831. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 999 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 969 685. Error on total polarization charges = 0.03374 SCF Done: E(RB3LYP) = -3231.82225472 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65043378D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.46D-02 6.84D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.77D-03 9.56D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.48D-04 1.30D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.66D-07 1.48D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.91D-09 4.26D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.70D-12 2.04D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.53D-15 9.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297705 0.000344011 0.000375641 2 6 0.000312952 0.000541356 0.000250782 3 6 -0.000081147 0.000032884 -0.000018678 4 6 -0.000056628 0.000292788 -0.000202062 5 1 0.000021018 0.000030575 0.000026548 6 1 -0.000034376 -0.000009372 -0.000036595 7 1 -0.000001041 0.000072527 -0.000048773 8 1 -0.000029956 -0.000004239 -0.000042104 9 1 -0.000012072 -0.000040866 0.000026260 10 1 0.000048882 0.000048966 0.000059254 11 1 0.000032312 0.000087521 -0.000005365 12 6 0.000317986 0.000467423 0.000582091 13 1 -0.000015555 0.000031475 0.000080852 14 1 0.000068931 0.000069583 0.000069624 15 1 0.000020769 0.000022504 0.000016480 16 1 0.000024275 0.000012514 0.000040519 17 35 -0.002418087 -0.002213020 -0.000452204 18 17 0.001504030 0.000213370 -0.000722270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002418087 RMS 0.000534667 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: 97 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 8.94564 # 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 1.067510 0.465861 0.878816 2 6 0 1.959518 -0.235437 -0.142077 3 6 0 2.868617 -1.282693 0.501773 4 6 0 3.720724 -2.046081 -0.510572 5 1 0 4.356580 -1.364515 -1.082524 6 1 0 4.369903 -2.773524 -0.017645 7 1 0 3.091733 -2.587828 -1.222338 8 1 0 2.253808 -1.990515 1.068602 9 1 0 3.519554 -0.790254 1.232486 10 1 0 2.571731 0.501569 -0.672131 11 1 0 1.324581 -0.715421 -0.894889 12 6 0 0.135200 1.505923 0.299634 13 1 0 -0.371156 1.158453 -0.593667 14 1 0 -0.599952 1.848094 1.021201 15 1 0 0.420570 -0.277940 1.354184 16 1 0 1.672461 0.915831 1.671724 17 35 0 -2.228188 -1.027132 -0.088751 18 17 0 1.030611 3.039628 -0.206080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526342 0.000000 3 C 2.538423 1.528970 0.000000 4 C 3.908938 2.552659 1.527642 0.000000 5 H 4.244422 2.811613 2.175023 1.093606 0.000000 6 H 4.712012 3.502474 2.178584 1.092512 1.766196 7 H 4.223428 2.825353 2.173871 1.093494 1.765186 8 H 2.734429 2.152358 1.095581 2.156089 3.072600 9 H 2.777666 2.151966 1.095517 2.157736 2.527778 10 H 2.160878 1.094961 2.156336 2.799430 2.614648 11 H 2.146519 1.095561 2.157895 2.767645 3.106372 12 C 1.512079 2.560387 3.910091 5.111668 5.288651 13 H 2.172015 2.752981 4.201822 5.198021 5.381063 14 H 2.170546 3.499315 4.701341 6.014912 6.270066 15 H 1.094415 2.146849 2.780120 4.182661 4.755036 16 H 1.094140 2.167417 2.762804 4.210787 4.471058 17 Br 3.745242 4.262218 5.137261 6.050268 6.667877 18 Cl 2.793321 3.404852 4.749925 5.761411 5.588086 6 7 8 9 10 6 H 0.000000 7 H 1.766207 0.000000 8 H 2.504175 2.511435 0.000000 9 H 2.493848 3.072533 1.752026 0.000000 10 H 3.793153 3.180803 3.056421 2.488923 0.000000 11 H 3.778800 2.595372 2.518854 3.057651 1.756721 12 C 6.028851 5.274115 4.159915 4.194817 2.808868 13 H 6.186266 5.140180 4.423751 4.719101 3.016328 14 H 6.865713 6.191882 4.783420 4.896514 3.839280 15 H 4.868992 4.371402 2.524921 3.143402 3.056317 16 H 4.872525 4.760836 3.024660 2.552530 2.544397 17 Br 6.825668 5.658829 4.728198 5.902398 5.071142 18 Cl 6.706647 6.078591 5.331356 4.788769 3.005661 11 12 13 14 15 11 H 0.000000 12 C 2.788527 0.000000 13 H 2.545125 1.084029 0.000000 14 H 3.734546 1.085443 1.770806 0.000000 15 H 2.463118 2.091812 2.546405 2.381673 0.000000 16 H 3.060965 2.143364 3.060593 2.540896 1.758736 17 Br 3.656390 3.486089 2.912094 3.485696 3.107936 18 Cl 3.829004 1.846553 2.377813 2.363198 3.716562 16 17 18 16 H 0.000000 17 Br 4.699940 0.000000 18 Cl 2.906653 5.212684 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9706515 0.5566203 0.3700293 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 522.2245626876 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 522.1977325877 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.067510 0.465861 0.878816 2 C 2 1.9255 1.100 1.959518 -0.235437 -0.142077 3 C 3 1.9255 1.100 2.868617 -1.282693 0.501773 4 C 4 1.9255 1.100 3.720724 -2.046081 -0.510572 5 H 5 1.4430 1.100 4.356580 -1.364515 -1.082524 6 H 6 1.4430 1.100 4.369903 -2.773524 -0.017645 7 H 7 1.4430 1.100 3.091733 -2.587828 -1.222338 8 H 8 1.4430 1.100 2.253808 -1.990515 1.068602 9 H 9 1.4430 1.100 3.519554 -0.790254 1.232486 10 H 10 1.4430 1.100 2.571731 0.501569 -0.672131 11 H 11 1.4430 1.100 1.324581 -0.715421 -0.894889 12 C 12 1.9255 1.100 0.135200 1.505923 0.299634 13 H 13 1.4430 1.100 -0.371156 1.158453 -0.593667 14 H 14 1.4430 1.100 -0.599952 1.848094 1.021201 15 H 15 1.4430 1.100 0.420570 -0.277940 1.354184 16 H 16 1.4430 1.100 1.672461 0.915831 1.671724 17 Br 17 2.0945 1.100 -2.228188 -1.027132 -0.088751 18 Cl 18 1.9735 1.100 1.030611 3.039628 -0.206080 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.16D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000268 0.000434 0.000201 Rot= 1.000000 -0.000052 -0.000006 0.000001 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8266800. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1392. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 884 625. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 890 612. Error on total polarization charges = 0.03374 SCF Done: E(RB3LYP) = -3231.82231317 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65117059D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.45D-02 6.81D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.77D-03 9.57D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.49D-04 1.30D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.67D-07 1.46D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.91D-09 4.25D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.67D-12 2.01D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.48D-15 9.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290689 0.000334614 0.000368290 2 6 0.000301065 0.000522298 0.000246232 3 6 -0.000082155 0.000028957 -0.000019323 4 6 -0.000051593 0.000291145 -0.000198619 5 1 0.000020348 0.000030527 0.000026128 6 1 -0.000032907 -0.000008285 -0.000036145 7 1 -0.000000138 0.000071215 -0.000047637 8 1 -0.000029217 -0.000004526 -0.000041614 9 1 -0.000012520 -0.000040246 0.000025548 10 1 0.000047229 0.000046948 0.000057703 11 1 0.000030724 0.000084682 -0.000004663 12 6 0.000312469 0.000456077 0.000567716 13 1 -0.000014596 0.000030926 0.000079012 14 1 0.000067195 0.000067631 0.000067438 15 1 0.000020284 0.000022298 0.000016562 16 1 0.000024004 0.000012164 0.000039383 17 35 -0.002354793 -0.002149351 -0.000442738 18 17 0.001463915 0.000202926 -0.000703273 ------------------------------------------------------------------- Cartesian Forces: Max 0.002354793 RMS 0.000520253 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: 98 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 9.03787 # 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 1.069404 0.468039 0.881216 2 6 0 1.961461 -0.232051 -0.140458 3 6 0 2.868077 -1.282517 0.501632 4 6 0 3.720392 -2.044157 -0.511850 5 1 0 4.358321 -1.361887 -1.080646 6 1 0 4.367528 -2.774331 -0.020280 7 1 0 3.091523 -2.582499 -1.226302 8 1 0 2.251415 -1.991090 1.065494 9 1 0 3.518750 -0.793233 1.234695 10 1 0 2.575487 0.505372 -0.667779 11 1 0 1.326762 -0.708999 -0.895410 12 6 0 0.137271 1.508887 0.303326 13 1 0 -0.372447 1.160685 -0.587836 14 1 0 -0.595021 1.853447 1.026710 15 1 0 0.422120 -0.276233 1.355507 16 1 0 1.674351 0.916802 1.674815 17 35 0 -2.230516 -1.029256 -0.089190 18 17 0 1.033879 3.040079 -0.207653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526338 0.000000 3 C 2.538455 1.528957 0.000000 4 C 3.908899 2.552547 1.527640 0.000000 5 H 4.244349 2.811658 2.175024 1.093605 0.000000 6 H 4.712035 3.502398 2.178590 1.092511 1.766198 7 H 4.223314 2.825014 2.173853 1.093495 1.765187 8 H 2.734671 2.152350 1.095576 2.156090 3.072598 9 H 2.777597 2.152003 1.095516 2.157751 2.527657 10 H 2.160802 1.094938 2.156311 2.799146 2.614500 11 H 2.146637 1.095571 2.157846 2.767531 3.106594 12 C 1.512017 2.560367 3.910059 5.111495 5.289044 13 H 2.171822 2.754449 4.202044 5.198857 5.383902 14 H 2.170446 3.499598 4.701385 6.015087 6.270161 15 H 1.094472 2.146959 2.779283 4.182245 4.754699 16 H 1.094142 2.167374 2.763756 4.211302 4.470871 17 Br 3.751407 4.267416 5.138955 6.051609 6.671312 18 Cl 2.793258 3.401729 4.748916 5.758415 5.584921 6 7 8 9 10 6 H 0.000000 7 H 1.766205 0.000000 8 H 2.504058 2.511548 0.000000 9 H 2.494020 3.072540 1.752036 0.000000 10 H 3.793035 3.180124 3.056400 2.489081 0.000000 11 H 3.778586 2.594971 2.518707 3.057655 1.756653 12 C 6.028744 5.273216 4.159369 4.195426 2.809801 13 H 6.186585 5.139859 4.421747 4.720257 3.020951 14 H 6.865815 6.192276 4.783740 4.896048 3.839365 15 H 4.868217 4.371535 2.524117 3.141815 3.056400 16 H 4.873501 4.761299 3.026568 2.553377 2.543436 17 Br 6.825264 5.659478 4.727169 5.904442 5.078141 18 Cl 6.704900 6.073297 5.330663 4.790535 3.002168 11 12 13 14 15 11 H 0.000000 12 C 2.787629 0.000000 13 H 2.545119 1.084079 0.000000 14 H 3.735495 1.085476 1.770937 0.000000 15 H 2.464202 2.091621 2.544141 2.382901 0.000000 16 H 3.061062 2.143399 3.060792 2.539171 1.758798 17 Br 3.661527 3.493230 2.914946 3.497149 3.112985 18 Cl 3.822876 1.846498 2.377902 2.363274 3.716940 16 17 18 16 H 0.000000 17 Br 4.706043 0.000000 18 Cl 2.908985 5.218218 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9709003 0.5554039 0.3695986 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 521.9810422505 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 521.9542300983 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.069404 0.468039 0.881216 2 C 2 1.9255 1.100 1.961461 -0.232051 -0.140458 3 C 3 1.9255 1.100 2.868077 -1.282517 0.501632 4 C 4 1.9255 1.100 3.720392 -2.044157 -0.511850 5 H 5 1.4430 1.100 4.358321 -1.361887 -1.080646 6 H 6 1.4430 1.100 4.367528 -2.774331 -0.020280 7 H 7 1.4430 1.100 3.091523 -2.582499 -1.226302 8 H 8 1.4430 1.100 2.251415 -1.991090 1.065494 9 H 9 1.4430 1.100 3.518750 -0.793233 1.234695 10 H 10 1.4430 1.100 2.575487 0.505372 -0.667779 11 H 11 1.4430 1.100 1.326762 -0.708999 -0.895410 12 C 12 1.9255 1.100 0.137271 1.508887 0.303326 13 H 13 1.4430 1.100 -0.372447 1.160685 -0.587836 14 H 14 1.4430 1.100 -0.595021 1.853447 1.026710 15 H 15 1.4430 1.100 0.422120 -0.276233 1.355507 16 H 16 1.4430 1.100 1.674351 0.916802 1.674815 17 Br 17 2.0945 1.100 -2.230516 -1.029256 -0.089190 18 Cl 18 1.9735 1.100 1.033879 3.040079 -0.207653 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.16D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000269 0.000434 0.000201 Rot= 1.000000 -0.000054 -0.000006 0.000001 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8276763. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 999 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 857 504. Error on total polarization charges = 0.03374 SCF Done: E(RB3LYP) = -3231.82237008 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65184359D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.44D-02 6.77D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.77D-03 9.58D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.49D-04 1.29D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.68D-07 1.44D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.91D-09 4.24D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.63D-12 1.98D-07. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.36D-15 8.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000284043 0.000325734 0.000360702 2 6 0.000289338 0.000503385 0.000241390 3 6 -0.000082799 0.000025217 -0.000020057 4 6 -0.000046619 0.000288906 -0.000195081 5 1 0.000019740 0.000030379 0.000025737 6 1 -0.000031516 -0.000007302 -0.000035668 7 1 0.000000731 0.000069907 -0.000046509 8 1 -0.000028457 -0.000004771 -0.000041101 9 1 -0.000012909 -0.000039601 0.000024806 10 1 0.000045567 0.000044931 0.000056047 11 1 0.000029409 0.000082012 -0.000003936 12 6 0.000306799 0.000444483 0.000552696 13 1 -0.000013517 0.000030365 0.000077076 14 1 0.000065413 0.000065730 0.000065157 15 1 0.000019902 0.000022128 0.000016679 16 1 0.000023761 0.000011907 0.000038203 17 35 -0.002293142 -0.002086946 -0.000432621 18 17 0.001424255 0.000193534 -0.000683520 ------------------------------------------------------------------- Cartesian Forces: Max 0.002293142 RMS 0.000506064 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: 99 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 9.13009 # 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 1.071308 0.470219 0.883631 2 6 0 1.963380 -0.228697 -0.138827 3 6 0 2.867518 -1.282361 0.501482 4 6 0 3.720084 -2.042196 -0.513139 5 1 0 4.360065 -1.359199 -1.078747 6 1 0 4.365194 -2.775084 -0.022950 7 1 0 3.091375 -2.577128 -1.230290 8 1 0 2.249016 -1.991704 1.062343 9 1 0 3.517896 -0.796240 1.236908 10 1 0 2.579212 0.509116 -0.663440 11 1 0 1.328902 -0.702610 -0.895888 12 6 0 0.139361 1.511854 0.307016 13 1 0 -0.373689 1.162928 -0.582007 14 1 0 -0.590085 1.858794 1.032185 15 1 0 0.423679 -0.274497 1.356881 16 1 0 1.676276 0.917785 1.677892 17 35 0 -2.232847 -1.031375 -0.089630 18 17 0 1.037147 3.040522 -0.209222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526334 0.000000 3 C 2.538492 1.528944 0.000000 4 C 3.908863 2.552430 1.527637 0.000000 5 H 4.244245 2.811687 2.175023 1.093604 0.000000 6 H 4.712066 3.502317 2.178598 1.092510 1.766200 7 H 4.223228 2.824675 2.173837 1.093496 1.765188 8 H 2.734958 2.152345 1.095572 2.156093 3.072598 9 H 2.777502 2.152039 1.095516 2.157766 2.527534 10 H 2.160721 1.094914 2.156283 2.798816 2.614291 11 H 2.146759 1.095581 2.157799 2.767442 3.106846 12 C 1.511957 2.560340 3.910025 5.111311 5.289388 13 H 2.171626 2.755889 4.202239 5.199667 5.386678 14 H 2.170354 3.499867 4.701438 6.015256 6.270207 15 H 1.094527 2.147072 2.778461 4.181868 4.754366 16 H 1.094144 2.167330 2.764713 4.211800 4.470620 17 Br 3.757588 4.272591 5.140635 6.052975 6.674751 18 Cl 2.793198 3.398626 4.747913 5.755392 5.581703 6 7 8 9 10 6 H 0.000000 7 H 1.766202 0.000000 8 H 2.503949 2.511664 0.000000 9 H 2.494190 3.072547 1.752046 0.000000 10 H 3.792879 3.179391 3.056380 2.489258 0.000000 11 H 3.778391 2.594600 2.518540 3.057660 1.756584 12 C 6.028630 5.272330 4.158856 4.196010 2.810719 13 H 6.186881 5.139548 4.419748 4.721359 3.025513 14 H 6.865926 6.192684 4.784113 4.895572 3.839430 15 H 4.867486 4.371746 2.523372 3.140190 3.056480 16 H 4.874467 4.761769 3.028540 2.554195 2.542468 17 Br 6.824889 5.660194 4.726136 5.906440 5.085104 18 Cl 6.703124 6.067984 5.329991 4.792302 2.998716 11 12 13 14 15 11 H 0.000000 12 C 2.786726 0.000000 13 H 2.545108 1.084128 0.000000 14 H 3.736412 1.085508 1.771065 0.000000 15 H 2.465295 2.091435 2.541903 2.384130 0.000000 16 H 3.061159 2.143438 3.060980 2.537485 1.758858 17 Br 3.666633 3.500388 2.917854 3.508592 3.118074 18 Cl 3.816762 1.846442 2.377979 2.363356 3.717307 16 17 18 16 H 0.000000 17 Br 4.712176 0.000000 18 Cl 2.911306 5.223745 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9711559 0.5541886 0.3691687 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 521.7381762693 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 521.7113820410 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.071308 0.470219 0.883631 2 C 2 1.9255 1.100 1.963380 -0.228697 -0.138827 3 C 3 1.9255 1.100 2.867518 -1.282361 0.501482 4 C 4 1.9255 1.100 3.720084 -2.042196 -0.513139 5 H 5 1.4430 1.100 4.360065 -1.359199 -1.078747 6 H 6 1.4430 1.100 4.365194 -2.775084 -0.022950 7 H 7 1.4430 1.100 3.091375 -2.577128 -1.230290 8 H 8 1.4430 1.100 2.249016 -1.991704 1.062343 9 H 9 1.4430 1.100 3.517896 -0.796240 1.236908 10 H 10 1.4430 1.100 2.579212 0.509116 -0.663440 11 H 11 1.4430 1.100 1.328902 -0.702610 -0.895888 12 C 12 1.9255 1.100 0.139361 1.511854 0.307016 13 H 13 1.4430 1.100 -0.373689 1.162928 -0.582007 14 H 14 1.4430 1.100 -0.590085 1.858794 1.032185 15 H 15 1.4430 1.100 0.423679 -0.274497 1.356881 16 H 16 1.4430 1.100 1.676276 0.917785 1.677892 17 Br 17 2.0945 1.100 -2.232847 -1.031375 -0.089630 18 Cl 18 1.9735 1.100 1.037147 3.040522 -0.209222 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.16D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000270 0.000435 0.000200 Rot= 1.000000 -0.000055 -0.000006 0.000001 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8286732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 797 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 999 205. Error on total polarization charges = 0.03374 SCF Done: E(RB3LYP) = -3231.82242544 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65245512D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.43D-02 6.74D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.77D-03 9.60D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.50D-04 1.28D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.69D-07 1.42D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.91D-09 4.23D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.60D-12 1.95D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.31D-15 8.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277828 0.000317413 0.000352904 2 6 0.000277867 0.000484709 0.000236341 3 6 -0.000083114 0.000021691 -0.000020821 4 6 -0.000041770 0.000286142 -0.000191430 5 1 0.000019171 0.000030144 0.000025361 6 1 -0.000030195 -0.000006404 -0.000035164 7 1 0.000001560 0.000068594 -0.000045376 8 1 -0.000027676 -0.000004974 -0.000040555 9 1 -0.000013237 -0.000038929 0.000024039 10 1 0.000043923 0.000042933 0.000054333 11 1 0.000028036 0.000079314 -0.000003156 12 6 0.000301024 0.000432699 0.000536947 13 1 -0.000012417 0.000029769 0.000074993 14 1 0.000063753 0.000063970 0.000062788 15 1 0.000019783 0.000021997 0.000017044 16 1 0.000023565 0.000011776 0.000036966 17 35 -0.002233036 -0.002026058 -0.000422118 18 17 0.001384935 0.000185214 -0.000663098 ------------------------------------------------------------------- Cartesian Forces: Max 0.002233036 RMS 0.000492117 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: 100 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 9.22232 # 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 1.073227 0.472407 0.886062 2 6 0 1.965273 -0.225378 -0.137185 3 6 0 2.866942 -1.282224 0.501323 4 6 0 3.719801 -2.040200 -0.514439 5 1 0 4.361816 -1.356455 -1.076826 6 1 0 4.362899 -2.775788 -0.025654 7 1 0 3.091288 -2.571714 -1.234300 8 1 0 2.246611 -1.992353 1.059153 9 1 0 3.516995 -0.799275 1.239123 10 1 0 2.582901 0.512795 -0.659125 11 1 0 1.330994 -0.696262 -0.896316 12 6 0 0.141471 1.514824 0.310702 13 1 0 -0.374876 1.165181 -0.576188 14 1 0 -0.585144 1.864139 1.037616 15 1 0 0.425262 -0.272725 1.358321 16 1 0 1.678246 0.918795 1.680947 17 35 0 -2.235181 -1.033491 -0.090071 18 17 0 1.040414 3.040959 -0.210786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526330 0.000000 3 C 2.538537 1.528929 0.000000 4 C 3.908830 2.552306 1.527635 0.000000 5 H 4.244111 2.811703 2.175019 1.093603 0.000000 6 H 4.712105 3.502233 2.178606 1.092509 1.766202 7 H 4.223171 2.824334 2.173822 1.093496 1.765189 8 H 2.735294 2.152342 1.095567 2.156100 3.072598 9 H 2.777378 2.152074 1.095517 2.157778 2.527408 10 H 2.160636 1.094890 2.156250 2.798439 2.614021 11 H 2.146882 1.095593 2.157750 2.767381 3.107140 12 C 1.511900 2.560305 3.909989 5.111116 5.289687 13 H 2.171431 2.757296 4.202405 5.200448 5.389391 14 H 2.170272 3.500124 4.701501 6.015421 6.270207 15 H 1.094581 2.147188 2.777649 4.181529 4.754037 16 H 1.094146 2.167284 2.765681 4.212282 4.470304 17 Br 3.763791 4.277743 5.142303 6.054367 6.678200 18 Cl 2.793137 3.395548 4.746917 5.752348 5.578439 6 7 8 9 10 6 H 0.000000 7 H 1.766200 0.000000 8 H 2.503847 2.511785 0.000000 9 H 2.494357 3.072554 1.752056 0.000000 10 H 3.792685 3.178597 3.056360 2.489459 0.000000 11 H 3.778217 2.594261 2.518346 3.057665 1.756517 12 C 6.028511 5.271456 4.158376 4.196568 2.811620 13 H 6.187151 5.139240 4.417755 4.722404 3.030005 14 H 6.866046 6.193105 4.784541 4.895092 3.839475 15 H 4.866795 4.372039 2.522684 3.138515 3.056556 16 H 4.875427 4.762248 3.030585 2.554989 2.541490 17 Br 6.824544 5.660977 4.725103 5.908396 5.092027 18 Cl 6.701323 6.062653 5.329342 4.794068 2.995311 11 12 13 14 15 11 H 0.000000 12 C 2.785814 0.000000 13 H 2.545083 1.084176 0.000000 14 H 3.737290 1.085539 1.771191 0.000000 15 H 2.466398 2.091262 2.539708 2.385363 0.000000 16 H 3.061255 2.143480 3.061157 2.535841 1.758913 17 Br 3.671696 3.507563 2.920822 3.520022 3.123229 18 Cl 3.810671 1.846385 2.378048 2.363441 3.717662 16 17 18 16 H 0.000000 17 Br 4.718351 0.000000 18 Cl 2.913601 5.229268 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9714173 0.5529740 0.3687391 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 521.4957826573 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 521.4690063411 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.073227 0.472407 0.886062 2 C 2 1.9255 1.100 1.965273 -0.225378 -0.137185 3 C 3 1.9255 1.100 2.866942 -1.282224 0.501323 4 C 4 1.9255 1.100 3.719801 -2.040200 -0.514439 5 H 5 1.4430 1.100 4.361816 -1.356455 -1.076826 6 H 6 1.4430 1.100 4.362899 -2.775788 -0.025654 7 H 7 1.4430 1.100 3.091288 -2.571714 -1.234300 8 H 8 1.4430 1.100 2.246611 -1.992353 1.059153 9 H 9 1.4430 1.100 3.516995 -0.799275 1.239123 10 H 10 1.4430 1.100 2.582901 0.512795 -0.659125 11 H 11 1.4430 1.100 1.330994 -0.696262 -0.896316 12 C 12 1.9255 1.100 0.141471 1.514824 0.310702 13 H 13 1.4430 1.100 -0.374876 1.165181 -0.576188 14 H 14 1.4430 1.100 -0.585144 1.864139 1.037616 15 H 15 1.4430 1.100 0.425262 -0.272725 1.358321 16 H 16 1.4430 1.100 1.678246 0.918795 1.680947 17 Br 17 2.0945 1.100 -2.235181 -1.033491 -0.090071 18 Cl 18 1.9735 1.100 1.040414 3.040959 -0.210786 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.16D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000271 0.000435 0.000200 Rot= 1.000000 -0.000056 -0.000006 0.000001 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8296707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 800 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 939 726. Error on total polarization charges = 0.03374 SCF Done: E(RB3LYP) = -3231.82247927 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65301129D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.43D-02 6.70D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.76D-03 9.61D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.50D-04 1.27D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.70D-07 1.40D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.91D-09 4.22D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.57D-12 1.92D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.25D-15 8.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272427 0.000309894 0.000345147 2 6 0.000266287 0.000465951 0.000231158 3 6 -0.000083090 0.000018403 -0.000021543 4 6 -0.000037109 0.000282901 -0.000187661 5 1 0.000018629 0.000029828 0.000024992 6 1 -0.000028930 -0.000005580 -0.000034635 7 1 0.000002339 0.000067266 -0.000044229 8 1 -0.000026852 -0.000005137 -0.000039945 9 1 -0.000013495 -0.000038205 0.000023238 10 1 0.000042237 0.000040906 0.000052478 11 1 0.000026468 0.000076470 -0.000002224 12 6 0.000295228 0.000420790 0.000520822 13 1 -0.000011482 0.000028888 0.000072571 14 1 0.000062093 0.000062258 0.000060407 15 1 0.000019449 0.000021842 0.000017418 16 1 0.000023504 0.000011851 0.000035628 17 35 -0.002173646 -0.001966258 -0.000411264 18 17 0.001345941 0.000177933 -0.000642358 ------------------------------------------------------------------- Cartesian Forces: Max 0.002173646 RMS 0.000478326 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: 101 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 9.31455 # 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 1.075163 0.474606 0.888508 2 6 0 1.967137 -0.222097 -0.135533 3 6 0 2.866352 -1.282105 0.501154 4 6 0 3.719542 -2.038170 -0.515750 5 1 0 4.363575 -1.353656 -1.074882 6 1 0 4.360639 -2.776445 -0.028392 7 1 0 3.091262 -2.566255 -1.238334 8 1 0 2.244207 -1.993037 1.055925 9 1 0 3.516049 -0.802333 1.241336 10 1 0 2.586545 0.516403 -0.654846 11 1 0 1.333022 -0.689967 -0.896680 12 6 0 0.143600 1.517796 0.314377 13 1 0 -0.376007 1.167437 -0.570384 14 1 0 -0.580200 1.869482 1.042998 15 1 0 0.426873 -0.270909 1.359836 16 1 0 1.680269 0.919843 1.683975 17 35 0 -2.237519 -1.035604 -0.090514 18 17 0 1.043681 3.041393 -0.212344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526327 0.000000 3 C 2.538589 1.528912 0.000000 4 C 3.908802 2.552177 1.527633 0.000000 5 H 4.243948 2.811710 2.175014 1.093603 0.000000 6 H 4.712154 3.502145 2.178615 1.092507 1.766204 7 H 4.223145 2.823987 2.173809 1.093497 1.765189 8 H 2.735682 2.152339 1.095563 2.156111 3.072599 9 H 2.777226 2.152108 1.095517 2.157790 2.527276 10 H 2.160547 1.094867 2.156214 2.798012 2.613692 11 H 2.147002 1.095604 2.157700 2.767352 3.107489 12 C 1.511847 2.560261 3.909950 5.110907 5.289940 13 H 2.171238 2.758664 4.202539 5.201195 5.392037 14 H 2.170201 3.500367 4.701576 6.015582 6.270164 15 H 1.094634 2.147306 2.776852 4.181232 4.753716 16 H 1.094147 2.167240 2.766664 4.212750 4.469923 17 Br 3.770024 4.282868 5.143961 6.055786 6.681660 18 Cl 2.793073 3.392497 4.745929 5.749282 5.575134 6 7 8 9 10 6 H 0.000000 7 H 1.766198 0.000000 8 H 2.503748 2.511913 0.000000 9 H 2.494526 3.072561 1.752066 0.000000 10 H 3.792453 3.177731 3.056340 2.489688 0.000000 11 H 3.778065 2.593953 2.518117 3.057670 1.756454 12 C 6.028384 5.270588 4.157931 4.197102 2.812501 13 H 6.187388 5.138927 4.415767 4.723391 3.034418 14 H 6.866178 6.193535 4.785028 4.894608 3.839502 15 H 4.866148 4.372421 2.522060 3.136791 3.056630 16 H 4.876384 4.762738 3.032712 2.555759 2.540508 17 Br 6.824227 5.661828 4.724074 5.910312 5.098901 18 Cl 6.699498 6.057306 5.328719 4.795833 2.991958 11 12 13 14 15 11 H 0.000000 12 C 2.784888 0.000000 13 H 2.545034 1.084225 0.000000 14 H 3.738121 1.085569 1.771317 0.000000 15 H 2.467505 2.091099 2.537559 2.386600 0.000000 16 H 3.061347 2.143525 3.061324 2.534243 1.758965 17 Br 3.676701 3.514757 2.923849 3.531442 3.128460 18 Cl 3.804612 1.846328 2.378112 2.363525 3.718003 16 17 18 16 H 0.000000 17 Br 4.724580 0.000000 18 Cl 2.915860 5.234789 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9716839 0.5517598 0.3683097 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 521.2537345802 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 521.2269761694 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.075163 0.474606 0.888508 2 C 2 1.9255 1.100 1.967137 -0.222097 -0.135533 3 C 3 1.9255 1.100 2.866352 -1.282105 0.501154 4 C 4 1.9255 1.100 3.719542 -2.038170 -0.515750 5 H 5 1.4430 1.100 4.363575 -1.353656 -1.074882 6 H 6 1.4430 1.100 4.360639 -2.776445 -0.028392 7 H 7 1.4430 1.100 3.091262 -2.566255 -1.238334 8 H 8 1.4430 1.100 2.244207 -1.993037 1.055925 9 H 9 1.4430 1.100 3.516049 -0.802333 1.241336 10 H 10 1.4430 1.100 2.586545 0.516403 -0.654846 11 H 11 1.4430 1.100 1.333022 -0.689967 -0.896680 12 C 12 1.9255 1.100 0.143600 1.517796 0.314377 13 H 13 1.4430 1.100 -0.376007 1.167437 -0.570384 14 H 14 1.4430 1.100 -0.580200 1.869482 1.042998 15 H 15 1.4430 1.100 0.426873 -0.270909 1.359836 16 H 16 1.4430 1.100 1.680269 0.919843 1.683975 17 Br 17 2.0945 1.100 -2.237519 -1.035604 -0.090514 18 Cl 18 1.9735 1.100 1.043681 3.041393 -0.212344 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.16D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000272 0.000436 0.000200 Rot= 1.000000 -0.000057 -0.000007 0.000001 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8306688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 74. Iteration 1 A*A^-1 deviation from orthogonality is 1.36D-15 for 841 488. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1290. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 385 346. Error on total polarization charges = 0.03373 SCF Done: E(RB3LYP) = -3231.82253156 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65351451D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.42D-02 6.67D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.76D-03 9.62D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.51D-04 1.26D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.71D-07 1.39D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.91D-09 4.21D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.53D-12 1.88D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.20D-15 8.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267045 0.000302607 0.000337275 2 6 0.000254226 0.000446803 0.000225900 3 6 -0.000082722 0.000015381 -0.000022114 4 6 -0.000032694 0.000279226 -0.000183744 5 1 0.000018087 0.000029439 0.000024614 6 1 -0.000027714 -0.000004812 -0.000034083 7 1 0.000003060 0.000065915 -0.000043051 8 1 -0.000025963 -0.000005266 -0.000039238 9 1 -0.000013674 -0.000037398 0.000022394 10 1 0.000040464 0.000038838 0.000050473 11 1 0.000024949 0.000073599 -0.000001316 12 6 0.000289297 0.000408722 0.000504028 13 1 -0.000010406 0.000028171 0.000070311 14 1 0.000060652 0.000061488 0.000058603 15 1 0.000019210 0.000021760 0.000017815 16 1 0.000023473 0.000012025 0.000034242 17 35 -0.002114411 -0.001907978 -0.000400342 18 17 0.001307119 0.000171479 -0.000621767 ------------------------------------------------------------------- Cartesian Forces: Max 0.002114411 RMS 0.000464655 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: 102 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 9.40678 # 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 1.077116 0.476819 0.890969 2 6 0 1.968966 -0.218861 -0.133872 3 6 0 2.865746 -1.282004 0.500977 4 6 0 3.719307 -2.036110 -0.517070 5 1 0 4.365341 -1.350808 -1.072916 6 1 0 4.358416 -2.777056 -0.031161 7 1 0 3.091294 -2.560757 -1.242387 8 1 0 2.241809 -1.993753 1.052669 9 1 0 3.515062 -0.805407 1.243541 10 1 0 2.590133 0.519929 -0.650615 11 1 0 1.334979 -0.683737 -0.896976 12 6 0 0.145747 1.520774 0.318046 13 1 0 -0.377096 1.169706 -0.564583 14 1 0 -0.575230 1.874853 1.048351 15 1 0 0.428512 -0.269045 1.361432 16 1 0 1.682350 0.920934 1.686966 17 35 0 -2.239860 -1.037715 -0.090958 18 17 0 1.046949 3.041824 -0.213898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526324 0.000000 3 C 2.538651 1.528895 0.000000 4 C 3.908779 2.552043 1.527632 0.000000 5 H 4.243759 2.811712 2.175008 1.093602 0.000000 6 H 4.712213 3.502053 2.178626 1.092506 1.766207 7 H 4.223149 2.823632 2.173797 1.093498 1.765189 8 H 2.736125 2.152339 1.095558 2.156125 3.072601 9 H 2.777047 2.152142 1.095517 2.157799 2.527135 10 H 2.160454 1.094844 2.156174 2.797535 2.613304 11 H 2.147121 1.095617 2.157647 2.767356 3.107899 12 C 1.511797 2.560212 3.909914 5.110692 5.290154 13 H 2.171050 2.760007 4.202658 5.201926 5.394637 14 H 2.170142 3.500603 4.701668 6.015748 6.270080 15 H 1.094685 2.147429 2.776073 4.180983 4.753408 16 H 1.094147 2.167195 2.767659 4.213203 4.469475 17 Br 3.776285 4.287958 5.145608 6.057230 6.685130 18 Cl 2.793007 3.389482 4.744951 5.746200 5.571791 6 7 8 9 10 6 H 0.000000 7 H 1.766196 0.000000 8 H 2.503652 2.512051 0.000000 9 H 2.494697 3.072567 1.752076 0.000000 10 H 3.792183 3.176787 3.056321 2.489947 0.000000 11 H 3.777934 2.593676 2.517855 3.057675 1.756393 12 C 6.028255 5.269734 4.157529 4.197611 2.813364 13 H 6.187612 5.138629 4.413801 4.724329 3.038760 14 H 6.866328 6.193990 4.785587 4.894117 3.839509 15 H 4.865550 4.372896 2.521507 3.135023 3.056701 16 H 4.877337 4.763235 3.034918 2.556504 2.539520 17 Br 6.823938 5.662742 4.723056 5.912190 5.105713 18 Cl 6.697653 6.051945 5.328124 4.797592 2.988661 11 12 13 14 15 11 H 0.000000 12 C 2.783958 0.000000 13 H 2.544983 1.084274 0.000000 14 H 3.738927 1.085599 1.771453 0.000000 15 H 2.468614 2.090948 2.535457 2.387848 0.000000 16 H 3.061436 2.143571 3.061484 2.532678 1.759014 17 Br 3.681636 3.521971 2.926930 3.542890 3.133768 18 Cl 3.798600 1.846272 2.378174 2.363590 3.718330 16 17 18 16 H 0.000000 17 Br 4.730862 0.000000 18 Cl 2.918080 5.240312 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9719539 0.5505464 0.3678802 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 521.0119139165 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 520.9851734288 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.077116 0.476819 0.890969 2 C 2 1.9255 1.100 1.968966 -0.218861 -0.133872 3 C 3 1.9255 1.100 2.865746 -1.282004 0.500977 4 C 4 1.9255 1.100 3.719307 -2.036110 -0.517070 5 H 5 1.4430 1.100 4.365341 -1.350808 -1.072916 6 H 6 1.4430 1.100 4.358416 -2.777056 -0.031161 7 H 7 1.4430 1.100 3.091294 -2.560757 -1.242387 8 H 8 1.4430 1.100 2.241809 -1.993753 1.052669 9 H 9 1.4430 1.100 3.515062 -0.805407 1.243541 10 H 10 1.4430 1.100 2.590133 0.519929 -0.650615 11 H 11 1.4430 1.100 1.334979 -0.683737 -0.896976 12 C 12 1.9255 1.100 0.145747 1.520774 0.318046 13 H 13 1.4430 1.100 -0.377096 1.169706 -0.564583 14 H 14 1.4430 1.100 -0.575230 1.874853 1.048351 15 H 15 1.4430 1.100 0.428512 -0.269045 1.361432 16 H 16 1.4430 1.100 1.682350 0.920934 1.686966 17 Br 17 2.0945 1.100 -2.239860 -1.037715 -0.090958 18 Cl 18 1.9735 1.100 1.046949 3.041824 -0.213898 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.16D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000274 0.000436 0.000200 Rot= 1.000000 -0.000057 -0.000007 0.000001 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8336667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1501. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 801 308. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 938 539. Error on total polarization charges = 0.03373 SCF Done: E(RB3LYP) = -3231.82258235 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65396259D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.41D-02 6.63D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.76D-03 9.64D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.51D-04 1.25D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.70D-07 1.38D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.90D-09 4.21D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.50D-12 1.85D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.15D-15 8.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261640 0.000295652 0.000329306 2 6 0.000241744 0.000427590 0.000220314 3 6 -0.000082178 0.000012707 -0.000022582 4 6 -0.000028613 0.000275174 -0.000179630 5 1 0.000017533 0.000028993 0.000024209 6 1 -0.000026533 -0.000004085 -0.000033491 7 1 0.000003711 0.000064517 -0.000041836 8 1 -0.000025042 -0.000005357 -0.000038437 9 1 -0.000013789 -0.000036491 0.000021515 10 1 0.000038643 0.000036780 0.000048385 11 1 0.000023963 0.000070777 -0.000000674 12 6 0.000283305 0.000397989 0.000488917 13 1 -0.000009622 0.000027636 0.000068369 14 1 0.000059098 0.000059521 0.000056214 15 1 0.000018915 0.000021620 0.000018184 16 1 0.000023476 0.000012161 0.000032846 17 35 -0.002055829 -0.001851271 -0.000389059 18 17 0.001269578 0.000166088 -0.000602550 ------------------------------------------------------------------- Cartesian Forces: Max 0.002055829 RMS 0.000451306 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: 103 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 9.49901 # 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 1.079086 0.479043 0.893441 2 6 0 1.970760 -0.215670 -0.132205 3 6 0 2.865129 -1.281919 0.500790 4 6 0 3.719094 -2.034019 -0.518398 5 1 0 4.367113 -1.347913 -1.070931 6 1 0 4.356229 -2.777622 -0.033959 7 1 0 3.091382 -2.555221 -1.246454 8 1 0 2.239421 -1.994497 1.049388 9 1 0 3.514036 -0.808491 1.245736 10 1 0 2.593669 0.523376 -0.646432 11 1 0 1.336878 -0.677574 -0.897216 12 6 0 0.147914 1.523760 0.321710 13 1 0 -0.378143 1.171990 -0.558789 14 1 0 -0.570245 1.880235 1.053668 15 1 0 0.430178 -0.267134 1.363103 16 1 0 1.684489 0.922063 1.689921 17 35 0 -2.242205 -1.039825 -0.091403 18 17 0 1.050218 3.042254 -0.215448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526322 0.000000 3 C 2.538722 1.528877 0.000000 4 C 3.908761 2.551904 1.527631 0.000000 5 H 4.243542 2.811706 2.174999 1.093601 0.000000 6 H 4.712282 3.501958 2.178638 1.092504 1.766209 7 H 4.223180 2.823269 2.173788 1.093499 1.765189 8 H 2.736622 2.152340 1.095554 2.156142 3.072605 9 H 2.776840 2.152176 1.095518 2.157808 2.526986 10 H 2.160356 1.094821 2.156131 2.797006 2.612858 11 H 2.147247 1.095629 2.157592 2.767382 3.108353 12 C 1.511751 2.560160 3.909880 5.110470 5.290330 13 H 2.170867 2.761326 4.202760 5.202642 5.397191 14 H 2.170093 3.500831 4.701775 6.015913 6.269958 15 H 1.094735 2.147554 2.775312 4.180778 4.753111 16 H 1.094148 2.167148 2.768660 4.213634 4.468956 17 Br 3.782572 4.293014 5.147248 6.058699 6.688608 18 Cl 2.792941 3.386502 4.743983 5.743103 5.568412 6 7 8 9 10 6 H 0.000000 7 H 1.766194 0.000000 8 H 2.503558 2.512199 0.000000 9 H 2.494871 3.072574 1.752087 0.000000 10 H 3.791876 3.175768 3.056302 2.490230 0.000000 11 H 3.777816 2.593417 2.517566 3.057678 1.756330 12 C 6.028126 5.268893 4.157169 4.198095 2.814211 13 H 6.187824 5.138346 4.411861 4.725217 3.043033 14 H 6.866492 6.194461 4.786209 4.893618 3.839500 15 H 4.864998 4.373459 2.521024 3.133214 3.056768 16 H 4.878281 4.763733 3.037195 2.557218 2.538524 17 Br 6.823677 5.663720 4.722052 5.914031 5.112468 18 Cl 6.695790 6.046574 5.327559 4.799344 2.985421 11 12 13 14 15 11 H 0.000000 12 C 2.783035 0.000000 13 H 2.544940 1.084323 0.000000 14 H 3.739713 1.085629 1.771590 0.000000 15 H 2.469739 2.090807 2.533403 2.389099 0.000000 16 H 3.061527 2.143619 3.061635 2.531153 1.759061 17 Br 3.686516 3.529207 2.930069 3.554348 3.139151 18 Cl 3.792638 1.846217 2.378232 2.363651 3.718646 16 17 18 16 H 0.000000 17 Br 4.737198 0.000000 18 Cl 2.920264 5.245838 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9722267 0.5493336 0.3674506 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 520.7702176638 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 520.7434951190 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.079086 0.479043 0.893441 2 C 2 1.9255 1.100 1.970760 -0.215670 -0.132205 3 C 3 1.9255 1.100 2.865129 -1.281919 0.500790 4 C 4 1.9255 1.100 3.719094 -2.034019 -0.518398 5 H 5 1.4430 1.100 4.367113 -1.347913 -1.070931 6 H 6 1.4430 1.100 4.356229 -2.777622 -0.033959 7 H 7 1.4430 1.100 3.091382 -2.555221 -1.246454 8 H 8 1.4430 1.100 2.239421 -1.994497 1.049388 9 H 9 1.4430 1.100 3.514036 -0.808491 1.245736 10 H 10 1.4430 1.100 2.593669 0.523376 -0.646432 11 H 11 1.4430 1.100 1.336878 -0.677574 -0.897216 12 C 12 1.9255 1.100 0.147914 1.523760 0.321710 13 H 13 1.4430 1.100 -0.378143 1.171990 -0.558789 14 H 14 1.4430 1.100 -0.570245 1.880235 1.053668 15 H 15 1.4430 1.100 0.430178 -0.267134 1.363103 16 H 16 1.4430 1.100 1.684489 0.922063 1.689921 17 Br 17 2.0945 1.100 -2.242205 -1.039825 -0.091403 18 Cl 18 1.9735 1.100 1.050218 3.042254 -0.215448 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000275 0.000437 0.000200 Rot= 1.000000 -0.000058 -0.000008 0.000001 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8306688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 798 306. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 940. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 937 725. Error on total polarization charges = 0.03373 SCF Done: E(RB3LYP) = -3231.82263164 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65435079D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.40D-02 6.59D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.76D-03 9.65D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.52D-04 1.24D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.70D-07 1.36D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.89D-09 4.20D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.47D-12 1.82D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.09D-15 8.26D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256008 0.000288361 0.000320825 2 6 0.000230132 0.000409097 0.000214406 3 6 -0.000081357 0.000010349 -0.000022961 4 6 -0.000024810 0.000270698 -0.000175289 5 1 0.000016965 0.000028484 0.000023776 6 1 -0.000025379 -0.000003402 -0.000032859 7 1 0.000004295 0.000063066 -0.000040577 8 1 -0.000024127 -0.000005395 -0.000037601 9 1 -0.000013846 -0.000035557 0.000020642 10 1 0.000036945 0.000034834 0.000046404 11 1 0.000022461 0.000067949 0.000000078 12 6 0.000277291 0.000387091 0.000473441 13 1 -0.000008813 0.000027102 0.000066358 14 1 0.000057519 0.000057609 0.000053883 15 1 0.000018554 0.000021375 0.000018406 16 1 0.000023402 0.000012219 0.000031475 17 35 -0.001997669 -0.001795098 -0.000376729 18 17 0.001232429 0.000161218 -0.000583680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001997669 RMS 0.000438042 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: 104 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 9.59123 # 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 1.081072 0.481278 0.895923 2 6 0 1.972520 -0.212522 -0.130534 3 6 0 2.864499 -1.281849 0.500595 4 6 0 3.718904 -2.031900 -0.519732 5 1 0 4.368890 -1.344975 -1.068926 6 1 0 4.354077 -2.778144 -0.036785 7 1 0 3.091524 -2.549651 -1.250534 8 1 0 2.237042 -1.995268 1.046085 9 1 0 3.512974 -0.811584 1.247918 10 1 0 2.597151 0.526744 -0.642300 11 1 0 1.338712 -0.671477 -0.897396 12 6 0 0.150101 1.526752 0.325363 13 1 0 -0.379142 1.174291 -0.553006 14 1 0 -0.565249 1.885625 1.058943 15 1 0 0.431866 -0.265179 1.364844 16 1 0 1.686682 0.923228 1.692840 17 35 0 -2.244554 -1.041934 -0.091846 18 17 0 1.053490 3.042686 -0.216995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526320 0.000000 3 C 2.538801 1.528859 0.000000 4 C 3.908748 2.551758 1.527631 0.000000 5 H 4.243299 2.811694 2.174989 1.093600 0.000000 6 H 4.712361 3.501859 2.178651 1.092503 1.766212 7 H 4.223237 2.822896 2.173779 1.093500 1.765188 8 H 2.737169 2.152344 1.095549 2.156164 3.072609 9 H 2.776606 2.152209 1.095518 2.157815 2.526828 10 H 2.160253 1.094799 2.156083 2.796429 2.612356 11 H 2.147374 1.095640 2.157535 2.767435 3.108859 12 C 1.511708 2.560103 3.909847 5.110240 5.290467 13 H 2.170689 2.762616 4.202845 5.203341 5.399694 14 H 2.170054 3.501049 4.701894 6.016077 6.269795 15 H 1.094784 2.147682 2.774570 4.180616 4.752825 16 H 1.094148 2.167101 2.769669 4.214047 4.468371 17 Br 3.788885 4.298038 5.148879 6.060194 6.692097 18 Cl 2.792876 3.383559 4.743025 5.739992 5.565001 6 7 8 9 10 6 H 0.000000 7 H 1.766193 0.000000 8 H 2.503466 2.512357 0.000000 9 H 2.495050 3.072582 1.752098 0.000000 10 H 3.791533 3.174675 3.056283 2.490537 0.000000 11 H 3.777714 2.593182 2.517248 3.057681 1.756268 12 C 6.027993 5.268063 4.156848 4.198552 2.815039 13 H 6.188020 5.138075 4.409945 4.726055 3.047231 14 H 6.866668 6.194945 4.786891 4.893113 3.839473 15 H 4.864493 4.374104 2.520610 3.131366 3.056833 16 H 4.879217 4.764234 3.039541 2.557904 2.537525 17 Br 6.823444 5.664759 4.721063 5.915839 5.119166 18 Cl 6.693909 6.041194 5.327020 4.801086 2.982237 11 12 13 14 15 11 H 0.000000 12 C 2.782112 0.000000 13 H 2.544894 1.084371 0.000000 14 H 3.740467 1.085658 1.771725 0.000000 15 H 2.470865 2.090677 2.531394 2.390350 0.000000 16 H 3.061615 2.143669 3.061779 2.529669 1.759106 17 Br 3.691333 3.536465 2.933271 3.565808 3.144601 18 Cl 3.786727 1.846164 2.378285 2.363709 3.718952 16 17 18 16 H 0.000000 17 Br 4.743583 0.000000 18 Cl 2.922414 5.251369 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9725025 0.5481211 0.3670207 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 520.5286287029 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 520.5019241129 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.081072 0.481278 0.895923 2 C 2 1.9255 1.100 1.972520 -0.212522 -0.130534 3 C 3 1.9255 1.100 2.864499 -1.281849 0.500595 4 C 4 1.9255 1.100 3.718904 -2.031900 -0.519732 5 H 5 1.4430 1.100 4.368890 -1.344975 -1.068926 6 H 6 1.4430 1.100 4.354077 -2.778144 -0.036785 7 H 7 1.4430 1.100 3.091524 -2.549651 -1.250534 8 H 8 1.4430 1.100 2.237042 -1.995268 1.046085 9 H 9 1.4430 1.100 3.512974 -0.811584 1.247918 10 H 10 1.4430 1.100 2.597151 0.526744 -0.642300 11 H 11 1.4430 1.100 1.338712 -0.671477 -0.897396 12 C 12 1.9255 1.100 0.150101 1.526752 0.325363 13 H 13 1.4430 1.100 -0.379142 1.174291 -0.553006 14 H 14 1.4430 1.100 -0.565249 1.885625 1.058943 15 H 15 1.4430 1.100 0.431866 -0.265179 1.364844 16 H 16 1.4430 1.100 1.686682 0.923228 1.692840 17 Br 17 2.0945 1.100 -2.244554 -1.041934 -0.091846 18 Cl 18 1.9735 1.100 1.053490 3.042686 -0.216995 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000276 0.000437 0.000200 Rot= 1.000000 -0.000058 -0.000009 0.000001 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8286732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 771 290. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 870 549. Error on total polarization charges = 0.03373 SCF Done: E(RB3LYP) = -3231.82267944 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65468399D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.39D-02 6.55D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.76D-03 9.67D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.52D-04 1.23D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.69D-07 1.35D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.89D-09 4.19D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.44D-12 1.79D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.05D-15 8.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250095 0.000280867 0.000312017 2 6 0.000218731 0.000390916 0.000208299 3 6 -0.000080307 0.000008304 -0.000023298 4 6 -0.000021276 0.000265793 -0.000170770 5 1 0.000016386 0.000027910 0.000023315 6 1 -0.000024254 -0.000002756 -0.000032185 7 1 0.000004819 0.000061561 -0.000039278 8 1 -0.000023200 -0.000005385 -0.000036719 9 1 -0.000013851 -0.000034578 0.000019753 10 1 0.000035245 0.000032947 0.000044413 11 1 0.000020988 0.000065143 0.000000788 12 6 0.000271214 0.000375918 0.000457287 13 1 -0.000007960 0.000026543 0.000064240 14 1 0.000055908 0.000055726 0.000051543 15 1 0.000018188 0.000021130 0.000018497 16 1 0.000023248 0.000012238 0.000030132 17 35 -0.001939499 -0.001738924 -0.000363143 18 17 0.001195526 0.000156647 -0.000564889 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939499 RMS 0.000424748 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: 105 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 9.68346 # 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 1.083073 0.483524 0.898414 2 6 0 1.974245 -0.209418 -0.128859 3 6 0 2.863857 -1.281791 0.500391 4 6 0 3.718736 -2.029753 -0.521073 5 1 0 4.370672 -1.341997 -1.066902 6 1 0 4.351961 -2.778622 -0.039637 7 1 0 3.091718 -2.544046 -1.254624 8 1 0 2.234675 -1.996061 1.042761 9 1 0 3.511878 -0.814682 1.250085 10 1 0 2.600579 0.530036 -0.638222 11 1 0 1.340479 -0.665447 -0.897514 12 6 0 0.152308 1.529750 0.329003 13 1 0 -0.380089 1.176607 -0.547243 14 1 0 -0.560244 1.891019 1.064168 15 1 0 0.433575 -0.263182 1.366646 16 1 0 1.688925 0.924427 1.695726 17 35 0 -2.246907 -1.044043 -0.092287 18 17 0 1.056766 3.043120 -0.218539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526318 0.000000 3 C 2.538888 1.528839 0.000000 4 C 3.908737 2.551607 1.527630 0.000000 5 H 4.243030 2.811675 2.174976 1.093599 0.000000 6 H 4.712448 3.501757 2.178666 1.092501 1.766215 7 H 4.223317 2.822513 2.173773 1.093501 1.765187 8 H 2.737767 2.152350 1.095544 2.156189 3.072614 9 H 2.776348 2.152242 1.095519 2.157821 2.526661 10 H 2.160147 1.094777 2.156032 2.795804 2.611801 11 H 2.147499 1.095652 2.157476 2.767517 3.109418 12 C 1.511668 2.560039 3.909813 5.110000 5.290564 13 H 2.170514 2.763874 4.202909 5.204017 5.402142 14 H 2.170025 3.501255 4.702025 6.016238 6.269592 15 H 1.094833 2.147810 2.773848 4.180495 4.752549 16 H 1.094148 2.167054 2.770684 4.214441 4.467724 17 Br 3.795223 4.303029 5.150505 6.061714 6.695595 18 Cl 2.792813 3.380653 4.742077 5.736868 5.561559 6 7 8 9 10 6 H 0.000000 7 H 1.766191 0.000000 8 H 2.503375 2.512526 0.000000 9 H 2.495232 3.072589 1.752109 0.000000 10 H 3.791156 3.173507 3.056265 2.490870 0.000000 11 H 3.777630 2.592972 2.516901 3.057683 1.756207 12 C 6.027856 5.267240 4.156567 4.198984 2.815844 13 H 6.188198 5.137810 4.408053 4.726841 3.051345 14 H 6.866855 6.195436 4.787632 4.892603 3.839428 15 H 4.864033 4.374828 2.520264 3.129486 3.056892 16 H 4.880146 4.764735 3.041950 2.558565 2.536527 17 Br 6.823239 5.665859 4.720090 5.917616 5.125806 18 Cl 6.692010 6.035803 5.326508 4.802819 2.979107 11 12 13 14 15 11 H 0.000000 12 C 2.781184 0.000000 13 H 2.544839 1.084419 0.000000 14 H 3.741184 1.085686 1.771859 0.000000 15 H 2.471985 2.090555 2.529430 2.391600 0.000000 16 H 3.061700 2.143721 3.061915 2.528226 1.759151 17 Br 3.696088 3.543746 2.936543 3.577263 3.150114 18 Cl 3.780868 1.846113 2.378333 2.363767 3.719248 16 17 18 16 H 0.000000 17 Br 4.750015 0.000000 18 Cl 2.924533 5.256909 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9727815 0.5469088 0.3665903 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 520.2871417699 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 520.2604551397 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.083073 0.483524 0.898414 2 C 2 1.9255 1.100 1.974245 -0.209418 -0.128859 3 C 3 1.9255 1.100 2.863857 -1.281791 0.500391 4 C 4 1.9255 1.100 3.718736 -2.029753 -0.521073 5 H 5 1.4430 1.100 4.370672 -1.341997 -1.066902 6 H 6 1.4430 1.100 4.351961 -2.778622 -0.039637 7 H 7 1.4430 1.100 3.091718 -2.544046 -1.254624 8 H 8 1.4430 1.100 2.234675 -1.996061 1.042761 9 H 9 1.4430 1.100 3.511878 -0.814682 1.250085 10 H 10 1.4430 1.100 2.600579 0.530036 -0.638222 11 H 11 1.4430 1.100 1.340479 -0.665447 -0.897514 12 C 12 1.9255 1.100 0.152308 1.529750 0.329003 13 H 13 1.4430 1.100 -0.380089 1.176607 -0.547243 14 H 14 1.4430 1.100 -0.560244 1.891019 1.064168 15 H 15 1.4430 1.100 0.433575 -0.263182 1.366646 16 H 16 1.4430 1.100 1.688925 0.924427 1.695726 17 Br 17 2.0945 1.100 -2.246907 -1.044043 -0.092287 18 Cl 18 1.9735 1.100 1.056766 3.043120 -0.218539 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000277 0.000438 0.000199 Rot= 1.000000 -0.000058 -0.000010 0.000001 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8306688. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 966 183. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 925 686. Error on total polarization charges = 0.03373 SCF Done: E(RB3LYP) = -3231.82272572 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65496598D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.38D-02 6.51D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.76D-03 9.68D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.52D-04 1.22D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.68D-07 1.35D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.88D-09 4.17D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.42D-12 1.76D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 5.00D-15 8.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243761 0.000273051 0.000302747 2 6 0.000207503 0.000372961 0.000201931 3 6 -0.000079017 0.000006549 -0.000023585 4 6 -0.000017997 0.000260457 -0.000166084 5 1 0.000015791 0.000027273 0.000022819 6 1 -0.000023153 -0.000002146 -0.000031473 7 1 0.000005284 0.000059998 -0.000037939 8 1 -0.000022256 -0.000005331 -0.000035787 9 1 -0.000013800 -0.000033550 0.000018843 10 1 0.000033555 0.000031106 0.000042407 11 1 0.000019558 0.000062348 0.000001444 12 6 0.000265021 0.000364521 0.000440440 13 1 -0.000007090 0.000025973 0.000062021 14 1 0.000054282 0.000053858 0.000049194 15 1 0.000017721 0.000020707 0.000018380 16 1 0.000022996 0.000012196 0.000028812 17 35 -0.001881060 -0.001682265 -0.000348102 18 17 0.001158903 0.000152294 -0.000546069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001881060 RMS 0.000411354 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: 106 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 9.77569 # 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 1.085087 0.485779 0.900910 2 6 0 1.975937 -0.206357 -0.127182 3 6 0 2.863206 -1.281745 0.500178 4 6 0 3.718589 -2.027579 -0.522420 5 1 0 4.372457 -1.338979 -1.064861 6 1 0 4.349878 -2.779058 -0.042515 7 1 0 3.091962 -2.538408 -1.258722 8 1 0 2.232321 -1.996874 1.039418 9 1 0 3.510749 -0.817783 1.252236 10 1 0 2.603950 0.533252 -0.634199 11 1 0 1.342178 -0.659485 -0.897573 12 6 0 0.154538 1.532755 0.332624 13 1 0 -0.380979 1.178943 -0.541507 14 1 0 -0.555232 1.896416 1.069338 15 1 0 0.435298 -0.261148 1.368497 16 1 0 1.691212 0.925655 1.698580 17 35 0 -2.249266 -1.046152 -0.092724 18 17 0 1.060049 3.043556 -0.220081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526315 0.000000 3 C 2.538983 1.528819 0.000000 4 C 3.908730 2.551451 1.527631 0.000000 5 H 4.242735 2.811652 2.174962 1.093598 0.000000 6 H 4.712545 3.501651 2.178682 1.092500 1.766219 7 H 4.223419 2.822120 2.173767 1.093503 1.765185 8 H 2.738412 2.152357 1.095539 2.156217 3.072621 9 H 2.776066 2.152274 1.095520 2.157825 2.526485 10 H 2.160037 1.094755 2.155977 2.795133 2.611194 11 H 2.147619 1.095663 2.157416 2.767625 3.110030 12 C 1.511631 2.559965 3.909778 5.109749 5.290620 13 H 2.170344 2.765099 4.202955 5.204672 5.404534 14 H 2.170002 3.501447 4.702166 6.016392 6.269347 15 H 1.094880 2.147935 2.773145 4.180412 4.752281 16 H 1.094147 2.167009 2.771706 4.214818 4.467018 17 Br 3.801583 4.307991 5.152127 6.063261 6.699106 18 Cl 2.792753 3.377782 4.741136 5.733729 5.558085 6 7 8 9 10 6 H 0.000000 7 H 1.766190 0.000000 8 H 2.503286 2.512706 0.000000 9 H 2.495419 3.072596 1.752121 0.000000 10 H 3.790745 3.172267 3.056246 2.491228 0.000000 11 H 3.777562 2.592784 2.516525 3.057685 1.756148 12 C 6.027714 5.266423 4.156323 4.199389 2.816625 13 H 6.188358 5.137550 4.406186 4.727577 3.055375 14 H 6.867050 6.195930 4.788429 4.892089 3.839361 15 H 4.863616 4.375621 2.519986 3.127581 3.056946 16 H 4.881068 4.765236 3.044417 2.559202 2.535534 17 Br 6.823063 5.667019 4.719136 5.919362 5.132390 18 Cl 6.690092 6.030404 5.326020 4.804538 2.976030 11 12 13 14 15 11 H 0.000000 12 C 2.780249 0.000000 13 H 2.544773 1.084466 0.000000 14 H 3.741862 1.085712 1.771991 0.000000 15 H 2.473090 2.090441 2.527506 2.392849 0.000000 16 H 3.061782 2.143776 3.062046 2.526823 1.759198 17 Br 3.700779 3.551050 2.939889 3.588711 3.155675 18 Cl 3.775063 1.846064 2.378373 2.363824 3.719538 16 17 18 16 H 0.000000 17 Br 4.756487 0.000000 18 Cl 2.926624 5.262461 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9730640 0.5456963 0.3661592 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 520.0457540063 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 520.0190853349 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.085087 0.485779 0.900910 2 C 2 1.9255 1.100 1.975937 -0.206357 -0.127182 3 C 3 1.9255 1.100 2.863206 -1.281745 0.500178 4 C 4 1.9255 1.100 3.718589 -2.027579 -0.522420 5 H 5 1.4430 1.100 4.372457 -1.338979 -1.064861 6 H 6 1.4430 1.100 4.349878 -2.779058 -0.042515 7 H 7 1.4430 1.100 3.091962 -2.538408 -1.258722 8 H 8 1.4430 1.100 2.232321 -1.996874 1.039418 9 H 9 1.4430 1.100 3.510749 -0.817783 1.252236 10 H 10 1.4430 1.100 2.603950 0.533252 -0.634199 11 H 11 1.4430 1.100 1.342178 -0.659485 -0.897573 12 C 12 1.9255 1.100 0.154538 1.532755 0.332624 13 H 13 1.4430 1.100 -0.380979 1.178943 -0.541507 14 H 14 1.4430 1.100 -0.555232 1.896416 1.069338 15 H 15 1.4430 1.100 0.435298 -0.261148 1.368497 16 H 16 1.4430 1.100 1.691212 0.925655 1.698580 17 Br 17 2.0945 1.100 -2.249266 -1.046152 -0.092724 18 Cl 18 1.9735 1.100 1.060049 3.043556 -0.220081 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000278 0.000438 0.000199 Rot= 1.000000 -0.000057 -0.000011 0.000002 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8326668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1187 777. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-15 for 906 572. Error on total polarization charges = 0.03373 SCF Done: E(RB3LYP) = -3231.82277047 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65520062D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.38D-02 6.47D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.75D-03 9.70D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.53D-04 1.21D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.66D-07 1.34D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.88D-09 4.14D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.39D-12 1.75D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.97D-15 8.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236869 0.000264746 0.000292858 2 6 0.000196488 0.000355211 0.000195191 3 6 -0.000077484 0.000005062 -0.000023854 4 6 -0.000014943 0.000254677 -0.000161241 5 1 0.000015182 0.000026574 0.000022286 6 1 -0.000022072 -0.000001572 -0.000030721 7 1 0.000005694 0.000058370 -0.000036556 8 1 -0.000021300 -0.000005236 -0.000034806 9 1 -0.000013700 -0.000032472 0.000017916 10 1 0.000031887 0.000029310 0.000040394 11 1 0.000018337 0.000059583 0.000002013 12 6 0.000258665 0.000353008 0.000423061 13 1 -0.000006240 0.000025419 0.000059735 14 1 0.000052681 0.000052017 0.000046868 15 1 0.000017265 0.000020393 0.000018193 16 1 0.000022631 0.000012056 0.000027518 17 35 -0.001822649 -0.001625263 -0.000331728 18 17 0.001122690 0.000148115 -0.000527128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001822649 RMS 0.000397900 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: 107 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 9.86792 # 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 1.087111 0.488041 0.903406 2 6 0 1.977595 -0.203339 -0.125505 3 6 0 2.862547 -1.281708 0.499956 4 6 0 3.718462 -2.025380 -0.523771 5 1 0 4.374245 -1.335927 -1.062805 6 1 0 4.347831 -2.779451 -0.045416 7 1 0 3.092255 -2.532741 -1.262825 8 1 0 2.229982 -1.997704 1.036059 9 1 0 3.509591 -0.820882 1.254368 10 1 0 2.607268 0.536393 -0.630235 11 1 0 1.343815 -0.653593 -0.897578 12 6 0 0.156791 1.535766 0.336222 13 1 0 -0.381816 1.181302 -0.535801 14 1 0 -0.550210 1.901817 1.074451 15 1 0 0.437030 -0.259078 1.370390 16 1 0 1.693538 0.926908 1.701401 17 35 0 -2.251633 -1.048261 -0.093154 18 17 0 1.063342 3.043996 -0.221620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526312 0.000000 3 C 2.539086 1.528797 0.000000 4 C 3.908725 2.551287 1.527631 0.000000 5 H 4.242416 2.811621 2.174946 1.093597 0.000000 6 H 4.712649 3.501540 2.178700 1.092498 1.766222 7 H 4.223539 2.821715 2.173762 1.093504 1.765183 8 H 2.739102 2.152366 1.095534 2.156249 3.072628 9 H 2.775764 2.152306 1.095521 2.157828 2.526299 10 H 2.159924 1.094734 2.155919 2.794417 2.610537 11 H 2.147735 1.095674 2.157353 2.767757 3.110689 12 C 1.511596 2.559884 3.909742 5.109487 5.290635 13 H 2.170178 2.766296 4.202987 5.205308 5.406874 14 H 2.169986 3.501625 4.702317 6.016540 6.269059 15 H 1.094927 2.148058 2.772465 4.180367 4.752021 16 H 1.094146 2.166964 2.772731 4.215177 4.466256 17 Br 3.807960 4.312924 5.153747 6.064835 6.702629 18 Cl 2.792697 3.374949 4.740203 5.730578 5.554583 6 7 8 9 10 6 H 0.000000 7 H 1.766188 0.000000 8 H 2.503198 2.512896 0.000000 9 H 2.495612 3.072603 1.752133 0.000000 10 H 3.790302 3.170956 3.056227 2.491608 0.000000 11 H 3.777507 2.592613 2.516123 3.057686 1.756090 12 C 6.027567 5.265610 4.156117 4.199768 2.817379 13 H 6.188505 5.137299 4.404351 4.728266 3.059322 14 H 6.867254 6.196427 4.789280 4.891569 3.839271 15 H 4.863245 4.376481 2.519777 3.125655 3.056993 16 H 4.881981 4.765733 3.046934 2.559816 2.534548 17 Br 6.822918 5.668240 4.718203 5.921083 5.138920 18 Cl 6.688157 6.024996 5.325556 4.806241 2.973003 11 12 13 14 15 11 H 0.000000 12 C 2.779313 0.000000 13 H 2.544705 1.084512 0.000000 14 H 3.742506 1.085737 1.772121 0.000000 15 H 2.474183 2.090336 2.525622 2.394095 0.000000 16 H 3.061859 2.143832 3.062170 2.525455 1.759245 17 Br 3.705416 3.558379 2.943315 3.600153 3.161278 18 Cl 3.769316 1.846017 2.378407 2.363879 3.719820 16 17 18 16 H 0.000000 17 Br 4.762992 0.000000 18 Cl 2.928689 5.268029 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9733501 0.5444832 0.3657273 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 519.8044202033 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 519.7777694921 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.087111 0.488041 0.903406 2 C 2 1.9255 1.100 1.977595 -0.203339 -0.125505 3 C 3 1.9255 1.100 2.862547 -1.281708 0.499956 4 C 4 1.9255 1.100 3.718462 -2.025380 -0.523771 5 H 5 1.4430 1.100 4.374245 -1.335927 -1.062805 6 H 6 1.4430 1.100 4.347831 -2.779451 -0.045416 7 H 7 1.4430 1.100 3.092255 -2.532741 -1.262825 8 H 8 1.4430 1.100 2.229982 -1.997704 1.036059 9 H 9 1.4430 1.100 3.509591 -0.820882 1.254368 10 H 10 1.4430 1.100 2.607268 0.536393 -0.630235 11 H 11 1.4430 1.100 1.343815 -0.653593 -0.897578 12 C 12 1.9255 1.100 0.156791 1.535766 0.336222 13 H 13 1.4430 1.100 -0.381816 1.181302 -0.535801 14 H 14 1.4430 1.100 -0.550210 1.901817 1.074451 15 H 15 1.4430 1.100 0.437030 -0.259078 1.370390 16 H 16 1.4430 1.100 1.693538 0.926908 1.701401 17 Br 17 2.0945 1.100 -2.251633 -1.048261 -0.093154 18 Cl 18 1.9735 1.100 1.063342 3.043996 -0.221620 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000279 0.000439 0.000198 Rot= 1.000000 -0.000057 -0.000012 0.000002 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8316675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 988 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 77. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 881 447. Error on total polarization charges = 0.03372 SCF Done: E(RB3LYP) = -3231.82281369 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65538698D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.37D-02 6.43D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.75D-03 9.71D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.53D-04 1.20D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.64D-07 1.33D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.87D-09 4.09D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.37D-12 1.74D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.94D-15 8.88D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229632 0.000256128 0.000282339 2 6 0.000185933 0.000337812 0.000188068 3 6 -0.000075692 0.000003805 -0.000024089 4 6 -0.000012072 0.000248435 -0.000156231 5 1 0.000014562 0.000025815 0.000021716 6 1 -0.000021004 -0.000001034 -0.000029926 7 1 0.000006050 0.000056668 -0.000035134 8 1 -0.000020338 -0.000005101 -0.000033787 9 1 -0.000013551 -0.000031358 0.000016984 10 1 0.000030273 0.000027577 0.000038409 11 1 0.000017136 0.000056849 0.000002474 12 6 0.000252184 0.000341570 0.000405448 13 1 -0.000005449 0.000024907 0.000057440 14 1 0.000051160 0.000050226 0.000044609 15 1 0.000016758 0.000020039 0.000017916 16 1 0.000022189 0.000011846 0.000026228 17 35 -0.001764842 -0.001568352 -0.000314336 18 17 0.001087073 0.000144167 -0.000508128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001764842 RMS 0.000384505 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: 108 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 9.96015 # 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 1.089144 0.490307 0.905897 2 6 0 1.979222 -0.200364 -0.123834 3 6 0 2.861880 -1.281680 0.499723 4 6 0 3.718357 -2.023158 -0.525126 5 1 0 4.376035 -1.332844 -1.060736 6 1 0 4.345819 -2.779802 -0.048337 7 1 0 3.092594 -2.527050 -1.266927 8 1 0 2.227660 -1.998548 1.032686 9 1 0 3.508406 -0.823975 1.256478 10 1 0 2.610532 0.539460 -0.626331 11 1 0 1.345392 -0.647773 -0.897533 12 6 0 0.159067 1.538787 0.339795 13 1 0 -0.382603 1.183690 -0.530128 14 1 0 -0.545171 1.907225 1.079510 15 1 0 0.438768 -0.256974 1.372318 16 1 0 1.695900 0.928180 1.704186 17 35 0 -2.254007 -1.050370 -0.093576 18 17 0 1.066647 3.044440 -0.223158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526307 0.000000 3 C 2.539195 1.528774 0.000000 4 C 3.908721 2.551118 1.527632 0.000000 5 H 4.242072 2.811584 2.174928 1.093596 0.000000 6 H 4.712761 3.501426 2.178719 1.092496 1.766226 7 H 4.223674 2.821298 2.173759 1.093505 1.765181 8 H 2.739835 2.152376 1.095529 2.156284 3.072636 9 H 2.775442 2.152338 1.095522 2.157831 2.526105 10 H 2.159806 1.094713 2.155858 2.793659 2.609833 11 H 2.147848 1.095685 2.157290 2.767911 3.111390 12 C 1.511563 2.559797 3.909706 5.109215 5.290611 13 H 2.170020 2.767471 4.203012 5.205936 5.409170 14 H 2.169972 3.501789 4.702474 6.016680 6.268729 15 H 1.094973 2.148179 2.771807 4.180359 4.751770 16 H 1.094145 2.166920 2.773756 4.215514 4.465439 17 Br 3.814353 4.317830 5.155367 6.066439 6.706165 18 Cl 2.792645 3.372153 4.739275 5.727416 5.551054 6 7 8 9 10 6 H 0.000000 7 H 1.766187 0.000000 8 H 2.503112 2.513095 0.000000 9 H 2.495809 3.072610 1.752146 0.000000 10 H 3.789829 3.169579 3.056209 2.492008 0.000000 11 H 3.777465 2.592460 2.515698 3.057686 1.756033 12 C 6.027416 5.264804 4.155948 4.200122 2.818108 13 H 6.188649 5.137067 4.402556 4.728915 3.063192 14 H 6.867463 6.196926 4.790182 4.891038 3.839158 15 H 4.862918 4.377402 2.519635 3.123714 3.057035 16 H 4.882882 4.766223 3.049494 2.560404 2.533568 17 Br 6.822807 5.669523 4.717293 5.922779 5.145399 18 Cl 6.686205 6.019586 5.325112 4.807925 2.970026 11 12 13 14 15 11 H 0.000000 12 C 2.778379 0.000000 13 H 2.544644 1.084557 0.000000 14 H 3.743120 1.085761 1.772249 0.000000 15 H 2.475261 2.090237 2.523779 2.395335 0.000000 16 H 3.061933 2.143889 3.062290 2.524113 1.759292 17 Br 3.710001 3.565735 2.946822 3.611596 3.166916 18 Cl 3.763631 1.845971 2.378433 2.363928 3.720095 16 17 18 16 H 0.000000 17 Br 4.769526 0.000000 18 Cl 2.930729 5.273614 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9736396 0.5432694 0.3652942 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 519.5630652957 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 519.5364325519 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.089144 0.490307 0.905897 2 C 2 1.9255 1.100 1.979222 -0.200364 -0.123834 3 C 3 1.9255 1.100 2.861880 -1.281680 0.499723 4 C 4 1.9255 1.100 3.718357 -2.023158 -0.525126 5 H 5 1.4430 1.100 4.376035 -1.332844 -1.060736 6 H 6 1.4430 1.100 4.345819 -2.779802 -0.048337 7 H 7 1.4430 1.100 3.092594 -2.527050 -1.266927 8 H 8 1.4430 1.100 2.227660 -1.998548 1.032686 9 H 9 1.4430 1.100 3.508406 -0.823975 1.256478 10 H 10 1.4430 1.100 2.610532 0.539460 -0.626331 11 H 11 1.4430 1.100 1.345392 -0.647773 -0.897533 12 C 12 1.9255 1.100 0.159067 1.538787 0.339795 13 H 13 1.4430 1.100 -0.382603 1.183690 -0.530128 14 H 14 1.4430 1.100 -0.545171 1.907225 1.079510 15 H 15 1.4430 1.100 0.438768 -0.256974 1.372318 16 H 16 1.4430 1.100 1.695900 0.928180 1.704186 17 Br 17 2.0945 1.100 -2.254007 -1.050370 -0.093576 18 Cl 18 1.9735 1.100 1.066647 3.044440 -0.223158 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000281 0.000440 0.000197 Rot= 1.000000 -0.000056 -0.000013 0.000003 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8326668. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 1.39D-15 for 1025 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 388. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 936 218. Error on total polarization charges = 0.03372 SCF Done: E(RB3LYP) = -3231.82285537 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65552519D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.36D-02 6.39D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.75D-03 9.73D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.53D-04 1.19D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.61D-07 1.32D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.87D-09 4.03D-06. 41 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.35D-12 1.73D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.92D-15 9.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222308 0.000247370 0.000271372 2 6 0.000175742 0.000320787 0.000180527 3 6 -0.000073699 0.000002781 -0.000024371 4 6 -0.000009371 0.000241725 -0.000151064 5 1 0.000013939 0.000024999 0.000021107 6 1 -0.000019949 -0.000000534 -0.000029083 7 1 0.000006358 0.000054895 -0.000033683 8 1 -0.000019378 -0.000004930 -0.000032739 9 1 -0.000013366 -0.000030206 0.000016043 10 1 0.000028699 0.000025899 0.000036428 11 1 0.000016092 0.000054191 0.000002820 12 6 0.000245588 0.000330428 0.000388118 13 1 -0.000004748 0.000024340 0.000055136 14 1 0.000049764 0.000048506 0.000042474 15 1 0.000016349 0.000019650 0.000017660 16 1 0.000021726 0.000011584 0.000024934 17 35 -0.001708346 -0.001512026 -0.000296462 18 17 0.001052290 0.000140542 -0.000489218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708346 RMS 0.000371312 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: 109 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 10.05237 # 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 1.091186 0.492578 0.908378 2 6 0 1.980817 -0.197434 -0.122172 3 6 0 2.861208 -1.281658 0.499480 4 6 0 3.718272 -2.020917 -0.526483 5 1 0 4.377824 -1.329737 -1.058657 6 1 0 4.343846 -2.780112 -0.051272 7 1 0 3.092980 -2.521345 -1.271021 8 1 0 2.225357 -1.999400 1.029303 9 1 0 3.507197 -0.827058 1.258562 10 1 0 2.613744 0.542454 -0.622492 11 1 0 1.346915 -0.642026 -0.897448 12 6 0 0.161367 1.541817 0.343343 13 1 0 -0.383345 1.186111 -0.524484 14 1 0 -0.540106 1.912643 1.084522 15 1 0 0.440516 -0.254838 1.374277 16 1 0 1.698302 0.929471 1.706929 17 35 0 -2.256392 -1.052478 -0.093988 18 17 0 1.069965 3.044890 -0.224692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526301 0.000000 3 C 2.539309 1.528751 0.000000 4 C 3.908716 2.550942 1.527633 0.000000 5 H 4.241704 2.811540 2.174909 1.093595 0.000000 6 H 4.712878 3.501307 2.178739 1.092495 1.766229 7 H 4.223824 2.820872 2.173756 1.093506 1.765178 8 H 2.740606 2.152389 1.095524 2.156323 3.072645 9 H 2.775099 2.152368 1.095523 2.157832 2.525903 10 H 2.159684 1.094692 2.155793 2.792861 2.609084 11 H 2.147960 1.095694 2.157225 2.768084 3.112129 12 C 1.511533 2.559706 3.909671 5.108937 5.290552 13 H 2.169867 2.768631 4.203036 5.206563 5.411429 14 H 2.169960 3.501941 4.702635 6.016811 6.268356 15 H 1.095017 2.148298 2.771170 4.180384 4.751524 16 H 1.094143 2.166874 2.774775 4.215827 4.464564 17 Br 3.820761 4.322711 5.156991 6.068075 6.709716 18 Cl 2.792597 3.369396 4.738354 5.724248 5.547504 6 7 8 9 10 6 H 0.000000 7 H 1.766187 0.000000 8 H 2.503028 2.513303 0.000000 9 H 2.496011 3.072618 1.752159 0.000000 10 H 3.789326 3.168142 3.056190 2.492425 0.000000 11 H 3.777436 2.592323 2.515253 3.057685 1.755976 12 C 6.027264 5.264011 4.155817 4.200449 2.818814 13 H 6.188795 5.136865 4.400802 4.729526 3.066993 14 H 6.867675 6.197431 4.791129 4.890492 3.839021 15 H 4.862632 4.378382 2.519556 3.121755 3.057071 16 H 4.883767 4.766702 3.052090 2.560962 2.532592 17 Br 6.822733 5.670869 4.716409 5.924455 5.151830 18 Cl 6.684236 6.014180 5.324688 4.809586 2.967100 11 12 13 14 15 11 H 0.000000 12 C 2.777455 0.000000 13 H 2.544599 1.084602 0.000000 14 H 3.743713 1.085783 1.772378 0.000000 15 H 2.476330 2.090148 2.521978 2.396570 0.000000 16 H 3.062002 2.143946 3.062405 2.522794 1.759338 17 Br 3.714544 3.573119 2.950409 3.623047 3.172593 18 Cl 3.758012 1.845926 2.378455 2.363970 3.720365 16 17 18 16 H 0.000000 17 Br 4.776089 0.000000 18 Cl 2.932740 5.279220 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9739320 0.5420543 0.3648596 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 519.3215657641 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 519.2949510049 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.091186 0.492578 0.908378 2 C 2 1.9255 1.100 1.980817 -0.197434 -0.122172 3 C 3 1.9255 1.100 2.861208 -1.281658 0.499480 4 C 4 1.9255 1.100 3.718272 -2.020917 -0.526483 5 H 5 1.4430 1.100 4.377824 -1.329737 -1.058657 6 H 6 1.4430 1.100 4.343846 -2.780112 -0.051272 7 H 7 1.4430 1.100 3.092980 -2.521345 -1.271021 8 H 8 1.4430 1.100 2.225357 -1.999400 1.029303 9 H 9 1.4430 1.100 3.507197 -0.827058 1.258562 10 H 10 1.4430 1.100 2.613744 0.542454 -0.622492 11 H 11 1.4430 1.100 1.346915 -0.642026 -0.897448 12 C 12 1.9255 1.100 0.161367 1.541817 0.343343 13 H 13 1.4430 1.100 -0.383345 1.186111 -0.524484 14 H 14 1.4430 1.100 -0.540106 1.912643 1.084522 15 H 15 1.4430 1.100 0.440516 -0.254838 1.374277 16 H 16 1.4430 1.100 1.698302 0.929471 1.706929 17 Br 17 2.0945 1.100 -2.256392 -1.052478 -0.093988 18 Cl 18 1.9735 1.100 1.069965 3.044890 -0.224692 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000282 0.000441 0.000195 Rot= 1.000000 -0.000055 -0.000015 0.000003 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8316675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 954 351. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 819 413. Error on total polarization charges = 0.03372 SCF Done: E(RB3LYP) = -3231.82289556 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65561106D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.35D-02 6.34D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.75D-03 9.75D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.53D-04 1.18D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.58D-07 1.31D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.87D-09 3.96D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.33D-12 1.73D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.94D-15 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215301 0.000238670 0.000260171 2 6 0.000166184 0.000304368 0.000172627 3 6 -0.000071507 0.000001964 -0.000024746 4 6 -0.000006814 0.000234558 -0.000145786 5 1 0.000013323 0.000024129 0.000020463 6 1 -0.000018910 -0.000000081 -0.000028191 7 1 0.000006621 0.000053047 -0.000032217 8 1 -0.000018435 -0.000004726 -0.000031679 9 1 -0.000013133 -0.000029049 0.000015101 10 1 0.000027206 0.000024297 0.000034482 11 1 0.000015087 0.000051588 0.000003092 12 6 0.000239156 0.000319562 0.000371354 13 1 -0.000004136 0.000023586 0.000052816 14 1 0.000048350 0.000046792 0.000040442 15 1 0.000015851 0.000019278 0.000017259 16 1 0.000021277 0.000011314 0.000023638 17 35 -0.001653791 -0.001456401 -0.000278208 18 17 0.001018368 0.000137102 -0.000470617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653791 RMS 0.000358419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt226 Step number 1 out of a maximum of 20 Point Number: 110 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 10.14460 # 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 1.093240 0.494851 0.910846 2 6 0 1.982384 -0.194548 -0.120525 3 6 0 2.860533 -1.281642 0.499223 4 6 0 3.718209 -2.018662 -0.527839 5 1 0 4.379613 -1.326615 -1.056575 6 1 0 4.341913 -2.780381 -0.054217 7 1 0 3.093411 -2.515635 -1.275104 8 1 0 2.223074 -2.000258 1.025912 9 1 0 3.505967 -0.830126 1.260616 10 1 0 2.616906 0.545376 -0.618723 11 1 0 1.348384 -0.636353 -0.897325 12 6 0 0.163692 1.544856 0.346864 13 1 0 -0.384041 1.188560 -0.518873 14 1 0 -0.535018 1.918067 1.089485 15 1 0 0.442274 -0.252670 1.376263 16 1 0 1.700743 0.930777 1.709628 17 35 0 -2.258788 -1.054586 -0.094390 18 17 0 1.073298 3.045346 -0.226224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526294 0.000000 3 C 2.539426 1.528727 0.000000 4 C 3.908712 2.550762 1.527633 0.000000 5 H 4.241312 2.811489 2.174887 1.093593 0.000000 6 H 4.713000 3.501186 2.178761 1.092493 1.766233 7 H 4.223989 2.820439 2.173754 1.093508 1.765175 8 H 2.741411 2.152403 1.095519 2.156365 3.072654 9 H 2.774735 2.152398 1.095524 2.157832 2.525695 10 H 2.159558 1.094672 2.155725 2.792028 2.608294 11 H 2.148070 1.095703 2.157160 2.768279 3.112904 12 C 1.511504 2.559613 3.909636 5.108655 5.290461 13 H 2.169720 2.769771 4.203055 5.207188 5.413652 14 H 2.169949 3.502082 4.702798 6.016935 6.267944 15 H 1.095060 2.148416 2.770552 4.180441 4.751284 16 H 1.094141 2.166827 2.775787 4.216115 4.463635 17 Br 3.827185 4.327573 5.158622 6.069746 6.713283 18 Cl 2.792553 3.366679 4.737437 5.721076 5.543937 6 7 8 9 10 6 H 0.000000 7 H 1.766186 0.000000 8 H 2.502947 2.513518 0.000000 9 H 2.496215 3.072625 1.752173 0.000000 10 H 3.788796 3.166651 3.056170 2.492860 0.000000 11 H 3.777420 2.592207 2.514788 3.057683 1.755919 12 C 6.027111 5.263233 4.155719 4.200748 2.819500 13 H 6.188945 5.136693 4.399087 4.730098 3.070723 14 H 6.867890 6.197942 4.792117 4.889929 3.838864 15 H 4.862384 4.379416 2.519536 3.119782 3.057102 16 H 4.884631 4.767170 3.054712 2.561489 2.531622 17 Br 6.822700 5.672282 4.715555 5.926114 5.158216 18 Cl 6.682255 6.008787 5.324279 4.811221 2.964226 11 12 13 14 15 11 H 0.000000 12 C 2.776540 0.000000 13 H 2.544569 1.084646 0.000000 14 H 3.744286 1.085803 1.772509 0.000000 15 H 2.477388 2.090065 2.520214 2.397798 0.000000 16 H 3.062068 2.144002 3.062514 2.521496 1.759382 17 Br 3.719047 3.580533 2.954077 3.634502 3.178306 18 Cl 3.752461 1.845883 2.378473 2.364007 3.720627 16 17 18 16 H 0.000000 17 Br 4.782681 0.000000 18 Cl 2.934725 5.284849 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9742269 0.5408376 0.3644231 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 519.0798107586 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 519.0532140048 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.093240 0.494851 0.910846 2 C 2 1.9255 1.100 1.982384 -0.194548 -0.120525 3 C 3 1.9255 1.100 2.860533 -1.281642 0.499223 4 C 4 1.9255 1.100 3.718209 -2.018662 -0.527839 5 H 5 1.4430 1.100 4.379613 -1.326615 -1.056575 6 H 6 1.4430 1.100 4.341913 -2.780381 -0.054217 7 H 7 1.4430 1.100 3.093411 -2.515635 -1.275104 8 H 8 1.4430 1.100 2.223074 -2.000258 1.025912 9 H 9 1.4430 1.100 3.505967 -0.830126 1.260616 10 H 10 1.4430 1.100 2.616906 0.545376 -0.618723 11 H 11 1.4430 1.100 1.348384 -0.636353 -0.897325 12 C 12 1.9255 1.100 0.163692 1.544856 0.346864 13 H 13 1.4430 1.100 -0.384041 1.188560 -0.518873 14 H 14 1.4430 1.100 -0.535018 1.918067 1.089485 15 H 15 1.4430 1.100 0.442274 -0.252670 1.376263 16 H 16 1.4430 1.100 1.700743 0.930777 1.709628 17 Br 17 2.0945 1.100 -2.258788 -1.054586 -0.094390 18 Cl 18 1.9735 1.100 1.073298 3.045346 -0.226224 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000284 0.000441 0.000194 Rot= 1.000000 -0.000054 -0.000016 0.000004 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8306688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1184 777. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 889 617. Error on total polarization charges = 0.03372 SCF Done: E(RB3LYP) = -3231.82293426 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65564291D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.34D-02 6.29D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.74D-03 9.76D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.53D-04 1.17D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.54D-07 1.30D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.86D-09 3.88D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.30D-12 1.73D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.93D-15 9.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208541 0.000230086 0.000248944 2 6 0.000157169 0.000288544 0.000164572 3 6 -0.000069101 0.000001333 -0.000025192 4 6 -0.000004412 0.000226961 -0.000140461 5 1 0.000012717 0.000023210 0.000019785 6 1 -0.000017893 0.000000323 -0.000027261 7 1 0.000006836 0.000051140 -0.000030745 8 1 -0.000017503 -0.000004493 -0.000030610 9 1 -0.000012858 -0.000027871 0.000014167 10 1 0.000025775 0.000022767 0.000032563 11 1 0.000013977 0.000048997 0.000003396 12 6 0.000232825 0.000308769 0.000354799 13 1 -0.000003509 0.000023068 0.000050666 14 1 0.000046339 0.000044756 0.000038285 15 1 0.000015188 0.000018752 0.000016883 16 1 0.000020832 0.000011018 0.000022360 17 35 -0.001600029 -0.001401147 -0.000259863 18 17 0.000985105 0.000133786 -0.000452287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600029 RMS 0.000345686 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: 111 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 10.23683 # 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 1.095305 0.497128 0.913299 2 6 0 1.983922 -0.191705 -0.118894 3 6 0 2.859856 -1.281631 0.498952 4 6 0 3.718166 -2.016397 -0.529197 5 1 0 4.381400 -1.323482 -1.054491 6 1 0 4.340018 -2.780613 -0.057169 7 1 0 3.093884 -2.509927 -1.279171 8 1 0 2.220815 -2.001118 1.022513 9 1 0 3.504720 -0.833177 1.262637 10 1 0 2.620016 0.548225 -0.615030 11 1 0 1.349795 -0.630756 -0.897162 12 6 0 0.166043 1.547905 0.350355 13 1 0 -0.384679 1.191038 -0.513302 14 1 0 -0.529922 1.923486 1.094386 15 1 0 0.444041 -0.250470 1.378274 16 1 0 1.703224 0.932100 1.712282 17 35 0 -2.261198 -1.056693 -0.094779 18 17 0 1.076649 3.045809 -0.227752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526287 0.000000 3 C 2.539549 1.528703 0.000000 4 C 3.908708 2.550579 1.527634 0.000000 5 H 4.240901 2.811434 2.174864 1.093592 0.000000 6 H 4.713126 3.501063 2.178784 1.092491 1.766237 7 H 4.224171 2.820002 2.173753 1.093509 1.765171 8 H 2.742250 2.152418 1.095514 2.156409 3.072664 9 H 2.774352 2.152426 1.095525 2.157831 2.525480 10 H 2.159431 1.094652 2.155656 2.791162 2.607468 11 H 2.148176 1.095712 2.157094 2.768498 3.113719 12 C 1.511478 2.559516 3.909602 5.108370 5.290340 13 H 2.169575 2.770886 4.203066 5.207805 5.415830 14 H 2.169943 3.502212 4.702968 6.017055 6.267500 15 H 1.095103 2.148534 2.769957 4.180531 4.751052 16 H 1.094140 2.166780 2.776792 4.216379 4.462658 17 Br 3.833627 4.332415 5.160262 6.071453 6.716869 18 Cl 2.792511 3.364000 4.736524 5.717903 5.540360 6 7 8 9 10 6 H 0.000000 7 H 1.766186 0.000000 8 H 2.502868 2.513740 0.000000 9 H 2.496421 3.072631 1.752186 0.000000 10 H 3.788242 3.165111 3.056151 2.493312 0.000000 11 H 3.777420 2.592114 2.514303 3.057680 1.755863 12 C 6.026958 5.262472 4.155653 4.201021 2.820162 13 H 6.189090 5.136546 4.397407 4.730627 3.074370 14 H 6.868110 6.198459 4.793144 4.889359 3.838691 15 H 4.862176 4.380505 2.519575 3.117799 3.057129 16 H 4.885476 4.767628 3.057360 2.561985 2.530662 17 Br 6.822709 5.673761 4.714734 5.927760 5.164559 18 Cl 6.680260 6.003409 5.323885 4.812828 2.961401 11 12 13 14 15 11 H 0.000000 12 C 2.775633 0.000000 13 H 2.544541 1.084690 0.000000 14 H 3.744831 1.085822 1.772636 0.000000 15 H 2.478431 2.089989 2.518488 2.399017 0.000000 16 H 3.062129 2.144059 3.062616 2.520235 1.759425 17 Br 3.723508 3.587976 2.957834 3.645943 3.184053 18 Cl 3.746979 1.845840 2.378486 2.364048 3.720883 16 17 18 16 H 0.000000 17 Br 4.789302 0.000000 18 Cl 2.936681 5.290503 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9745243 0.5396189 0.3639845 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 518.8377020583 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 518.8111233294 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.095305 0.497128 0.913299 2 C 2 1.9255 1.100 1.983922 -0.191705 -0.118894 3 C 3 1.9255 1.100 2.859856 -1.281631 0.498952 4 C 4 1.9255 1.100 3.718166 -2.016397 -0.529197 5 H 5 1.4430 1.100 4.381400 -1.323482 -1.054491 6 H 6 1.4430 1.100 4.340018 -2.780613 -0.057169 7 H 7 1.4430 1.100 3.093884 -2.509927 -1.279171 8 H 8 1.4430 1.100 2.220815 -2.001118 1.022513 9 H 9 1.4430 1.100 3.504720 -0.833177 1.262637 10 H 10 1.4430 1.100 2.620016 0.548225 -0.615030 11 H 11 1.4430 1.100 1.349795 -0.630756 -0.897162 12 C 12 1.9255 1.100 0.166043 1.547905 0.350355 13 H 13 1.4430 1.100 -0.384679 1.191038 -0.513302 14 H 14 1.4430 1.100 -0.529922 1.923486 1.094386 15 H 15 1.4430 1.100 0.444041 -0.250470 1.378274 16 H 16 1.4430 1.100 1.703224 0.932100 1.712282 17 Br 17 2.0945 1.100 -2.261198 -1.056693 -0.094779 18 Cl 18 1.9735 1.100 1.076649 3.045809 -0.227752 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000286 0.000442 0.000193 Rot= 1.000000 -0.000053 -0.000018 0.000005 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8346672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 799 329. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 961 685. Error on total polarization charges = 0.03372 SCF Done: E(RB3LYP) = -3231.82297148 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65562955D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.34D-02 6.25D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.74D-03 9.78D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.53D-04 1.16D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.48D-07 1.29D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.85D-09 3.79D-06. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.27D-12 1.73D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.92D-15 9.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 305 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201662 0.000221562 0.000237805 2 6 0.000148343 0.000273113 0.000156604 3 6 -0.000066499 0.000000908 -0.000025569 4 6 -0.000002238 0.000219048 -0.000135107 5 1 0.000012109 0.000022251 0.000019073 6 1 -0.000016907 0.000000687 -0.000026306 7 1 0.000006997 0.000049193 -0.000029267 8 1 -0.000016566 -0.000004237 -0.000029507 9 1 -0.000012534 -0.000026672 0.000013236 10 1 0.000024357 0.000021294 0.000030662 11 1 0.000012963 0.000046466 0.000003635 12 6 0.000226346 0.000297863 0.000337923 13 1 -0.000002835 0.000022509 0.000048421 14 1 0.000044715 0.000042971 0.000036224 15 1 0.000014892 0.000018368 0.000016699 16 1 0.000020339 0.000010725 0.000021116 17 35 -0.001547190 -0.001346643 -0.000242075 18 17 0.000952047 0.000130595 -0.000433566 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547190 RMS 0.000333107 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: 112 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 10.32906 # 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 1.097387 0.499412 0.915737 2 6 0 1.985430 -0.188908 -0.117280 3 6 0 2.859180 -1.281622 0.498667 4 6 0 3.718144 -2.014124 -0.530553 5 1 0 4.383183 -1.320346 -1.052411 6 1 0 4.338165 -2.780807 -0.060124 7 1 0 3.094397 -2.504228 -1.283217 8 1 0 2.218583 -2.001976 1.019114 9 1 0 3.503461 -0.836205 1.264619 10 1 0 2.623070 0.550999 -0.611420 11 1 0 1.351146 -0.625241 -0.896957 12 6 0 0.168420 1.550963 0.353813 13 1 0 -0.385259 1.193545 -0.507777 14 1 0 -0.524814 1.928902 1.099224 15 1 0 0.445831 -0.248232 1.380326 16 1 0 1.705756 0.933451 1.714883 17 35 0 -2.263621 -1.058800 -0.095156 18 17 0 1.080017 3.046280 -0.229274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526280 0.000000 3 C 2.539675 1.528678 0.000000 4 C 3.908706 2.550393 1.527636 0.000000 5 H 4.240469 2.811377 2.174840 1.093591 0.000000 6 H 4.713256 3.500938 2.178807 1.092489 1.766241 7 H 4.224370 2.819561 2.173753 1.093510 1.765168 8 H 2.743121 2.152433 1.095509 2.156455 3.072675 9 H 2.773947 2.152454 1.095526 2.157829 2.525259 10 H 2.159300 1.094633 2.155584 2.790266 2.606608 11 H 2.148278 1.095719 2.157028 2.768741 3.114576 12 C 1.511455 2.559415 3.909567 5.108081 5.290190 13 H 2.169436 2.771973 4.203067 5.208414 5.417962 14 H 2.169941 3.502332 4.703143 6.017169 6.267024 15 H 1.095144 2.148653 2.769381 4.180653 4.750829 16 H 1.094138 2.166732 2.777791 4.216621 4.461629 17 Br 3.840092 4.337239 5.161916 6.073198 6.720472 18 Cl 2.792470 3.361362 4.735616 5.714733 5.536776 6 7 8 9 10 6 H 0.000000 7 H 1.766185 0.000000 8 H 2.502791 2.513968 0.000000 9 H 2.496629 3.072638 1.752200 0.000000 10 H 3.787666 3.163522 3.056131 2.493782 0.000000 11 H 3.777438 2.592048 2.513797 3.057676 1.755809 12 C 6.026803 5.261728 4.155619 4.201266 2.820800 13 H 6.189233 5.136423 4.395765 4.731112 3.077930 14 H 6.868334 6.198980 4.794210 4.888780 3.838502 15 H 4.862005 4.381652 2.519670 3.115798 3.057155 16 H 4.886302 4.768078 3.060036 2.562453 2.529708 17 Br 6.822764 5.675307 4.713951 5.929399 5.170855 18 Cl 6.678255 5.998055 5.323504 4.814404 2.958627 11 12 13 14 15 11 H 0.000000 12 C 2.774731 0.000000 13 H 2.544513 1.084734 0.000000 14 H 3.745346 1.085840 1.772760 0.000000 15 H 2.479466 2.089926 2.516817 2.400226 0.000000 16 H 3.062185 2.144116 3.062713 2.519008 1.759464 17 Br 3.727921 3.595451 2.961682 3.657371 3.189859 18 Cl 3.741574 1.845798 2.378492 2.364090 3.721131 16 17 18 16 H 0.000000 17 Br 4.795963 0.000000 18 Cl 2.938595 5.296186 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9748234 0.5383978 0.3635434 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 518.5951033659 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 518.5685426946 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.097387 0.499412 0.915737 2 C 2 1.9255 1.100 1.985430 -0.188908 -0.117280 3 C 3 1.9255 1.100 2.859180 -1.281622 0.498667 4 C 4 1.9255 1.100 3.718144 -2.014124 -0.530553 5 H 5 1.4430 1.100 4.383183 -1.320346 -1.052411 6 H 6 1.4430 1.100 4.338165 -2.780807 -0.060124 7 H 7 1.4430 1.100 3.094397 -2.504228 -1.283217 8 H 8 1.4430 1.100 2.218583 -2.001976 1.019114 9 H 9 1.4430 1.100 3.503461 -0.836205 1.264619 10 H 10 1.4430 1.100 2.623070 0.550999 -0.611420 11 H 11 1.4430 1.100 1.351146 -0.625241 -0.896957 12 C 12 1.9255 1.100 0.168420 1.550963 0.353813 13 H 13 1.4430 1.100 -0.385259 1.193545 -0.507777 14 H 14 1.4430 1.100 -0.524814 1.928902 1.099224 15 H 15 1.4430 1.100 0.445831 -0.248232 1.380326 16 H 16 1.4430 1.100 1.705756 0.933451 1.714883 17 Br 17 2.0945 1.100 -2.263621 -1.058800 -0.095156 18 Cl 18 1.9735 1.100 1.080017 3.046280 -0.229274 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000288 0.000443 0.000192 Rot= 1.000000 -0.000052 -0.000020 0.000007 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8406828. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 999 203. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1171 111. Error on total polarization charges = 0.03372 SCF Done: E(RB3LYP) = -3231.82300726 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65557268D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.33D-02 6.20D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.74D-03 9.80D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.53D-04 1.19D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.42D-07 1.28D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.83D-09 3.76D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.23D-12 1.72D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.91D-15 9.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195790 0.000213665 0.000226984 2 6 0.000139788 0.000258006 0.000148727 3 6 -0.000063660 0.000000641 -0.000025830 4 6 -0.000000312 0.000210842 -0.000129738 5 1 0.000011500 0.000021264 0.000018328 6 1 -0.000015945 0.000001008 -0.000025333 7 1 0.000007096 0.000047209 -0.000027791 8 1 -0.000015621 -0.000003967 -0.000028361 9 1 -0.000012155 -0.000025453 0.000012313 10 1 0.000022961 0.000019848 0.000028739 11 1 0.000012235 0.000043954 0.000003825 12 6 0.000219841 0.000286989 0.000321593 13 1 -0.000002235 0.000021742 0.000046079 14 1 0.000043130 0.000041218 0.000034231 15 1 0.000014518 0.000018047 0.000016390 16 1 0.000019961 0.000010548 0.000019834 17 35 -0.001496259 -0.001293266 -0.000225161 18 17 0.000919368 0.000127705 -0.000414830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001496259 RMS 0.000320858 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: 113 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 10.42129 # 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 1.099492 0.501706 0.918157 2 6 0 1.986914 -0.186156 -0.115686 3 6 0 2.858510 -1.281615 0.498369 4 6 0 3.718141 -2.011850 -0.531907 5 1 0 4.384958 -1.317215 -1.050342 6 1 0 4.336353 -2.780968 -0.063080 7 1 0 3.094944 -2.498548 -1.287235 8 1 0 2.216384 -2.002828 1.015722 9 1 0 3.502199 -0.839206 1.266560 10 1 0 2.626073 0.553697 -0.607899 11 1 0 1.352443 -0.619813 -0.896713 12 6 0 0.170825 1.554027 0.357236 13 1 0 -0.385776 1.196072 -0.502302 14 1 0 -0.519697 1.934309 1.103996 15 1 0 0.447654 -0.245952 1.382424 16 1 0 1.708346 0.934838 1.717422 17 35 0 -2.266063 -1.060906 -0.095521 18 17 0 1.083401 3.046760 -0.230790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526271 0.000000 3 C 2.539804 1.528651 0.000000 4 C 3.908704 2.550205 1.527637 0.000000 5 H 4.240018 2.811315 2.174814 1.093590 0.000000 6 H 4.713390 3.500811 2.178830 1.092487 1.766245 7 H 4.224584 2.819116 2.173754 1.093512 1.765164 8 H 2.744022 2.152450 1.095504 2.156504 3.072686 9 H 2.773523 2.152480 1.095527 2.157826 2.525033 10 H 2.159167 1.094614 2.155510 2.789339 2.605713 11 H 2.148381 1.095725 2.156960 2.769003 3.115465 12 C 1.511435 2.559311 3.909532 5.107789 5.290012 13 H 2.169301 2.773027 4.203054 5.209008 5.420042 14 H 2.169945 3.502442 4.703322 6.017277 6.266516 15 H 1.095184 2.148774 2.768823 4.180806 4.750612 16 H 1.094135 2.166683 2.778783 4.216839 4.460551 17 Br 3.846590 4.342051 5.163590 6.074983 6.724095 18 Cl 2.792425 3.358769 4.734714 5.711572 5.533192 6 7 8 9 10 6 H 0.000000 7 H 1.766185 0.000000 8 H 2.502715 2.514203 0.000000 9 H 2.496837 3.072644 1.752215 0.000000 10 H 3.787066 3.161888 3.056110 2.494268 0.000000 11 H 3.777467 2.592000 2.513271 3.057668 1.755754 12 C 6.026647 5.261001 4.155615 4.201486 2.821416 13 H 6.189366 5.136317 4.394154 4.731551 3.081400 14 H 6.868561 6.199504 4.795309 4.888196 3.838300 15 H 4.861868 4.382854 2.519819 3.113778 3.057177 16 H 4.887108 4.768518 3.062739 2.562892 2.528757 17 Br 6.822870 5.676917 4.713216 5.931042 5.177110 18 Cl 6.676244 5.992731 5.323136 4.815949 2.955911 11 12 13 14 15 11 H 0.000000 12 C 2.773840 0.000000 13 H 2.544484 1.084777 0.000000 14 H 3.745836 1.085857 1.772885 0.000000 15 H 2.480500 2.089874 2.515200 2.401423 0.000000 16 H 3.062239 2.144172 3.062804 2.517819 1.759498 17 Br 3.732299 3.602955 2.965619 3.668780 3.195736 18 Cl 3.736254 1.845757 2.378496 2.364133 3.721369 16 17 18 16 H 0.000000 17 Br 4.802675 0.000000 18 Cl 2.940459 5.301898 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9751232 0.5371736 0.3630994 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 518.3517931592 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 518.3252505927 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.099492 0.501706 0.918157 2 C 2 1.9255 1.100 1.986914 -0.186156 -0.115686 3 C 3 1.9255 1.100 2.858510 -1.281615 0.498369 4 C 4 1.9255 1.100 3.718141 -2.011850 -0.531907 5 H 5 1.4430 1.100 4.384958 -1.317215 -1.050342 6 H 6 1.4430 1.100 4.336353 -2.780968 -0.063080 7 H 7 1.4430 1.100 3.094944 -2.498548 -1.287235 8 H 8 1.4430 1.100 2.216384 -2.002828 1.015722 9 H 9 1.4430 1.100 3.502199 -0.839206 1.266560 10 H 10 1.4430 1.100 2.626073 0.553697 -0.607899 11 H 11 1.4430 1.100 1.352443 -0.619813 -0.896713 12 C 12 1.9255 1.100 0.170825 1.554027 0.357236 13 H 13 1.4430 1.100 -0.385776 1.196072 -0.502302 14 H 14 1.4430 1.100 -0.519697 1.934309 1.103996 15 H 15 1.4430 1.100 0.447654 -0.245952 1.382424 16 H 16 1.4430 1.100 1.708346 0.934838 1.717422 17 Br 17 2.0945 1.100 -2.266063 -1.060906 -0.095521 18 Cl 18 1.9735 1.100 1.083401 3.046760 -0.230790 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000291 0.000443 0.000190 Rot= 1.000000 -0.000050 -0.000022 0.000008 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8416875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 912 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 831 239. Error on total polarization charges = 0.03373 SCF Done: E(RB3LYP) = -3231.82304162 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65546553D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.32D-02 6.15D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.73D-03 9.81D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.53D-04 1.23D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.35D-07 1.26D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.81D-09 3.75D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.18D-12 1.70D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.90D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190246 0.000206068 0.000216312 2 6 0.000132221 0.000243563 0.000140975 3 6 -0.000060390 0.000000502 -0.000025884 4 6 0.000001452 0.000202300 -0.000124339 5 1 0.000010901 0.000020247 0.000017551 6 1 -0.000015009 0.000001273 -0.000024352 7 1 0.000007132 0.000045196 -0.000026319 8 1 -0.000014680 -0.000003676 -0.000027186 9 1 -0.000011703 -0.000024248 0.000011423 10 1 0.000021682 0.000018475 0.000026884 11 1 0.000011412 0.000041518 0.000003984 12 6 0.000213672 0.000276046 0.000305442 13 1 -0.000001634 0.000021020 0.000043814 14 1 0.000041571 0.000039482 0.000032285 15 1 0.000014222 0.000017743 0.000016092 16 1 0.000019627 0.000010412 0.000018563 17 35 -0.001447556 -0.001241047 -0.000208904 18 17 0.000886832 0.000125125 -0.000396343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447556 RMS 0.000308954 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: 114 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 10.51352 # 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 1.101625 0.504011 0.920559 2 6 0 1.988378 -0.183450 -0.114114 3 6 0 2.857852 -1.281609 0.498059 4 6 0 3.718157 -2.009580 -0.533258 5 1 0 4.386725 -1.314098 -1.048288 6 1 0 4.334584 -2.781098 -0.066033 7 1 0 3.095522 -2.492898 -1.291216 8 1 0 2.214224 -2.003669 1.012343 9 1 0 3.500943 -0.842175 1.268457 10 1 0 2.629029 0.556316 -0.604472 11 1 0 1.353690 -0.614474 -0.896429 12 6 0 0.173261 1.557096 0.360620 13 1 0 -0.386224 1.198617 -0.496880 14 1 0 -0.514570 1.939703 1.108699 15 1 0 0.449517 -0.243628 1.384568 16 1 0 1.711002 0.936266 1.719897 17 35 0 -2.268524 -1.063011 -0.095874 18 17 0 1.086801 3.047251 -0.232298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526263 0.000000 3 C 2.539936 1.528625 0.000000 4 C 3.908702 2.550013 1.527639 0.000000 5 H 4.239546 2.811248 2.174786 1.093588 0.000000 6 H 4.713526 3.500682 2.178855 1.092485 1.766249 7 H 4.224812 2.818668 2.173756 1.093513 1.765160 8 H 2.744952 2.152466 1.095499 2.156555 3.072698 9 H 2.773081 2.152505 1.095528 2.157821 2.524802 10 H 2.159031 1.094595 2.155435 2.788386 2.604787 11 H 2.148485 1.095731 2.156888 2.769280 3.116381 12 C 1.511417 2.559204 3.909497 5.107493 5.289807 13 H 2.169172 2.774050 4.203029 5.209587 5.422069 14 H 2.169953 3.502542 4.703505 6.017377 6.265980 15 H 1.095223 2.148898 2.768281 4.180986 4.750400 16 H 1.094133 2.166633 2.779770 4.217035 4.459425 17 Br 3.853128 4.346857 5.165294 6.076811 6.727739 18 Cl 2.792377 3.356223 4.733821 5.708428 5.529620 6 7 8 9 10 6 H 0.000000 7 H 1.766185 0.000000 8 H 2.502642 2.514442 0.000000 9 H 2.497047 3.072650 1.752230 0.000000 10 H 3.786446 3.160212 3.056089 2.494770 0.000000 11 H 3.777506 2.591971 2.512726 3.057658 1.755698 12 C 6.026490 5.260288 4.155638 4.201683 2.822013 13 H 6.189491 5.136226 4.392576 4.731947 3.084782 14 H 6.868789 6.200025 4.796435 4.887608 3.838089 15 H 4.861764 4.384106 2.520017 3.111742 3.057198 16 H 4.887896 4.768948 3.065467 2.563307 2.527810 17 Br 6.823031 5.678592 4.712538 5.932699 5.183330 18 Cl 6.674234 5.987447 5.322782 4.817466 2.953258 11 12 13 14 15 11 H 0.000000 12 C 2.772959 0.000000 13 H 2.544453 1.084821 0.000000 14 H 3.746299 1.085873 1.773010 0.000000 15 H 2.481533 2.089831 2.513640 2.402603 0.000000 16 H 3.062291 2.144228 3.062889 2.516668 1.759528 17 Br 3.736644 3.610493 2.969649 3.680168 3.201694 18 Cl 3.731022 1.845716 2.378498 2.364175 3.721595 16 17 18 16 H 0.000000 17 Br 4.809445 0.000000 18 Cl 2.942269 5.307642 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9754222 0.5359457 0.3626518 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 518.1075261510 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 518.0810017553 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.101625 0.504011 0.920559 2 C 2 1.9255 1.100 1.988378 -0.183450 -0.114114 3 C 3 1.9255 1.100 2.857852 -1.281609 0.498059 4 C 4 1.9255 1.100 3.718157 -2.009580 -0.533258 5 H 5 1.4430 1.100 4.386725 -1.314098 -1.048288 6 H 6 1.4430 1.100 4.334584 -2.781098 -0.066033 7 H 7 1.4430 1.100 3.095522 -2.492898 -1.291216 8 H 8 1.4430 1.100 2.214224 -2.003669 1.012343 9 H 9 1.4430 1.100 3.500943 -0.842175 1.268457 10 H 10 1.4430 1.100 2.629029 0.556316 -0.604472 11 H 11 1.4430 1.100 1.353690 -0.614474 -0.896429 12 C 12 1.9255 1.100 0.173261 1.557096 0.360620 13 H 13 1.4430 1.100 -0.386224 1.198617 -0.496880 14 H 14 1.4430 1.100 -0.514570 1.939703 1.108699 15 H 15 1.4430 1.100 0.449517 -0.243628 1.384568 16 H 16 1.4430 1.100 1.711002 0.936266 1.719897 17 Br 17 2.0945 1.100 -2.268524 -1.063011 -0.095874 18 Cl 18 1.9735 1.100 1.086801 3.047251 -0.232298 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.17D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000294 0.000444 0.000189 Rot= 1.000000 -0.000048 -0.000025 0.000009 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8396787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1191 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-15 for 811 281. Error on total polarization charges = 0.03373 SCF Done: E(RB3LYP) = -3231.82307461 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65530728D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.32D-02 6.10D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.73D-03 9.83D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.54D-04 1.26D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.28D-07 1.24D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.78D-09 3.72D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.12D-12 1.68D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.88D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185171 0.000198782 0.000205838 2 6 0.000125407 0.000229741 0.000133420 3 6 -0.000056734 0.000000514 -0.000025756 4 6 0.000003065 0.000193451 -0.000118924 5 1 0.000010324 0.000019199 0.000016747 6 1 -0.000014104 0.000001482 -0.000023360 7 1 0.000007110 0.000043161 -0.000024856 8 1 -0.000013739 -0.000003367 -0.000025980 9 1 -0.000011183 -0.000023041 0.000010559 10 1 0.000020487 0.000017172 0.000025084 11 1 0.000011055 0.000039263 0.000004035 12 6 0.000207771 0.000265345 0.000289693 13 1 -0.000001021 0.000020427 0.000041699 14 1 0.000039928 0.000037684 0.000030469 15 1 0.000013970 0.000017444 0.000015782 16 1 0.000019314 0.000010297 0.000017325 17 35 -0.001401451 -0.001190593 -0.000193476 18 17 0.000854629 0.000123040 -0.000378300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001401451 RMS 0.000297502 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: 115 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 10.60574 # 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 1.103791 0.506326 0.922935 2 6 0 1.989833 -0.180787 -0.112565 3 6 0 2.857212 -1.281601 0.497739 4 6 0 3.718192 -2.007322 -0.534602 5 1 0 4.388481 -1.311008 -1.046257 6 1 0 4.332861 -2.781205 -0.068976 7 1 0 3.096125 -2.487291 -1.295152 8 1 0 2.212108 -2.004493 1.008986 9 1 0 3.499706 -0.845111 1.270308 10 1 0 2.631954 0.558865 -0.601129 11 1 0 1.354916 -0.609217 -0.896120 12 6 0 0.175728 1.560168 0.363962 13 1 0 -0.386602 1.201181 -0.491519 14 1 0 -0.509436 1.945074 1.113330 15 1 0 0.451425 -0.241261 1.386753 16 1 0 1.713724 0.937736 1.722302 17 35 0 -2.271008 -1.065114 -0.096214 18 17 0 1.090213 3.047755 -0.233796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526255 0.000000 3 C 2.540071 1.528597 0.000000 4 C 3.908700 2.549818 1.527640 0.000000 5 H 4.239057 2.811172 2.174758 1.093587 0.000000 6 H 4.713665 3.500550 2.178879 1.092483 1.766253 7 H 4.225050 2.818218 2.173758 1.093514 1.765155 8 H 2.745903 2.152484 1.095493 2.156608 3.072709 9 H 2.772627 2.152528 1.095529 2.157816 2.524570 10 H 2.158892 1.094577 2.155357 2.787410 2.603834 11 H 2.148596 1.095734 2.156812 2.769561 3.117301 12 C 1.511401 2.559097 3.909463 5.107196 5.289580 13 H 2.169049 2.775047 4.202995 5.210152 5.424044 14 H 2.169964 3.502634 4.703690 6.017470 6.265419 15 H 1.095260 2.149026 2.767755 4.181189 4.750190 16 H 1.094130 2.166580 2.780751 4.217212 4.458261 17 Br 3.859709 4.351674 5.167038 6.078688 6.731407 18 Cl 2.792324 3.353728 4.732943 5.705310 5.526072 6 7 8 9 10 6 H 0.000000 7 H 1.766185 0.000000 8 H 2.502574 2.514684 0.000000 9 H 2.497256 3.072656 1.752244 0.000000 10 H 3.785807 3.158510 3.056067 2.495279 0.000000 11 H 3.777546 2.591948 2.512171 3.057643 1.755637 12 C 6.026334 5.259591 4.155683 4.201864 2.822597 13 H 6.189610 5.136150 4.391031 4.732308 3.088084 14 H 6.869017 6.200541 4.797579 4.887023 3.837873 15 H 4.861687 4.385397 2.520258 3.109696 3.057218 16 H 4.888668 4.769368 3.068211 2.563703 2.526860 17 Br 6.823254 5.680330 4.711924 5.934384 5.189536 18 Cl 6.672233 5.982214 5.322439 4.818961 2.950673 11 12 13 14 15 11 H 0.000000 12 C 2.772097 0.000000 13 H 2.544431 1.084866 0.000000 14 H 3.746745 1.085889 1.773134 0.000000 15 H 2.482579 2.089798 2.512137 2.403762 0.000000 16 H 3.062343 2.144281 3.062969 2.515555 1.759552 17 Br 3.740991 3.618063 2.973776 3.691526 3.207736 18 Cl 3.725881 1.845675 2.378495 2.364219 3.721808 16 17 18 16 H 0.000000 17 Br 4.816274 0.000000 18 Cl 2.944022 5.313420 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9757184 0.5347132 0.3621999 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 517.8619487755 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 517.8354426463 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.103791 0.506326 0.922935 2 C 2 1.9255 1.100 1.989833 -0.180787 -0.112565 3 C 3 1.9255 1.100 2.857212 -1.281601 0.497739 4 C 4 1.9255 1.100 3.718192 -2.007322 -0.534602 5 H 5 1.4430 1.100 4.388481 -1.311008 -1.046257 6 H 6 1.4430 1.100 4.332861 -2.781205 -0.068976 7 H 7 1.4430 1.100 3.096125 -2.487291 -1.295152 8 H 8 1.4430 1.100 2.212108 -2.004493 1.008986 9 H 9 1.4430 1.100 3.499706 -0.845111 1.270308 10 H 10 1.4430 1.100 2.631954 0.558865 -0.601129 11 H 11 1.4430 1.100 1.354916 -0.609217 -0.896120 12 C 12 1.9255 1.100 0.175728 1.560168 0.363962 13 H 13 1.4430 1.100 -0.386602 1.201181 -0.491519 14 H 14 1.4430 1.100 -0.509436 1.945074 1.113330 15 H 15 1.4430 1.100 0.451425 -0.241261 1.386753 16 H 16 1.4430 1.100 1.713724 0.937736 1.722302 17 Br 17 2.0945 1.100 -2.271008 -1.065114 -0.096214 18 Cl 18 1.9735 1.100 1.090213 3.047755 -0.233796 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.18D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000299 0.000444 0.000187 Rot= 1.000000 -0.000046 -0.000027 0.000011 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8396787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 772 291. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 946 756. Error on total polarization charges = 0.03373 SCF Done: E(RB3LYP) = -3231.82310627 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65508726D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.31D-02 6.04D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.73D-03 9.85D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.54D-04 1.29D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.20D-07 1.22D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.75D-09 3.71D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.06D-12 1.65D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.84D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180500 0.000191658 0.000195378 2 6 0.000120276 0.000217207 0.000126137 3 6 -0.000052606 0.000000679 -0.000025396 4 6 0.000004612 0.000184318 -0.000113460 5 1 0.000009787 0.000018123 0.000015931 6 1 -0.000013237 0.000001622 -0.000022359 7 1 0.000007034 0.000041115 -0.000023411 8 1 -0.000012834 -0.000003029 -0.000024786 9 1 -0.000010602 -0.000021889 0.000009757 10 1 0.000019509 0.000016012 0.000023490 11 1 0.000010502 0.000037119 0.000004021 12 6 0.000202040 0.000254786 0.000274378 13 1 -0.000000429 0.000019753 0.000039603 14 1 0.000038271 0.000035857 0.000028655 15 1 0.000013744 0.000017108 0.000015403 16 1 0.000018975 0.000010161 0.000016151 17 35 -0.001358248 -0.001142136 -0.000178956 18 17 0.000822706 0.000121536 -0.000360537 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358248 RMS 0.000286552 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: 116 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 10.69797 # 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 1.105993 0.508653 0.925284 2 6 0 1.991293 -0.178160 -0.111040 3 6 0 2.856599 -1.281590 0.497410 4 6 0 3.718247 -2.005085 -0.535937 5 1 0 4.390228 -1.307959 -1.044253 6 1 0 4.331183 -2.781293 -0.071904 7 1 0 3.096748 -2.481737 -1.299034 8 1 0 2.210040 -2.005291 1.005655 9 1 0 3.498498 -0.848013 1.272112 10 1 0 2.634863 0.561350 -0.597866 11 1 0 1.356132 -0.604035 -0.895792 12 6 0 0.178228 1.563238 0.367256 13 1 0 -0.386901 1.203757 -0.486226 14 1 0 -0.504302 1.950410 1.117881 15 1 0 0.453384 -0.238855 1.388970 16 1 0 1.716511 0.939249 1.724640 17 35 0 -2.273518 -1.067217 -0.096541 18 17 0 1.093635 3.048275 -0.235283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526248 0.000000 3 C 2.540209 1.528569 0.000000 4 C 3.908697 2.549620 1.527642 0.000000 5 H 4.238555 2.811089 2.174728 1.093585 0.000000 6 H 4.713807 3.500417 2.178905 1.092481 1.766257 7 H 4.225296 2.817770 2.173761 1.093516 1.765151 8 H 2.746869 2.152502 1.095488 2.156663 3.072721 9 H 2.772167 2.152551 1.095530 2.157811 2.524338 10 H 2.158751 1.094559 2.155278 2.786422 2.602861 11 H 2.148712 1.095735 2.156732 2.769842 3.118218 12 C 1.511388 2.558992 3.909432 5.106900 5.289336 13 H 2.168932 2.776017 4.202949 5.210699 5.425963 14 H 2.169979 3.502721 4.703877 6.017556 6.264840 15 H 1.095295 2.149157 2.767240 4.181407 4.749979 16 H 1.094127 2.166525 2.781729 4.217376 4.457071 17 Br 3.866341 4.356518 5.168833 6.080618 6.735104 18 Cl 2.792266 3.351285 4.732083 5.702230 5.522565 6 7 8 9 10 6 H 0.000000 7 H 1.766185 0.000000 8 H 2.502511 2.514925 0.000000 9 H 2.497462 3.072662 1.752260 0.000000 10 H 3.785155 3.156795 3.056043 2.495794 0.000000 11 H 3.777587 2.591932 2.511609 3.057624 1.755573 12 C 6.026180 5.258907 4.155745 4.202034 2.823172 13 H 6.189717 5.136081 4.389511 4.732635 3.091312 14 H 6.869244 6.201046 4.798731 4.886447 3.837660 15 H 4.861632 4.386714 2.520529 3.107643 3.057237 16 H 4.889429 4.769780 3.070965 2.564091 2.525909 17 Br 6.823543 5.682131 4.711381 5.936112 5.195745 18 Cl 6.670252 5.977044 5.322106 4.820442 2.948159 11 12 13 14 15 11 H 0.000000 12 C 2.771250 0.000000 13 H 2.544410 1.084910 0.000000 14 H 3.747171 1.085904 1.773256 0.000000 15 H 2.483637 2.089772 2.510691 2.404898 0.000000 16 H 3.062395 2.144334 3.063044 2.514481 1.759571 17 Br 3.745358 3.625667 2.978003 3.702840 3.213864 18 Cl 3.720826 1.845632 2.378488 2.364268 3.722008 16 17 18 16 H 0.000000 17 Br 4.823166 0.000000 18 Cl 2.945720 5.319233 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9760101 0.5334752 0.3617428 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 517.6147315237 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 517.5882437770 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.105993 0.508653 0.925284 2 C 2 1.9255 1.100 1.991293 -0.178160 -0.111040 3 C 3 1.9255 1.100 2.856599 -1.281590 0.497410 4 C 4 1.9255 1.100 3.718247 -2.005085 -0.535937 5 H 5 1.4430 1.100 4.390228 -1.307959 -1.044253 6 H 6 1.4430 1.100 4.331183 -2.781293 -0.071904 7 H 7 1.4430 1.100 3.096748 -2.481737 -1.299034 8 H 8 1.4430 1.100 2.210040 -2.005291 1.005655 9 H 9 1.4430 1.100 3.498498 -0.848013 1.272112 10 H 10 1.4430 1.100 2.634863 0.561350 -0.597866 11 H 11 1.4430 1.100 1.356132 -0.604035 -0.895792 12 C 12 1.9255 1.100 0.178228 1.563238 0.367256 13 H 13 1.4430 1.100 -0.386901 1.203757 -0.486226 14 H 14 1.4430 1.100 -0.504302 1.950410 1.117881 15 H 15 1.4430 1.100 0.453384 -0.238855 1.388970 16 H 16 1.4430 1.100 1.716511 0.939249 1.724640 17 Br 17 2.0945 1.100 -2.273518 -1.067217 -0.096541 18 Cl 18 1.9735 1.100 1.093635 3.048275 -0.235283 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.18D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000304 0.000444 0.000185 Rot= 1.000000 -0.000044 -0.000029 0.000012 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8436987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 956 749. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 942 218. Error on total polarization charges = 0.03373 SCF Done: E(RB3LYP) = -3231.82313664 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65480524D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.30D-02 5.99D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.73D-03 9.86D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.54D-04 1.31D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.12D-07 1.20D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.72D-09 3.85D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 3.00D-12 1.61D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.81D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176209 0.000184804 0.000185187 2 6 0.000116233 0.000205677 0.000119198 3 6 -0.000048111 0.000001037 -0.000024855 4 6 0.000006101 0.000174990 -0.000107962 5 1 0.000009297 0.000017023 0.000015114 6 1 -0.000012416 0.000001701 -0.000021350 7 1 0.000006917 0.000039081 -0.000021993 8 1 -0.000011950 -0.000002665 -0.000023597 9 1 -0.000009970 -0.000020773 0.000008999 10 1 0.000018657 0.000014958 0.000022016 11 1 0.000009878 0.000035082 0.000004003 12 6 0.000196488 0.000244273 0.000259321 13 1 0.000000183 0.000019075 0.000037548 14 1 0.000036681 0.000034110 0.000026893 15 1 0.000013305 0.000016473 0.000015007 16 1 0.000018617 0.000010031 0.000015048 17 35 -0.001317100 -0.001095467 -0.000165594 18 17 0.000790980 0.000120590 -0.000342983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001317100 RMS 0.000276006 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: 117 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 10.79020 # 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 1.108234 0.510989 0.927604 2 6 0 1.992765 -0.175567 -0.109537 3 6 0 2.856018 -1.281573 0.497076 4 6 0 3.718324 -2.002874 -0.537259 5 1 0 4.391968 -1.304962 -1.042281 6 1 0 4.329548 -2.781371 -0.074812 7 1 0 3.097387 -2.476245 -1.302856 8 1 0 2.208025 -2.006057 1.002358 9 1 0 3.497330 -0.850876 1.273869 10 1 0 2.637766 0.563778 -0.594679 11 1 0 1.357347 -0.598924 -0.895445 12 6 0 0.180763 1.566305 0.370500 13 1 0 -0.387114 1.206342 -0.481010 14 1 0 -0.499172 1.955707 1.122347 15 1 0 0.455391 -0.236416 1.391208 16 1 0 1.719356 0.940800 1.726917 17 35 0 -2.276057 -1.069320 -0.096856 18 17 0 1.097064 3.048813 -0.236757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526242 0.000000 3 C 2.540351 1.528540 0.000000 4 C 3.908695 2.549422 1.527644 0.000000 5 H 4.238046 2.811000 2.174697 1.093584 0.000000 6 H 4.713951 3.500282 2.178931 1.092479 1.766261 7 H 4.225547 2.817325 2.173765 1.093517 1.765147 8 H 2.747844 2.152520 1.095482 2.156718 3.072733 9 H 2.771707 2.152574 1.095531 2.157805 2.524108 10 H 2.158611 1.094541 2.155199 2.785427 2.601877 11 H 2.148830 1.095736 2.156650 2.770123 3.119131 12 C 1.511377 2.558888 3.909402 5.106604 5.289081 13 H 2.168819 2.776957 4.202890 5.211224 5.427827 14 H 2.169997 3.502801 4.704067 6.017635 6.264250 15 H 1.095330 2.149293 2.766738 4.181637 4.749769 16 H 1.094124 2.166470 2.782706 4.217533 4.455868 17 Br 3.873025 4.361398 5.170687 6.082605 6.738837 18 Cl 2.792206 3.348894 4.731245 5.699197 5.519114 6 7 8 9 10 6 H 0.000000 7 H 1.766186 0.000000 8 H 2.502452 2.515164 0.000000 9 H 2.497666 3.072668 1.752275 0.000000 10 H 3.784496 3.155076 3.056020 2.496311 0.000000 11 H 3.777630 2.591922 2.511042 3.057602 1.755508 12 C 6.026028 5.258234 4.155816 4.202197 2.823738 13 H 6.189811 5.136013 4.388011 4.732934 3.094464 14 H 6.869471 6.201536 4.799884 4.885888 3.837450 15 H 4.861595 4.388047 2.520825 3.105596 3.057257 16 H 4.890183 4.770187 3.073719 2.564478 2.524961 17 Br 6.823901 5.683993 4.710917 5.937896 5.201970 18 Cl 6.668300 5.971945 5.321781 4.821913 2.945720 11 12 13 14 15 11 H 0.000000 12 C 2.770412 0.000000 13 H 2.544384 1.084955 0.000000 14 H 3.747571 1.085918 1.773375 0.000000 15 H 2.484697 2.089753 2.509296 2.406009 0.000000 16 H 3.062446 2.144386 3.063114 2.513445 1.759587 17 Br 3.749752 3.633305 2.982334 3.714104 3.220073 18 Cl 3.715858 1.845590 2.378475 2.364321 3.722197 16 17 18 16 H 0.000000 17 Br 4.830119 0.000000 18 Cl 2.947369 5.325086 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9762954 0.5322310 0.3612799 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 517.3656016130 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 517.3391323815 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.108234 0.510989 0.927604 2 C 2 1.9255 1.100 1.992765 -0.175567 -0.109537 3 C 3 1.9255 1.100 2.856018 -1.281573 0.497076 4 C 4 1.9255 1.100 3.718324 -2.002874 -0.537259 5 H 5 1.4430 1.100 4.391968 -1.304962 -1.042281 6 H 6 1.4430 1.100 4.329548 -2.781371 -0.074812 7 H 7 1.4430 1.100 3.097387 -2.476245 -1.302856 8 H 8 1.4430 1.100 2.208025 -2.006057 1.002358 9 H 9 1.4430 1.100 3.497330 -0.850876 1.273869 10 H 10 1.4430 1.100 2.637766 0.563778 -0.594679 11 H 11 1.4430 1.100 1.357347 -0.598924 -0.895445 12 C 12 1.9255 1.100 0.180763 1.566305 0.370500 13 H 13 1.4430 1.100 -0.387114 1.206342 -0.481010 14 H 14 1.4430 1.100 -0.499172 1.955707 1.122347 15 H 15 1.4430 1.100 0.455391 -0.236416 1.391208 16 H 16 1.4430 1.100 1.719356 0.940800 1.726917 17 Br 17 2.0945 1.100 -2.276057 -1.069320 -0.096856 18 Cl 18 1.9735 1.100 1.097064 3.048813 -0.236757 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.18D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000309 0.000443 0.000183 Rot= 1.000000 -0.000042 -0.000030 0.000014 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8457123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 772 291. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1173 110. Error on total polarization charges = 0.03374 SCF Done: E(RB3LYP) = -3231.82316577 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65446603D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.30D-02 5.94D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.72D-03 9.88D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.54D-04 1.34D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 8.05D-07 1.17D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.69D-09 4.12D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.93D-12 1.57D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.56D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171892 0.000177956 0.000175343 2 6 0.000112769 0.000194846 0.000112622 3 6 -0.000043360 0.000001590 -0.000024122 4 6 0.000007505 0.000165592 -0.000102450 5 1 0.000008846 0.000015913 0.000014303 6 1 -0.000011644 0.000001732 -0.000020338 7 1 0.000006765 0.000037073 -0.000020604 8 1 -0.000011076 -0.000002285 -0.000022395 9 1 -0.000009296 -0.000019668 0.000008276 10 1 0.000017869 0.000013990 0.000020633 11 1 0.000009327 0.000033150 0.000003966 12 6 0.000191012 0.000233870 0.000244672 13 1 0.000000779 0.000018409 0.000035555 14 1 0.000035101 0.000032380 0.000025181 15 1 0.000013047 0.000016046 0.000014526 16 1 0.000018207 0.000009860 0.000014035 17 35 -0.001277349 -0.001050538 -0.000153650 18 17 0.000759605 0.000120083 -0.000325553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001277349 RMS 0.000265801 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: 118 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 10.88243 # 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 1.110515 0.513336 0.929894 2 6 0 1.994254 -0.173004 -0.108058 3 6 0 2.855477 -1.281547 0.496738 4 6 0 3.718421 -2.000695 -0.538568 5 1 0 4.393703 -1.302027 -1.040344 6 1 0 4.327955 -2.781444 -0.077693 7 1 0 3.098038 -2.470823 -1.306609 8 1 0 2.206070 -2.006784 0.999103 9 1 0 3.496214 -0.853696 1.275576 10 1 0 2.640665 0.566152 -0.591570 11 1 0 1.358564 -0.593883 -0.895076 12 6 0 0.183333 1.569367 0.373690 13 1 0 -0.387237 1.208934 -0.475876 14 1 0 -0.494050 1.960958 1.126723 15 1 0 0.457449 -0.233944 1.393466 16 1 0 1.722260 0.942393 1.729131 17 35 0 -2.278626 -1.071422 -0.097161 18 17 0 1.100498 3.049374 -0.238216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526238 0.000000 3 C 2.540497 1.528512 0.000000 4 C 3.908696 2.549224 1.527646 0.000000 5 H 4.237535 2.810908 2.174667 1.093582 0.000000 6 H 4.714098 3.500148 2.178956 1.092477 1.766265 7 H 4.225801 2.816884 2.173769 1.093518 1.765142 8 H 2.748824 2.152538 1.095477 2.156774 3.072745 9 H 2.771251 2.152596 1.095532 2.157800 2.523880 10 H 2.158471 1.094523 2.155121 2.784433 2.600891 11 H 2.148948 1.095736 2.156566 2.770405 3.120039 12 C 1.511368 2.558784 3.909374 5.106310 5.288820 13 H 2.168711 2.777867 4.202817 5.211725 5.429636 14 H 2.170019 3.502876 4.704260 6.017707 6.263656 15 H 1.095364 2.149432 2.766249 4.181877 4.749561 16 H 1.094121 2.166415 2.783682 4.217687 4.454663 17 Br 3.879766 4.366324 5.172609 6.084649 6.742607 18 Cl 2.792144 3.346559 4.730432 5.696220 5.515732 6 7 8 9 10 6 H 0.000000 7 H 1.766186 0.000000 8 H 2.502396 2.515402 0.000000 9 H 2.497868 3.072674 1.752291 0.000000 10 H 3.783836 3.153361 3.055995 2.496831 0.000000 11 H 3.777674 2.591917 2.510472 3.057578 1.755442 12 C 6.025877 5.257570 4.155895 4.202359 2.824296 13 H 6.189887 5.135939 4.386530 4.733204 3.097539 14 H 6.869697 6.202006 4.801032 4.885350 3.837245 15 H 4.861572 4.389389 2.521142 3.103560 3.057278 16 H 4.890933 4.770590 3.076468 2.564871 2.524020 17 Br 6.824329 5.685913 4.710540 5.939747 5.208216 18 Cl 6.666384 5.966925 5.321464 4.823378 2.943359 11 12 13 14 15 11 H 0.000000 12 C 2.769582 0.000000 13 H 2.544346 1.084999 0.000000 14 H 3.747941 1.085933 1.773491 0.000000 15 H 2.485757 2.089740 2.507953 2.407094 0.000000 16 H 3.062496 2.144438 3.063181 2.512449 1.759598 17 Br 3.754180 3.640976 2.986771 3.725310 3.226367 18 Cl 3.710981 1.845546 2.378457 2.364379 3.722375 16 17 18 16 H 0.000000 17 Br 4.837135 0.000000 18 Cl 2.948968 5.330979 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9765726 0.5309802 0.3608107 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 517.1143346746 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 517.0878841060 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.110515 0.513336 0.929894 2 C 2 1.9255 1.100 1.994254 -0.173004 -0.108058 3 C 3 1.9255 1.100 2.855477 -1.281547 0.496738 4 C 4 1.9255 1.100 3.718421 -2.000695 -0.538568 5 H 5 1.4430 1.100 4.393703 -1.302027 -1.040344 6 H 6 1.4430 1.100 4.327955 -2.781444 -0.077693 7 H 7 1.4430 1.100 3.098038 -2.470823 -1.306609 8 H 8 1.4430 1.100 2.206070 -2.006784 0.999103 9 H 9 1.4430 1.100 3.496214 -0.853696 1.275576 10 H 10 1.4430 1.100 2.640665 0.566152 -0.591570 11 H 11 1.4430 1.100 1.358564 -0.593883 -0.895076 12 C 12 1.9255 1.100 0.183333 1.569367 0.373690 13 H 13 1.4430 1.100 -0.387237 1.208934 -0.475876 14 H 14 1.4430 1.100 -0.494050 1.960958 1.126723 15 H 15 1.4430 1.100 0.457449 -0.233944 1.393466 16 H 16 1.4430 1.100 1.722260 0.942393 1.729131 17 Br 17 2.0945 1.100 -2.278626 -1.071422 -0.097161 18 Cl 18 1.9735 1.100 1.100498 3.049374 -0.238216 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.18D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000316 0.000443 0.000181 Rot= 1.000000 -0.000040 -0.000032 0.000015 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8477283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1351 59. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 1131 1062. Error on total polarization charges = 0.03374 SCF Done: E(RB3LYP) = -3231.82319369 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65407171D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.29D-02 5.88D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.72D-03 9.89D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.54D-04 1.36D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 7.98D-07 1.15D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.66D-09 4.27D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.88D-12 1.53D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.51D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167709 0.000171358 0.000165898 2 6 0.000109564 0.000184547 0.000106369 3 6 -0.000038464 0.000002348 -0.000023193 4 6 0.000008781 0.000156237 -0.000096924 5 1 0.000008424 0.000014808 0.000013499 6 1 -0.000010916 0.000001730 -0.000019326 7 1 0.000006578 0.000035095 -0.000019245 8 1 -0.000010210 -0.000001897 -0.000021171 9 1 -0.000008588 -0.000018560 0.000007590 10 1 0.000017116 0.000013081 0.000019301 11 1 0.000008802 0.000031294 0.000003935 12 6 0.000185670 0.000224217 0.000230612 13 1 0.000001344 0.000017701 0.000033563 14 1 0.000033550 0.000030694 0.000023530 15 1 0.000012799 0.000015619 0.000014054 16 1 0.000017793 0.000009703 0.000013076 17 35 -0.001238531 -0.001007940 -0.000143363 18 17 0.000728578 0.000119965 -0.000308204 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238531 RMS 0.000255955 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: 119 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 10.97466 # 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 1.112839 0.515696 0.932154 2 6 0 1.995762 -0.170473 -0.106601 3 6 0 2.854981 -1.281509 0.496398 4 6 0 3.718538 -1.998553 -0.539858 5 1 0 4.395432 -1.299165 -1.038446 6 1 0 4.326404 -2.781514 -0.080542 7 1 0 3.098695 -2.465481 -1.310285 8 1 0 2.204181 -2.007465 0.995903 9 1 0 3.495160 -0.856462 1.277230 10 1 0 2.643558 0.568470 -0.588543 11 1 0 1.359780 -0.588917 -0.894682 12 6 0 0.185939 1.572426 0.376825 13 1 0 -0.387267 1.211533 -0.470825 14 1 0 -0.488940 1.966163 1.131007 15 1 0 0.459560 -0.231436 1.395743 16 1 0 1.725223 0.944030 1.731284 17 35 0 -2.281225 -1.073528 -0.097458 18 17 0 1.103935 3.049959 -0.239656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526235 0.000000 3 C 2.540647 1.528485 0.000000 4 C 3.908700 2.549028 1.527648 0.000000 5 H 4.237027 2.810818 2.174637 1.093580 0.000000 6 H 4.714250 3.500016 2.178982 1.092475 1.766268 7 H 4.226059 2.816448 2.173773 1.093519 1.765138 8 H 2.749806 2.152555 1.095471 2.156830 3.072757 9 H 2.770803 2.152618 1.095533 2.157795 2.523654 10 H 2.158334 1.094506 2.155045 2.783444 2.599911 11 H 2.149064 1.095737 2.156481 2.770688 3.120945 12 C 1.511361 2.558683 3.909351 5.106022 5.288560 13 H 2.168607 2.778745 4.202731 5.212202 5.431390 14 H 2.170044 3.502946 4.704456 6.017776 6.263065 15 H 1.095397 2.149575 2.765776 4.182127 4.749359 16 H 1.094118 2.166363 2.784657 4.217841 4.453464 17 Br 3.886567 4.371294 5.174604 6.086751 6.746415 18 Cl 2.792079 3.344285 4.729646 5.693307 5.512432 6 7 8 9 10 6 H 0.000000 7 H 1.766187 0.000000 8 H 2.502342 2.515638 0.000000 9 H 2.498067 3.072679 1.752307 0.000000 10 H 3.783178 3.151653 3.055971 2.497352 0.000000 11 H 3.777720 2.591919 2.509901 3.057552 1.755377 12 C 6.025731 5.256918 4.155982 4.202520 2.824846 13 H 6.189947 5.135859 4.385070 4.733449 3.100530 14 H 6.869922 6.202459 4.802174 4.884838 3.837048 15 H 4.861564 4.390738 2.521479 3.101543 3.057301 16 H 4.891680 4.770988 3.079206 2.565270 2.523090 17 Br 6.824827 5.687884 4.710260 5.941675 5.214480 18 Cl 6.664511 5.961996 5.321155 4.824834 2.941080 11 12 13 14 15 11 H 0.000000 12 C 2.768761 0.000000 13 H 2.544297 1.085044 0.000000 14 H 3.748281 1.085946 1.773604 0.000000 15 H 2.486812 2.089733 2.506662 2.408149 0.000000 16 H 3.062543 2.144490 3.063243 2.511495 1.759605 17 Br 3.758634 3.648687 2.991318 3.736459 3.232749 18 Cl 3.706202 1.845499 2.378431 2.364441 3.722540 16 17 18 16 H 0.000000 17 Br 4.844219 0.000000 18 Cl 2.950516 5.336916 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9768395 0.5297228 0.3603348 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 516.8607424249 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 516.8343106858 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.112839 0.515696 0.932154 2 C 2 1.9255 1.100 1.995762 -0.170473 -0.106601 3 C 3 1.9255 1.100 2.854981 -1.281509 0.496398 4 C 4 1.9255 1.100 3.718538 -1.998553 -0.539858 5 H 5 1.4430 1.100 4.395432 -1.299165 -1.038446 6 H 6 1.4430 1.100 4.326404 -2.781514 -0.080542 7 H 7 1.4430 1.100 3.098695 -2.465481 -1.310285 8 H 8 1.4430 1.100 2.204181 -2.007465 0.995903 9 H 9 1.4430 1.100 3.495160 -0.856462 1.277230 10 H 10 1.4430 1.100 2.643558 0.568470 -0.588543 11 H 11 1.4430 1.100 1.359780 -0.588917 -0.894682 12 C 12 1.9255 1.100 0.185939 1.572426 0.376825 13 H 13 1.4430 1.100 -0.387267 1.211533 -0.470825 14 H 14 1.4430 1.100 -0.488940 1.966163 1.131007 15 H 15 1.4430 1.100 0.459560 -0.231436 1.395743 16 H 16 1.4430 1.100 1.725223 0.944030 1.731284 17 Br 17 2.0945 1.100 -2.281225 -1.073528 -0.097458 18 Cl 18 1.9735 1.100 1.103935 3.049959 -0.239656 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.18D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000322 0.000442 0.000179 Rot= 1.000000 -0.000038 -0.000033 0.000016 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8517675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1005 202. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 947 219. Error on total polarization charges = 0.03374 SCF Done: E(RB3LYP) = -3231.82322045 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65362630D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.28D-02 5.83D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.72D-03 9.91D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.54D-04 1.38D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 7.92D-07 1.12D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.63D-09 4.33D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.83D-12 1.52D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.45D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163627 0.000165250 0.000156947 2 6 0.000106335 0.000174765 0.000100442 3 6 -0.000033607 0.000003379 -0.000022078 4 6 0.000009826 0.000147068 -0.000091378 5 1 0.000008016 0.000013728 0.000012695 6 1 -0.000010229 0.000001713 -0.000018306 7 1 0.000006351 0.000033146 -0.000017916 8 1 -0.000009362 -0.000001504 -0.000019917 9 1 -0.000007860 -0.000017431 0.000006940 10 1 0.000016364 0.000012224 0.000017991 11 1 0.000008265 0.000029511 0.000003920 12 6 0.000180291 0.000214546 0.000217203 13 1 0.000001862 0.000017039 0.000031683 14 1 0.000032086 0.000029136 0.000021996 15 1 0.000012550 0.000015225 0.000013609 16 1 0.000017395 0.000009566 0.000012164 17 35 -0.001200207 -0.000968068 -0.000134886 18 17 0.000698295 0.000120707 -0.000291107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200207 RMS 0.000246476 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: 120 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 11.06688 # 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 1.115205 0.518072 0.934385 2 6 0 1.997285 -0.167973 -0.105167 3 6 0 2.854532 -1.281452 0.496061 4 6 0 3.718673 -1.996452 -0.541126 5 1 0 4.397149 -1.296384 -1.036593 6 1 0 4.324894 -2.781584 -0.083349 7 1 0 3.099352 -2.460228 -1.313875 8 1 0 2.202368 -2.008092 0.992771 9 1 0 3.494175 -0.859163 1.278827 10 1 0 2.646438 0.570732 -0.585607 11 1 0 1.360987 -0.584032 -0.894255 12 6 0 0.188580 1.575483 0.379906 13 1 0 -0.387203 1.214138 -0.465860 14 1 0 -0.483844 1.971320 1.135200 15 1 0 0.461726 -0.228888 1.398047 16 1 0 1.728250 0.945717 1.733373 17 35 0 -2.283853 -1.075638 -0.097749 18 17 0 1.107372 3.050575 -0.241074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526234 0.000000 3 C 2.540802 1.528458 0.000000 4 C 3.908709 2.548837 1.527652 0.000000 5 H 4.236527 2.810732 2.174608 1.093579 0.000000 6 H 4.714405 3.499886 2.179008 1.092473 1.766272 7 H 4.226320 2.816018 2.173779 1.093520 1.765134 8 H 2.750789 2.152572 1.095466 2.156885 3.072770 9 H 2.770363 2.152640 1.095533 2.157789 2.523429 10 H 2.158199 1.094489 2.154970 2.782463 2.598942 11 H 2.149178 1.095737 2.156398 2.770976 3.121856 12 C 1.511357 2.558584 3.909332 5.105740 5.288303 13 H 2.168507 2.779589 4.202631 5.212654 5.433091 14 H 2.170072 3.503011 4.704655 6.017842 6.262481 15 H 1.095430 2.149722 2.765319 4.182388 4.749166 16 H 1.094114 2.166313 2.785630 4.217995 4.452275 17 Br 3.893432 4.376306 5.176676 6.088907 6.750256 18 Cl 2.792013 3.342075 4.728890 5.690466 5.509222 6 7 8 9 10 6 H 0.000000 7 H 1.766187 0.000000 8 H 2.502287 2.515874 0.000000 9 H 2.498264 3.072685 1.752322 0.000000 10 H 3.782526 3.149956 3.055947 2.497873 0.000000 11 H 3.777770 2.591930 2.509330 3.057527 1.755314 12 C 6.025590 5.256277 4.156075 4.202680 2.825386 13 H 6.189989 5.135772 4.383634 4.733667 3.103431 14 H 6.870147 6.202892 4.803305 4.884351 3.836859 15 H 4.861569 4.392091 2.521835 3.099549 3.057325 16 H 4.892424 4.771383 3.081926 2.565676 2.522172 17 Br 6.825393 5.689898 4.710083 5.943688 5.220757 18 Cl 6.662687 5.957166 5.320855 4.826279 2.938885 11 12 13 14 15 11 H 0.000000 12 C 2.767947 0.000000 13 H 2.544230 1.085089 0.000000 14 H 3.748588 1.085960 1.773713 0.000000 15 H 2.487860 2.089731 2.505425 2.409171 0.000000 16 H 3.062587 2.144542 3.063301 2.510584 1.759608 17 Br 3.763105 3.656436 2.995974 3.747553 3.239228 18 Cl 3.701531 1.845451 2.378399 2.364506 3.722694 16 17 18 16 H 0.000000 17 Br 4.851376 0.000000 18 Cl 2.952009 5.342900 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9770945 0.5284588 0.3598520 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 516.6046958494 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 516.5782831138 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.115205 0.518072 0.934385 2 C 2 1.9255 1.100 1.997285 -0.167973 -0.105167 3 C 3 1.9255 1.100 2.854532 -1.281452 0.496061 4 C 4 1.9255 1.100 3.718673 -1.996452 -0.541126 5 H 5 1.4430 1.100 4.397149 -1.296384 -1.036593 6 H 6 1.4430 1.100 4.324894 -2.781584 -0.083349 7 H 7 1.4430 1.100 3.099352 -2.460228 -1.313875 8 H 8 1.4430 1.100 2.202368 -2.008092 0.992771 9 H 9 1.4430 1.100 3.494175 -0.859163 1.278827 10 H 10 1.4430 1.100 2.646438 0.570732 -0.585607 11 H 11 1.4430 1.100 1.360987 -0.584032 -0.894255 12 C 12 1.9255 1.100 0.188580 1.575483 0.379906 13 H 13 1.4430 1.100 -0.387203 1.214138 -0.465860 14 H 14 1.4430 1.100 -0.483844 1.971320 1.135200 15 H 15 1.4430 1.100 0.461726 -0.228888 1.398047 16 H 16 1.4430 1.100 1.728250 0.945717 1.733373 17 Br 17 2.0945 1.100 -2.283853 -1.075638 -0.097749 18 Cl 18 1.9735 1.100 1.107372 3.050575 -0.241074 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.18D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000328 0.000442 0.000177 Rot= 1.000000 -0.000035 -0.000033 0.000017 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8558163. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 974 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 427. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 851 412. Error on total polarization charges = 0.03374 SCF Done: E(RB3LYP) = -3231.82324609 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65313287D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.28D-02 5.77D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.72D-03 9.92D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.55D-04 1.39D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 7.87D-07 1.14D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.61D-09 4.30D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.79D-12 1.51D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.39D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159616 0.000159490 0.000148514 2 6 0.000102684 0.000165239 0.000094836 3 6 -0.000028855 0.000004667 -0.000020784 4 6 0.000010593 0.000138152 -0.000085839 5 1 0.000007611 0.000012689 0.000011893 6 1 -0.000009576 0.000001688 -0.000017287 7 1 0.000006080 0.000031226 -0.000016618 8 1 -0.000008532 -0.000001116 -0.000018634 9 1 -0.000007118 -0.000016278 0.000006323 10 1 0.000015597 0.000011411 0.000016697 11 1 0.000007707 0.000027773 0.000003931 12 6 0.000174852 0.000205097 0.000204440 13 1 0.000002334 0.000016388 0.000029899 14 1 0.000030701 0.000027673 0.000020549 15 1 0.000012294 0.000014801 0.000013166 16 1 0.000017015 0.000009460 0.000011290 17 35 -0.001161566 -0.000930235 -0.000128110 18 17 0.000668562 0.000121874 -0.000274266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161566 RMS 0.000237222 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: 121 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 11.15911 # 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 1.117615 0.520466 0.936589 2 6 0 1.998818 -0.165507 -0.103755 3 6 0 2.854134 -1.281374 0.495730 4 6 0 3.718822 -1.994393 -0.542369 5 1 0 4.398852 -1.293685 -1.034790 6 1 0 4.323425 -2.781651 -0.086109 7 1 0 3.100001 -2.455071 -1.317369 8 1 0 2.200637 -2.008660 0.989722 9 1 0 3.493265 -0.861784 1.280363 10 1 0 2.649293 0.572935 -0.582772 11 1 0 1.362172 -0.579238 -0.893787 12 6 0 0.191255 1.578538 0.382936 13 1 0 -0.387048 1.216750 -0.460977 14 1 0 -0.478759 1.976434 1.139307 15 1 0 0.463948 -0.226296 1.400381 16 1 0 1.731342 0.947457 1.735398 17 35 0 -2.286508 -1.077757 -0.098038 18 17 0 1.110808 3.051223 -0.242470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526235 0.000000 3 C 2.540961 1.528432 0.000000 4 C 3.908722 2.548651 1.527655 0.000000 5 H 4.236035 2.810654 2.174579 1.093577 0.000000 6 H 4.714563 3.499760 2.179033 1.092471 1.766275 7 H 4.226583 2.815594 2.173785 1.093521 1.765130 8 H 2.751770 2.152588 1.095460 2.156941 3.072782 9 H 2.769929 2.152662 1.095534 2.157784 2.523204 10 H 2.158066 1.094473 2.154898 2.781492 2.597989 11 H 2.149287 1.095739 2.156316 2.771273 3.122777 12 C 1.511355 2.558485 3.909315 5.105464 5.288051 13 H 2.168413 2.780396 4.202520 5.213083 5.434739 14 H 2.170103 3.503070 4.704857 6.017905 6.261905 15 H 1.095462 2.149871 2.764882 4.182661 4.748983 16 H 1.094110 2.166267 2.786597 4.218149 4.451097 17 Br 3.900362 4.381353 5.178824 6.091112 6.754122 18 Cl 2.791946 3.339933 4.728162 5.687699 5.506108 6 7 8 9 10 6 H 0.000000 7 H 1.766188 0.000000 8 H 2.502230 2.516110 0.000000 9 H 2.498460 3.072692 1.752337 0.000000 10 H 3.781883 3.148268 3.055922 2.498395 0.000000 11 H 3.777827 2.591953 2.508760 3.057502 1.755253 12 C 6.025453 5.255649 4.156176 4.202835 2.825912 13 H 6.190015 5.135678 4.382227 4.733857 3.106235 14 H 6.870370 6.203307 4.804426 4.883887 3.836675 15 H 4.861589 4.393447 2.522211 3.097581 3.057351 16 H 4.893161 4.771772 3.084622 2.566083 2.521272 17 Br 6.826024 5.691945 4.710019 5.945790 5.227033 18 Cl 6.660914 5.952443 5.320568 4.827706 2.936776 11 12 13 14 15 11 H 0.000000 12 C 2.767141 0.000000 13 H 2.544145 1.085133 0.000000 14 H 3.748861 1.085972 1.773820 0.000000 15 H 2.488892 2.089733 2.504242 2.410161 0.000000 16 H 3.062629 2.144594 3.063357 2.509714 1.759608 17 Br 3.767573 3.664225 3.000739 3.758598 3.245806 18 Cl 3.696978 1.845403 2.378363 2.364573 3.722838 16 17 18 16 H 0.000000 17 Br 4.858610 0.000000 18 Cl 2.953448 5.348934 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9773366 0.5271887 0.3593624 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 516.3461931690 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 516.3197996098 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.117615 0.520466 0.936589 2 C 2 1.9255 1.100 1.998818 -0.165507 -0.103755 3 C 3 1.9255 1.100 2.854134 -1.281374 0.495730 4 C 4 1.9255 1.100 3.718822 -1.994393 -0.542369 5 H 5 1.4430 1.100 4.398852 -1.293685 -1.034790 6 H 6 1.4430 1.100 4.323425 -2.781651 -0.086109 7 H 7 1.4430 1.100 3.100001 -2.455071 -1.317369 8 H 8 1.4430 1.100 2.200637 -2.008660 0.989722 9 H 9 1.4430 1.100 3.493265 -0.861784 1.280363 10 H 10 1.4430 1.100 2.649293 0.572935 -0.582772 11 H 11 1.4430 1.100 1.362172 -0.579238 -0.893787 12 C 12 1.9255 1.100 0.191255 1.578538 0.382936 13 H 13 1.4430 1.100 -0.387048 1.216750 -0.460977 14 H 14 1.4430 1.100 -0.478759 1.976434 1.139307 15 H 15 1.4430 1.100 0.463948 -0.226296 1.400381 16 H 16 1.4430 1.100 1.731342 0.947457 1.735398 17 Br 17 2.0945 1.100 -2.286508 -1.077757 -0.098038 18 Cl 18 1.9735 1.100 1.110808 3.051223 -0.242470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.18D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000334 0.000441 0.000176 Rot= 1.000000 -0.000033 -0.000034 0.000017 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8568300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 969 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 910 637. Error on total polarization charges = 0.03375 SCF Done: E(RB3LYP) = -3231.82327063 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65259781D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.27D-02 5.72D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.71D-03 9.94D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.55D-04 1.41D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 7.83D-07 1.16D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.60D-09 4.22D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.75D-12 1.50D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.33D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155371 0.000153823 0.000140513 2 6 0.000098652 0.000155896 0.000089435 3 6 -0.000024340 0.000006131 -0.000019343 4 6 0.000011044 0.000129530 -0.000080337 5 1 0.000007191 0.000011699 0.000011083 6 1 -0.000008948 0.000001670 -0.000016269 7 1 0.000005767 0.000029329 -0.000015350 8 1 -0.000007715 -0.000000752 -0.000017318 9 1 -0.000006374 -0.000015086 0.000005733 10 1 0.000014773 0.000010619 0.000015394 11 1 0.000007095 0.000026043 0.000003967 12 6 0.000169270 0.000195957 0.000192386 13 1 0.000002736 0.000015767 0.000028214 14 1 0.000029409 0.000026318 0.000019191 15 1 0.000011978 0.000014289 0.000012661 16 1 0.000016626 0.000009342 0.000010453 17 35 -0.001121859 -0.000893682 -0.000122709 18 17 0.000639321 0.000123107 -0.000257705 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121859 RMS 0.000228048 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: 122 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 11.25134 # 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 1.120065 0.522878 0.938769 2 6 0 2.000354 -0.163076 -0.102364 3 6 0 2.853787 -1.281267 0.495407 4 6 0 3.718983 -1.992376 -0.543584 5 1 0 4.400531 -1.291071 -1.033043 6 1 0 4.321996 -2.781711 -0.088818 7 1 0 3.100636 -2.450018 -1.320759 8 1 0 2.198995 -2.009161 0.986770 9 1 0 3.492437 -0.864311 1.281835 10 1 0 2.652110 0.575076 -0.580047 11 1 0 1.363323 -0.574544 -0.893271 12 6 0 0.193962 1.581594 0.385920 13 1 0 -0.386810 1.219375 -0.456167 14 1 0 -0.473680 1.981512 1.143337 15 1 0 0.466219 -0.223662 1.402742 16 1 0 1.734497 0.949246 1.737361 17 35 0 -2.289188 -1.079884 -0.098328 18 17 0 1.114245 3.051907 -0.243841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526237 0.000000 3 C 2.541122 1.528408 0.000000 4 C 3.908740 2.548470 1.527660 0.000000 5 H 4.235553 2.810585 2.174551 1.093575 0.000000 6 H 4.714723 3.499637 2.179057 1.092469 1.766278 7 H 4.226848 2.815176 2.173793 1.093522 1.765126 8 H 2.752747 2.152604 1.095454 2.156996 3.072794 9 H 2.769501 2.152684 1.095534 2.157778 2.522978 10 H 2.157936 1.094456 2.154828 2.780532 2.597053 11 H 2.149390 1.095741 2.156239 2.771581 3.123713 12 C 1.511353 2.558387 3.909300 5.105195 5.287805 13 H 2.168323 2.781169 4.202401 5.213495 5.436337 14 H 2.170135 3.503123 4.705059 6.017966 6.261339 15 H 1.095494 2.150020 2.764464 4.182943 4.748813 16 H 1.094106 2.166225 2.787552 4.218298 4.449932 17 Br 3.907354 4.386425 5.181048 6.093358 6.758005 18 Cl 2.791880 3.337862 4.727462 5.685007 5.503088 6 7 8 9 10 6 H 0.000000 7 H 1.766188 0.000000 8 H 2.502170 2.516347 0.000000 9 H 2.498656 3.072698 1.752352 0.000000 10 H 3.781250 3.146590 3.055898 2.498917 0.000000 11 H 3.777893 2.591989 2.508192 3.057479 1.755194 12 C 6.025320 5.255036 4.156285 4.202982 2.826422 13 H 6.190032 5.135586 4.380856 4.734021 3.108939 14 H 6.870590 6.203706 4.805536 4.883439 3.836493 15 H 4.861623 4.394801 2.522608 3.095649 3.057377 16 H 4.893886 4.772152 3.087284 2.566485 2.520396 17 Br 6.826717 5.694015 4.710072 5.947984 5.233294 18 Cl 6.659190 5.947831 5.320292 4.829104 2.934750 11 12 13 14 15 11 H 0.000000 12 C 2.766345 0.000000 13 H 2.544047 1.085177 0.000000 14 H 3.749103 1.085984 1.773926 0.000000 15 H 2.489898 2.089737 2.503110 2.411119 0.000000 16 H 3.062667 2.144646 3.063410 2.508881 1.759606 17 Br 3.772020 3.672056 3.005608 3.769608 3.252476 18 Cl 3.692554 1.845357 2.378324 2.364639 3.722973 16 17 18 16 H 0.000000 17 Br 4.865919 0.000000 18 Cl 2.954836 5.355019 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9775653 0.5259131 0.3588663 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 516.0853216006 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 516.0589473831 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.120065 0.522878 0.938769 2 C 2 1.9255 1.100 2.000354 -0.163076 -0.102364 3 C 3 1.9255 1.100 2.853787 -1.281267 0.495407 4 C 4 1.9255 1.100 3.718983 -1.992376 -0.543584 5 H 5 1.4430 1.100 4.400531 -1.291071 -1.033043 6 H 6 1.4430 1.100 4.321996 -2.781711 -0.088818 7 H 7 1.4430 1.100 3.100636 -2.450018 -1.320759 8 H 8 1.4430 1.100 2.198995 -2.009161 0.986770 9 H 9 1.4430 1.100 3.492437 -0.864311 1.281835 10 H 10 1.4430 1.100 2.652110 0.575076 -0.580047 11 H 11 1.4430 1.100 1.363323 -0.574544 -0.893271 12 C 12 1.9255 1.100 0.193962 1.581594 0.385920 13 H 13 1.4430 1.100 -0.386810 1.219375 -0.456167 14 H 14 1.4430 1.100 -0.473680 1.981512 1.143337 15 H 15 1.4430 1.100 0.466219 -0.223662 1.402742 16 H 16 1.4430 1.100 1.734497 0.949246 1.737361 17 Br 17 2.0945 1.100 -2.289188 -1.079884 -0.098328 18 Cl 18 1.9735 1.100 1.114245 3.051907 -0.243841 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.18D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000339 0.000440 0.000174 Rot= 1.000000 -0.000031 -0.000033 0.000018 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8578443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 995 246. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 983 336. Error on total polarization charges = 0.03375 SCF Done: E(RB3LYP) = -3231.82329409 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65202857D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.26D-02 5.66D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.71D-03 9.95D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.55D-04 1.42D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 7.79D-07 1.18D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.59D-09 4.09D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.73D-12 1.49D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.28D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150663 0.000147984 0.000132758 2 6 0.000094183 0.000146735 0.000084150 3 6 -0.000020102 0.000007751 -0.000017833 4 6 0.000011185 0.000121203 -0.000074913 5 1 0.000006753 0.000010760 0.000010261 6 1 -0.000008337 0.000001663 -0.000015254 7 1 0.000005414 0.000027448 -0.000014111 8 1 -0.000006924 -0.000000395 -0.000015983 9 1 -0.000005639 -0.000013872 0.000005167 10 1 0.000013909 0.000009863 0.000014104 11 1 0.000006473 0.000024341 0.000004003 12 6 0.000163479 0.000187151 0.000181069 13 1 0.000003027 0.000015166 0.000026644 14 1 0.000028229 0.000025077 0.000017936 15 1 0.000011611 0.000013744 0.000012078 16 1 0.000016196 0.000009168 0.000009665 17 35 -0.001080753 -0.000857884 -0.000118287 18 17 0.000610635 0.000124098 -0.000241455 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080753 RMS 0.000218872 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: 123 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 11.34357 # 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 1.122547 0.525303 0.940922 2 6 0 2.001885 -0.160681 -0.100998 3 6 0 2.853490 -1.281128 0.495095 4 6 0 3.719152 -1.990401 -0.544770 5 1 0 4.402180 -1.288541 -1.031359 6 1 0 4.320610 -2.781760 -0.091468 7 1 0 3.101250 -2.445077 -1.324038 8 1 0 2.197447 -2.009591 0.983925 9 1 0 3.491693 -0.866731 1.283238 10 1 0 2.654878 0.577157 -0.577438 11 1 0 1.364432 -0.569957 -0.892706 12 6 0 0.196699 1.584655 0.388864 13 1 0 -0.386504 1.222021 -0.451418 14 1 0 -0.468597 1.986566 1.147306 15 1 0 0.468528 -0.220992 1.405120 16 1 0 1.737709 0.951072 1.739267 17 35 0 -2.291889 -1.082023 -0.098621 18 17 0 1.117683 3.052628 -0.245187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526240 0.000000 3 C 2.541283 1.528384 0.000000 4 C 3.908761 2.548296 1.527664 0.000000 5 H 4.235083 2.810527 2.174524 1.093573 0.000000 6 H 4.714882 3.499519 2.179081 1.092466 1.766281 7 H 4.227112 2.814764 2.173800 1.093523 1.765122 8 H 2.753716 2.152620 1.095449 2.157050 3.072805 9 H 2.769078 2.152706 1.095535 2.157773 2.522750 10 H 2.157810 1.094441 2.154761 2.779586 2.596140 11 H 2.149487 1.095744 2.156166 2.771900 3.124661 12 C 1.511353 2.558292 3.909288 5.104936 5.287567 13 H 2.168239 2.781917 4.202286 5.213903 5.437900 14 H 2.170166 3.503172 4.705259 6.018025 6.260781 15 H 1.095526 2.150165 2.764069 4.183233 4.748654 16 H 1.094101 2.166186 2.788485 4.218436 4.448780 17 Br 3.914399 4.391511 5.183346 6.095640 6.761895 18 Cl 2.791818 3.335860 4.726783 5.682388 5.500158 6 7 8 9 10 6 H 0.000000 7 H 1.766189 0.000000 8 H 2.502107 2.516586 0.000000 9 H 2.498851 3.072704 1.752367 0.000000 10 H 3.780628 3.144926 3.055874 2.499437 0.000000 11 H 3.777969 2.592038 2.507630 3.057458 1.755140 12 C 6.025192 5.254445 4.156404 4.203116 2.826912 13 H 6.190052 5.135514 4.379536 4.734166 3.111549 14 H 6.870807 6.204096 4.806637 4.882999 3.836309 15 H 4.861671 4.396144 2.523025 3.093762 3.057401 16 H 4.894589 4.772516 3.089891 2.566872 2.519550 17 Br 6.827467 5.696096 4.710248 5.950270 5.239527 18 Cl 6.657511 5.943334 5.320025 4.830464 2.932800 11 12 13 14 15 11 H 0.000000 12 C 2.765569 0.000000 13 H 2.543952 1.085221 0.000000 14 H 3.749326 1.085995 1.774031 0.000000 15 H 2.490868 2.089743 2.502019 2.412049 0.000000 16 H 3.062702 2.144697 3.063461 2.508077 1.759604 17 Br 3.776435 3.679930 3.010577 3.780603 3.259220 18 Cl 3.688263 1.845312 2.378284 2.364701 3.723103 16 17 18 16 H 0.000000 17 Br 4.873291 0.000000 18 Cl 2.956184 5.361157 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9777810 0.5246329 0.3583641 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 515.8222574588 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 515.7959027354 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.122547 0.525303 0.940922 2 C 2 1.9255 1.100 2.001885 -0.160681 -0.100998 3 C 3 1.9255 1.100 2.853490 -1.281128 0.495095 4 C 4 1.9255 1.100 3.719152 -1.990401 -0.544770 5 H 5 1.4430 1.100 4.402180 -1.288541 -1.031359 6 H 6 1.4430 1.100 4.320610 -2.781760 -0.091468 7 H 7 1.4430 1.100 3.101250 -2.445077 -1.324038 8 H 8 1.4430 1.100 2.197447 -2.009591 0.983925 9 H 9 1.4430 1.100 3.491693 -0.866731 1.283238 10 H 10 1.4430 1.100 2.654878 0.577157 -0.577438 11 H 11 1.4430 1.100 1.364432 -0.569957 -0.892706 12 C 12 1.9255 1.100 0.196699 1.584655 0.388864 13 H 13 1.4430 1.100 -0.386504 1.222021 -0.451418 14 H 14 1.4430 1.100 -0.468597 1.986566 1.147306 15 H 15 1.4430 1.100 0.468528 -0.220992 1.405120 16 H 16 1.4430 1.100 1.737709 0.951072 1.739267 17 Br 17 2.0945 1.100 -2.291889 -1.082023 -0.098621 18 Cl 18 1.9735 1.100 1.117683 3.052628 -0.245187 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.18D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000343 0.000440 0.000173 Rot= 1.000000 -0.000029 -0.000033 0.000018 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8608908. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1527. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1016 208. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 76. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 955 221. Error on total polarization charges = 0.03375 SCF Done: E(RB3LYP) = -3231.82331647 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65143147D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.26D-02 5.61D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.71D-03 9.96D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.56D-04 1.43D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 7.77D-07 1.19D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.58D-09 3.92D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.70D-12 1.48D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.22D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145264 0.000141719 0.000125054 2 6 0.000089295 0.000137779 0.000078852 3 6 -0.000016208 0.000009494 -0.000016350 4 6 0.000011028 0.000113167 -0.000069612 5 1 0.000006295 0.000009876 0.000009424 6 1 -0.000007739 0.000001670 -0.000014241 7 1 0.000005027 0.000025579 -0.000012909 8 1 -0.000006165 -0.000000055 -0.000014649 9 1 -0.000004926 -0.000012641 0.000004624 10 1 0.000013013 0.000009149 0.000012846 11 1 0.000005752 0.000022601 0.000004047 12 6 0.000157410 0.000178719 0.000170528 13 1 0.000003229 0.000014629 0.000025203 14 1 0.000027197 0.000023966 0.000016798 15 1 0.000011439 0.000013589 0.000011708 16 1 0.000015695 0.000008900 0.000008930 17 35 -0.001038225 -0.000822674 -0.000114669 18 17 0.000582619 0.000124533 -0.000225585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038225 RMS 0.000209672 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: 124 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 11.43580 # 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 1.125060 0.527746 0.943052 2 6 0 2.003396 -0.158330 -0.099659 3 6 0 2.853244 -1.280950 0.494794 4 6 0 3.719325 -1.988467 -0.545925 5 1 0 4.403787 -1.286098 -1.029749 6 1 0 4.319269 -2.781790 -0.094056 7 1 0 3.101835 -2.440258 -1.327197 8 1 0 2.196001 -2.009945 0.981203 9 1 0 3.491036 -0.869027 1.284565 10 1 0 2.657572 0.579169 -0.574964 11 1 0 1.365472 -0.565494 -0.892080 12 6 0 0.199464 1.587727 0.391778 13 1 0 -0.386147 1.224697 -0.446712 14 1 0 -0.463495 1.991611 1.151232 15 1 0 0.470877 -0.218273 1.407535 16 1 0 1.740986 0.952940 1.741107 17 35 0 -2.294609 -1.084173 -0.098919 18 17 0 1.121125 3.053385 -0.246507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526244 0.000000 3 C 2.541444 1.528363 0.000000 4 C 3.908784 2.548130 1.527669 0.000000 5 H 4.234622 2.810481 2.174498 1.093571 0.000000 6 H 4.715039 3.499405 2.179104 1.092464 1.766284 7 H 4.227377 2.814359 2.173809 1.093524 1.765118 8 H 2.754677 2.152635 1.095443 2.157104 3.072817 9 H 2.768654 2.152727 1.095535 2.157766 2.522521 10 H 2.157687 1.094425 2.154696 2.778655 2.595249 11 H 2.149577 1.095748 2.156099 2.772237 3.125633 12 C 1.511353 2.558202 3.909280 5.104691 5.287338 13 H 2.168163 2.782647 4.202184 5.214323 5.439438 14 H 2.170195 3.503216 4.705457 6.018085 6.260231 15 H 1.095556 2.150312 2.763702 4.183539 4.748514 16 H 1.094097 2.166148 2.789387 4.218556 4.447634 17 Br 3.921495 4.396594 5.185711 6.097947 6.765776 18 Cl 2.791759 3.333928 4.726121 5.679838 5.497313 6 7 8 9 10 6 H 0.000000 7 H 1.766189 0.000000 8 H 2.502038 2.516826 0.000000 9 H 2.499045 3.072710 1.752381 0.000000 10 H 3.780020 3.143273 3.055850 2.499956 0.000000 11 H 3.778058 2.592108 2.507071 3.057440 1.755090 12 C 6.025073 5.253884 4.156539 4.203231 2.827379 13 H 6.190092 5.135481 4.378280 4.734294 3.114061 14 H 6.871021 6.204487 4.807731 4.882555 3.836118 15 H 4.861739 4.397490 2.523469 3.091918 3.057425 16 H 4.895260 4.772860 3.092439 2.567230 2.518734 17 Br 6.828272 5.698178 4.710551 5.952646 5.245705 18 Cl 6.655871 5.938958 5.319768 4.831766 2.930920 11 12 13 14 15 11 H 0.000000 12 C 2.764820 0.000000 13 H 2.543876 1.085264 0.000000 14 H 3.749538 1.086005 1.774138 0.000000 15 H 2.491805 2.089751 2.500977 2.412950 0.000000 16 H 3.062732 2.144745 3.063511 2.507294 1.759598 17 Br 3.780783 3.687849 3.015637 3.791610 3.266053 18 Cl 3.684122 1.845270 2.378245 2.364753 3.723227 16 17 18 16 H 0.000000 17 Br 4.880733 0.000000 18 Cl 2.957482 5.367346 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9779840 0.5233491 0.3578565 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 515.5572302663 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 515.5308951809 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.125060 0.527746 0.943052 2 C 2 1.9255 1.100 2.003396 -0.158330 -0.099659 3 C 3 1.9255 1.100 2.853244 -1.280950 0.494794 4 C 4 1.9255 1.100 3.719325 -1.988467 -0.545925 5 H 5 1.4430 1.100 4.403787 -1.286098 -1.029749 6 H 6 1.4430 1.100 4.319269 -2.781790 -0.094056 7 H 7 1.4430 1.100 3.101835 -2.440258 -1.327197 8 H 8 1.4430 1.100 2.196001 -2.009945 0.981203 9 H 9 1.4430 1.100 3.491036 -0.869027 1.284565 10 H 10 1.4430 1.100 2.657572 0.579169 -0.574964 11 H 11 1.4430 1.100 1.365472 -0.565494 -0.892080 12 C 12 1.9255 1.100 0.199464 1.587727 0.391778 13 H 13 1.4430 1.100 -0.386147 1.224697 -0.446712 14 H 14 1.4430 1.100 -0.463495 1.991611 1.151232 15 H 15 1.4430 1.100 0.470877 -0.218273 1.407535 16 H 16 1.4430 1.100 1.740986 0.952940 1.741107 17 Br 17 2.0945 1.100 -2.294609 -1.084173 -0.098919 18 Cl 18 1.9735 1.100 1.121125 3.053385 -0.246507 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.18D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000347 0.000440 0.000172 Rot= 1.000000 -0.000027 -0.000032 0.000018 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8608908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1013 204. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 836 240. Error on total polarization charges = 0.03376 SCF Done: E(RB3LYP) = -3231.82333780 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65080623D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.25D-02 5.55D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.71D-03 9.98D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.56D-04 1.44D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 7.75D-07 1.20D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.58D-09 3.72D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.68D-12 1.47D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.16D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140017 0.000135946 0.000117922 2 6 0.000083524 0.000128707 0.000073611 3 6 -0.000012722 0.000011314 -0.000014895 4 6 0.000010512 0.000105461 -0.000064488 5 1 0.000005808 0.000009056 0.000008565 6 1 -0.000007151 0.000001693 -0.000013234 7 1 0.000004597 0.000023717 -0.000011746 8 1 -0.000005427 0.000000253 -0.000013296 9 1 -0.000004230 -0.000011376 0.000004092 10 1 0.000012021 0.000008426 0.000011526 11 1 0.000004992 0.000020859 0.000004130 12 6 0.000151270 0.000170874 0.000161061 13 1 0.000003275 0.000014141 0.000023921 14 1 0.000025932 0.000022683 0.000015721 15 1 0.000011037 0.000013112 0.000011288 16 1 0.000015257 0.000008665 0.000008177 17 35 -0.000994081 -0.000787973 -0.000111841 18 17 0.000555371 0.000124440 -0.000210514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994081 RMS 0.000200466 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: 125 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 11.52802 # 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 1.127601 0.530207 0.945163 2 6 0 2.004874 -0.156025 -0.098347 3 6 0 2.853045 -1.280729 0.494507 4 6 0 3.719493 -1.986575 -0.547048 5 1 0 4.405338 -1.283737 -1.028224 6 1 0 4.317973 -2.781793 -0.096577 7 1 0 3.102380 -2.435573 -1.330227 8 1 0 2.194662 -2.010217 0.978618 9 1 0 3.490469 -0.871180 1.285808 10 1 0 2.660169 0.581107 -0.572644 11 1 0 1.366419 -0.561172 -0.891382 12 6 0 0.202254 1.590814 0.394673 13 1 0 -0.385746 1.227408 -0.442037 14 1 0 -0.458377 1.996651 1.155127 15 1 0 0.473264 -0.215502 1.409995 16 1 0 1.744334 0.954851 1.742881 17 35 0 -2.297342 -1.086338 -0.099226 18 17 0 1.124573 3.054177 -0.247800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526248 0.000000 3 C 2.541602 1.528342 0.000000 4 C 3.908809 2.547973 1.527674 0.000000 5 H 4.234172 2.810451 2.174473 1.093569 0.000000 6 H 4.715193 3.499298 2.179125 1.092462 1.766287 7 H 4.227648 2.813963 2.173818 1.093525 1.765115 8 H 2.755630 2.152650 1.095437 2.157157 3.072828 9 H 2.768225 2.152748 1.095535 2.157758 2.522287 10 H 2.157567 1.094410 2.154635 2.777736 2.594381 11 H 2.149660 1.095753 2.156040 2.772597 3.126636 12 C 1.511355 2.558115 3.909274 5.104461 5.287116 13 H 2.168094 2.783357 4.202099 5.214758 5.440952 14 H 2.170224 3.503258 4.705652 6.018147 6.259688 15 H 1.095586 2.150456 2.763365 4.183864 4.748393 16 H 1.094092 2.166113 2.790251 4.218651 4.446487 17 Br 3.928638 4.401652 5.188139 6.100268 6.769632 18 Cl 2.791701 3.332066 4.725468 5.677353 5.494541 6 7 8 9 10 6 H 0.000000 7 H 1.766190 0.000000 8 H 2.501964 2.517070 0.000000 9 H 2.499239 3.072715 1.752394 0.000000 10 H 3.779425 3.141631 3.055826 2.500477 0.000000 11 H 3.778166 2.592204 2.506514 3.057425 1.755045 12 C 6.024962 5.253361 4.156694 4.203319 2.827818 13 H 6.190154 5.135498 4.377098 4.734402 3.116466 14 H 6.871231 6.204884 4.808822 4.882102 3.835921 15 H 4.861830 4.398839 2.523945 3.090123 3.057449 16 H 4.895890 4.773181 3.094919 2.567546 2.517955 17 Br 6.829126 5.700245 4.710987 5.955112 5.251800 18 Cl 6.654263 5.934705 5.319519 4.832996 2.929104 11 12 13 14 15 11 H 0.000000 12 C 2.764103 0.000000 13 H 2.543819 1.085307 0.000000 14 H 3.749739 1.086014 1.774244 0.000000 15 H 2.492699 2.089761 2.499982 2.413822 0.000000 16 H 3.062758 2.144790 3.063559 2.506539 1.759590 17 Br 3.785030 3.695816 3.020784 3.802632 3.272974 18 Cl 3.680141 1.845231 2.378208 2.364804 3.723344 16 17 18 16 H 0.000000 17 Br 4.888246 0.000000 18 Cl 2.958731 5.373587 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9781752 0.5220629 0.3573443 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 515.2905286475 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 515.2642133197 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.127601 0.530207 0.945163 2 C 2 1.9255 1.100 2.004874 -0.156025 -0.098347 3 C 3 1.9255 1.100 2.853045 -1.280729 0.494507 4 C 4 1.9255 1.100 3.719493 -1.986575 -0.547048 5 H 5 1.4430 1.100 4.405338 -1.283737 -1.028224 6 H 6 1.4430 1.100 4.317973 -2.781793 -0.096577 7 H 7 1.4430 1.100 3.102380 -2.435573 -1.330227 8 H 8 1.4430 1.100 2.194662 -2.010217 0.978618 9 H 9 1.4430 1.100 3.490469 -0.871180 1.285808 10 H 10 1.4430 1.100 2.660169 0.581107 -0.572644 11 H 11 1.4430 1.100 1.366419 -0.561172 -0.891382 12 C 12 1.9255 1.100 0.202254 1.590814 0.394673 13 H 13 1.4430 1.100 -0.385746 1.227408 -0.442037 14 H 14 1.4430 1.100 -0.458377 1.996651 1.155127 15 H 15 1.4430 1.100 0.473264 -0.215502 1.409995 16 H 16 1.4430 1.100 1.744334 0.954851 1.742881 17 Br 17 2.0945 1.100 -2.297342 -1.086338 -0.099226 18 Cl 18 1.9735 1.100 1.124573 3.054177 -0.247800 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.18D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000349 0.000440 0.000172 Rot= 1.000000 -0.000025 -0.000032 0.000018 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8649612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 975 737. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 907 620. Error on total polarization charges = 0.03376 SCF Done: E(RB3LYP) = -3231.82335808 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.65016642D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.25D-02 5.50D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.71D-03 9.99D-03. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.56D-04 1.45D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 7.73D-07 1.20D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.57D-09 3.68D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.67D-12 1.45D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.10D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134341 0.000130132 0.000111112 2 6 0.000077110 0.000119676 0.000068501 3 6 -0.000009613 0.000013197 -0.000013443 4 6 0.000009585 0.000098077 -0.000059581 5 1 0.000005282 0.000008299 0.000007675 6 1 -0.000006571 0.000001736 -0.000012244 7 1 0.000004118 0.000021868 -0.000010626 8 1 -0.000004714 0.000000534 -0.000011932 9 1 -0.000003550 -0.000010092 0.000003576 10 1 0.000010965 0.000007721 0.000010203 11 1 0.000004134 0.000019109 0.000004201 12 6 0.000144715 0.000163090 0.000152022 13 1 0.000003279 0.000013758 0.000022761 14 1 0.000024630 0.000021420 0.000014676 15 1 0.000010637 0.000012662 0.000010875 16 1 0.000014787 0.000008411 0.000007446 17 35 -0.000947418 -0.000753181 -0.000109473 18 17 0.000528284 0.000123581 -0.000195749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947418 RMS 0.000191043 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= -0.0000017092 Current lowest Hessian eigenvalue = 0.0000035732 Pt242 Step number 1 out of a maximum of 20 Point Number: 126 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 11.62025 # 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 1.130165 0.532690 0.947258 2 6 0 2.006302 -0.153771 -0.097063 3 6 0 2.852891 -1.280460 0.494234 4 6 0 3.719649 -1.984721 -0.548143 5 1 0 4.406815 -1.281457 -1.026799 6 1 0 4.316724 -2.781759 -0.099032 7 1 0 3.102871 -2.431030 -1.333122 8 1 0 2.193439 -2.010403 0.976185 9 1 0 3.489994 -0.873173 1.286960 10 1 0 2.662642 0.582965 -0.570496 11 1 0 1.367247 -0.557007 -0.890598 12 6 0 0.205064 1.593922 0.397556 13 1 0 -0.385315 1.230165 -0.437378 14 1 0 -0.453241 2.001698 1.159002 15 1 0 0.475685 -0.212674 1.412511 16 1 0 1.747756 0.956807 1.744587 17 35 0 -2.300083 -1.088518 -0.099542 18 17 0 1.128029 3.055004 -0.249068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526254 0.000000 3 C 2.541756 1.528324 0.000000 4 C 3.908837 2.547825 1.527680 0.000000 5 H 4.233729 2.810435 2.174448 1.093567 0.000000 6 H 4.715343 3.499197 2.179146 1.092460 1.766289 7 H 4.227924 2.813577 2.173829 1.093525 1.765112 8 H 2.756576 2.152665 1.095432 2.157209 3.072839 9 H 2.767787 2.152767 1.095535 2.157749 2.522050 10 H 2.157450 1.094395 2.154575 2.776828 2.593534 11 H 2.149736 1.095759 2.155988 2.772984 3.127675 12 C 1.511357 2.558034 3.909271 5.104247 5.286899 13 H 2.168034 2.784048 4.202037 5.215217 5.442442 14 H 2.170252 3.503298 4.705845 6.018213 6.259151 15 H 1.095615 2.150598 2.763061 4.184211 4.748296 16 H 1.094087 2.166081 2.791069 4.218716 4.445335 17 Br 3.935824 4.406666 5.190621 6.102589 6.773442 18 Cl 2.791643 3.330272 4.724817 5.674925 5.491830 6 7 8 9 10 6 H 0.000000 7 H 1.766190 0.000000 8 H 2.501884 2.517318 0.000000 9 H 2.499431 3.072720 1.752407 0.000000 10 H 3.778840 3.139994 3.055803 2.500998 0.000000 11 H 3.778296 2.592332 2.505959 3.057414 1.755007 12 C 6.024860 5.252882 4.156875 4.203376 2.828223 13 H 6.190250 5.135577 4.376004 4.734490 3.118755 14 H 6.871440 6.205295 4.809916 4.881635 3.835713 15 H 4.861949 4.400195 2.524459 3.088379 3.057472 16 H 4.896469 4.773476 3.097324 2.567810 2.517217 17 Br 6.830023 5.702278 4.711560 5.957664 5.257784 18 Cl 6.652676 5.930577 5.319276 4.834133 2.927342 11 12 13 14 15 11 H 0.000000 12 C 2.763423 0.000000 13 H 2.543790 1.085349 0.000000 14 H 3.749934 1.086023 1.774347 0.000000 15 H 2.493544 2.089775 2.499039 2.414666 0.000000 16 H 3.062780 2.144832 3.063607 2.505812 1.759581 17 Br 3.789140 3.703830 3.026014 3.813685 3.279984 18 Cl 3.676331 1.845196 2.378173 2.364853 3.723455 16 17 18 16 H 0.000000 17 Br 4.895831 0.000000 18 Cl 2.959925 5.379878 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9783559 0.5207758 0.3568284 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 515.0225319598 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 514.9962364833 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.130165 0.532690 0.947258 2 C 2 1.9255 1.100 2.006302 -0.153771 -0.097063 3 C 3 1.9255 1.100 2.852891 -1.280460 0.494234 4 C 4 1.9255 1.100 3.719649 -1.984721 -0.548143 5 H 5 1.4430 1.100 4.406815 -1.281457 -1.026799 6 H 6 1.4430 1.100 4.316724 -2.781759 -0.099032 7 H 7 1.4430 1.100 3.102871 -2.431030 -1.333122 8 H 8 1.4430 1.100 2.193439 -2.010403 0.976185 9 H 9 1.4430 1.100 3.489994 -0.873173 1.286960 10 H 10 1.4430 1.100 2.662642 0.582965 -0.570496 11 H 11 1.4430 1.100 1.367247 -0.557007 -0.890598 12 C 12 1.9255 1.100 0.205064 1.593922 0.397556 13 H 13 1.4430 1.100 -0.385315 1.230165 -0.437378 14 H 14 1.4430 1.100 -0.453241 2.001698 1.159002 15 H 15 1.4430 1.100 0.475685 -0.212674 1.412511 16 H 16 1.4430 1.100 1.747756 0.956807 1.744587 17 Br 17 2.0945 1.100 -2.300083 -1.088518 -0.099542 18 Cl 18 1.9735 1.100 1.128029 3.055004 -0.249068 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.18D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000350 0.000440 0.000173 Rot= 1.000000 -0.000023 -0.000031 0.000017 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8659803. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 869 506. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 984 336. Error on total polarization charges = 0.03376 SCF Done: E(RB3LYP) = -3231.82337731 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.64952371D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.24D-02 5.44D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.70D-03 1.00D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.57D-04 1.46D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 7.73D-07 1.20D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.57D-09 3.65D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.65D-12 1.44D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.03D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128240 0.000124304 0.000104547 2 6 0.000070006 0.000110646 0.000063446 3 6 -0.000006916 0.000015128 -0.000012026 4 6 0.000008221 0.000091004 -0.000054919 5 1 0.000004714 0.000007604 0.000006753 6 1 -0.000006003 0.000001797 -0.000011274 7 1 0.000003588 0.000020028 -0.000009545 8 1 -0.000004028 0.000000789 -0.000010563 9 1 -0.000002892 -0.000008792 0.000003069 10 1 0.000009838 0.000007026 0.000008871 11 1 0.000003261 0.000017357 0.000004301 12 6 0.000137810 0.000155540 0.000143484 13 1 0.000003268 0.000013343 0.000021647 14 1 0.000023603 0.000020418 0.000013726 15 1 0.000010307 0.000012294 0.000010537 16 1 0.000014288 0.000008138 0.000006724 17 35 -0.000898521 -0.000718639 -0.000107507 18 17 0.000501214 0.000122013 -0.000181270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898521 RMS 0.000181452 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: 127 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 11.71248 # 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 1.132749 0.535197 0.949342 2 6 0 2.007660 -0.151575 -0.095811 3 6 0 2.852778 -1.280134 0.493977 4 6 0 3.719782 -1.982905 -0.549210 5 1 0 4.408196 -1.279255 -1.025494 6 1 0 4.315524 -2.781679 -0.101418 7 1 0 3.103292 -2.426644 -1.335871 8 1 0 2.192338 -2.010498 0.973922 9 1 0 3.489618 -0.874986 1.288010 10 1 0 2.664963 0.584733 -0.568540 11 1 0 1.367926 -0.553017 -0.889718 12 6 0 0.207894 1.597061 0.400439 13 1 0 -0.384871 1.232979 -0.432715 14 1 0 -0.448070 2.006771 1.162879 15 1 0 0.478138 -0.209779 1.415097 16 1 0 1.751260 0.958811 1.746219 17 35 0 -2.302827 -1.090715 -0.099871 18 17 0 1.131495 3.055866 -0.250310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526260 0.000000 3 C 2.541906 1.528307 0.000000 4 C 3.908866 2.547686 1.527685 0.000000 5 H 4.233293 2.810435 2.174424 1.093565 0.000000 6 H 4.715487 3.499102 2.179165 1.092458 1.766291 7 H 4.228208 2.813201 2.173841 1.093526 1.765109 8 H 2.757516 2.152680 1.095426 2.157261 3.072850 9 H 2.767335 2.152784 1.095535 2.157739 2.521808 10 H 2.157336 1.094381 2.154518 2.775930 2.592705 11 H 2.149805 1.095767 2.155944 2.773401 3.128754 12 C 1.511359 2.557958 3.909273 5.104052 5.286683 13 H 2.167984 2.784726 4.202008 5.215713 5.443914 14 H 2.170280 3.503336 4.706036 6.018285 6.258615 15 H 1.095642 2.150736 2.762795 4.184583 4.748223 16 H 1.094082 2.166049 2.791832 4.218740 4.444169 17 Br 3.943047 4.411610 5.193149 6.104893 6.777179 18 Cl 2.791584 3.328545 4.724159 5.672547 5.489167 6 7 8 9 10 6 H 0.000000 7 H 1.766190 0.000000 8 H 2.501798 2.517570 0.000000 9 H 2.499622 3.072725 1.752419 0.000000 10 H 3.778265 3.138363 3.055779 2.501522 0.000000 11 H 3.778450 2.592494 2.505406 3.057407 1.754974 12 C 6.024770 5.252457 4.157088 4.203392 2.828589 13 H 6.190392 5.135739 4.375018 4.734562 3.120923 14 H 6.871646 6.205730 4.811019 4.881144 3.835489 15 H 4.862100 4.401562 2.525016 3.086691 3.057494 16 H 4.896987 4.773738 3.099643 2.568006 2.516524 17 Br 6.830954 5.704255 4.712275 5.960299 5.263622 18 Cl 6.651101 5.926580 5.319039 4.835160 2.925627 11 12 13 14 15 11 H 0.000000 12 C 2.762791 0.000000 13 H 2.543802 1.085390 0.000000 14 H 3.750134 1.086032 1.774448 0.000000 15 H 2.494335 2.089792 2.498148 2.415485 0.000000 16 H 3.062798 2.144870 3.063654 2.505106 1.759569 17 Br 3.793073 3.711895 3.031319 3.824798 3.287087 18 Cl 3.672707 1.845163 2.378141 2.364895 3.723559 16 17 18 16 H 0.000000 17 Br 4.903491 0.000000 18 Cl 2.961061 5.386217 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9785267 0.5194896 0.3563100 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 514.7536484587 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 514.7273729061 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.132749 0.535197 0.949342 2 C 2 1.9255 1.100 2.007660 -0.151575 -0.095811 3 C 3 1.9255 1.100 2.852778 -1.280134 0.493977 4 C 4 1.9255 1.100 3.719782 -1.982905 -0.549210 5 H 5 1.4430 1.100 4.408196 -1.279255 -1.025494 6 H 6 1.4430 1.100 4.315524 -2.781679 -0.101418 7 H 7 1.4430 1.100 3.103292 -2.426644 -1.335871 8 H 8 1.4430 1.100 2.192338 -2.010498 0.973922 9 H 9 1.4430 1.100 3.489618 -0.874986 1.288010 10 H 10 1.4430 1.100 2.664963 0.584733 -0.568540 11 H 11 1.4430 1.100 1.367926 -0.553017 -0.889718 12 C 12 1.9255 1.100 0.207894 1.597061 0.400439 13 H 13 1.4430 1.100 -0.384871 1.232979 -0.432715 14 H 14 1.4430 1.100 -0.448070 2.006771 1.162879 15 H 15 1.4430 1.100 0.478138 -0.209779 1.415097 16 H 16 1.4430 1.100 1.751260 0.958811 1.746219 17 Br 17 2.0945 1.100 -2.302827 -1.090715 -0.099871 18 Cl 18 1.9735 1.100 1.131495 3.055866 -0.250310 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.18D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000350 0.000441 0.000174 Rot= 1.000000 -0.000022 -0.000030 0.000017 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8649612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1517 20. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 1.41D-15 for 836 239. Error on total polarization charges = 0.03377 SCF Done: E(RB3LYP) = -3231.82339548 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.64888370D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.24D-02 5.39D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.70D-03 1.00D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.57D-04 1.47D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 7.73D-07 1.21D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.57D-09 3.65D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.63D-12 1.43D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.97D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121972 0.000118591 0.000098328 2 6 0.000062380 0.000101733 0.000058485 3 6 -0.000004611 0.000017081 -0.000010665 4 6 0.000006401 0.000084204 -0.000050539 5 1 0.000004106 0.000006970 0.000005795 6 1 -0.000005448 0.000001869 -0.000010327 7 1 0.000002999 0.000018197 -0.000008511 8 1 -0.000003374 0.000001018 -0.000009195 9 1 -0.000002251 -0.000007487 0.000002575 10 1 0.000008660 0.000006340 0.000007541 11 1 0.000002448 0.000015653 0.000004434 12 6 0.000130805 0.000148467 0.000135773 13 1 0.000003204 0.000012963 0.000020658 14 1 0.000022496 0.000019296 0.000012866 15 1 0.000009832 0.000011825 0.000010222 16 1 0.000013790 0.000007849 0.000006013 17 35 -0.000847844 -0.000684506 -0.000105927 18 17 0.000474436 0.000119936 -0.000167526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847844 RMS 0.000171791 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: 128 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 11.80471 # 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 1.135348 0.537731 0.951420 2 6 0 2.008934 -0.149438 -0.094589 3 6 0 2.852705 -1.279747 0.493737 4 6 0 3.719880 -1.981127 -0.550251 5 1 0 4.409458 -1.277130 -1.024330 6 1 0 4.314372 -2.781542 -0.103736 7 1 0 3.103622 -2.422431 -1.338463 8 1 0 2.191368 -2.010493 0.971849 9 1 0 3.489345 -0.876598 1.288947 10 1 0 2.667107 0.586410 -0.566791 11 1 0 1.368435 -0.549216 -0.888730 12 6 0 0.210739 1.600235 0.403335 13 1 0 -0.384426 1.235859 -0.428030 14 1 0 -0.442861 2.011878 1.166774 15 1 0 0.480618 -0.206813 1.417763 16 1 0 1.754850 0.960860 1.747777 17 35 0 -2.305566 -1.092932 -0.100215 18 17 0 1.134971 3.056763 -0.251527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526266 0.000000 3 C 2.542049 1.528291 0.000000 4 C 3.908896 2.547557 1.527691 0.000000 5 H 4.232860 2.810448 2.174400 1.093563 0.000000 6 H 4.715625 3.499014 2.179182 1.092456 1.766293 7 H 4.228501 2.812838 2.173854 1.093526 1.765107 8 H 2.758449 2.152696 1.095421 2.157313 3.072861 9 H 2.766867 2.152800 1.095535 2.157726 2.521563 10 H 2.157225 1.094367 2.154462 2.775041 2.591893 11 H 2.149869 1.095775 2.155910 2.773847 3.129867 12 C 1.511362 2.557889 3.909278 5.103877 5.286464 13 H 2.167943 2.785392 4.202017 5.216250 5.445366 14 H 2.170307 3.503374 4.706222 6.018362 6.258075 15 H 1.095669 2.150872 2.762572 4.184983 4.748176 16 H 1.094078 2.166018 2.792530 4.218716 4.442986 17 Br 3.950302 4.416460 5.195713 6.107161 6.780815 18 Cl 2.791523 3.326885 4.723488 5.670214 5.486539 6 7 8 9 10 6 H 0.000000 7 H 1.766190 0.000000 8 H 2.501709 2.517825 0.000000 9 H 2.499809 3.072729 1.752430 0.000000 10 H 3.777698 3.136741 3.055756 2.502045 0.000000 11 H 3.778629 2.592695 2.504856 3.057403 1.754947 12 C 6.024691 5.252093 4.157339 4.203364 2.828910 13 H 6.190588 5.135996 4.374149 4.734616 3.122962 14 H 6.871851 6.206195 4.812134 4.880621 3.835246 15 H 4.862290 4.402941 2.525622 3.085067 3.057513 16 H 4.897431 4.773963 3.101863 2.568122 2.515880 17 Br 6.831910 5.706149 4.713136 5.963015 5.269284 18 Cl 6.649529 5.922717 5.318807 4.836058 2.923949 11 12 13 14 15 11 H 0.000000 12 C 2.762216 0.000000 13 H 2.543867 1.085430 0.000000 14 H 3.750346 1.086040 1.774548 0.000000 15 H 2.495069 2.089814 2.497309 2.416278 0.000000 16 H 3.062812 2.144902 3.063701 2.504423 1.759555 17 Br 3.796797 3.720014 3.036693 3.835985 3.294281 18 Cl 3.669280 1.845134 2.378111 2.364935 3.723658 16 17 18 16 H 0.000000 17 Br 4.911223 0.000000 18 Cl 2.962140 5.392602 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9786883 0.5182062 0.3557902 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 514.4842889181 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 514.4580333355 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.135348 0.537731 0.951420 2 C 2 1.9255 1.100 2.008934 -0.149438 -0.094589 3 C 3 1.9255 1.100 2.852705 -1.279747 0.493737 4 C 4 1.9255 1.100 3.719880 -1.981127 -0.550251 5 H 5 1.4430 1.100 4.409458 -1.277130 -1.024330 6 H 6 1.4430 1.100 4.314372 -2.781542 -0.103736 7 H 7 1.4430 1.100 3.103622 -2.422431 -1.338463 8 H 8 1.4430 1.100 2.191368 -2.010493 0.971849 9 H 9 1.4430 1.100 3.489345 -0.876598 1.288947 10 H 10 1.4430 1.100 2.667107 0.586410 -0.566791 11 H 11 1.4430 1.100 1.368435 -0.549216 -0.888730 12 C 12 1.9255 1.100 0.210739 1.600235 0.403335 13 H 13 1.4430 1.100 -0.384426 1.235859 -0.428030 14 H 14 1.4430 1.100 -0.442861 2.011878 1.166774 15 H 15 1.4430 1.100 0.480618 -0.206813 1.417763 16 H 16 1.4430 1.100 1.754850 0.960860 1.747777 17 Br 17 2.0945 1.100 -2.305566 -1.092932 -0.100215 18 Cl 18 1.9735 1.100 1.134971 3.056763 -0.251527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.18D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000348 0.000443 0.000175 Rot= 1.000000 -0.000020 -0.000030 0.000016 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8639427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 763 107. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 978 684. Error on total polarization charges = 0.03377 SCF Done: E(RB3LYP) = -3231.82341261 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.64825439D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.23D-02 5.35D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.70D-03 1.00D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.58D-04 1.47D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 7.73D-07 1.21D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.56D-09 3.65D-06. 39 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.61D-12 1.41D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.90D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 304 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115469 0.000112875 0.000092445 2 6 0.000054570 0.000093114 0.000053746 3 6 -0.000002628 0.000019003 -0.000009334 4 6 0.000004138 0.000077640 -0.000046472 5 1 0.000003467 0.000006390 0.000004808 6 1 -0.000004915 0.000001941 -0.000009413 7 1 0.000002351 0.000016386 -0.000007528 8 1 -0.000002760 0.000001226 -0.000007845 9 1 -0.000001627 -0.000006207 0.000002099 10 1 0.000007473 0.000005694 0.000006271 11 1 0.000001656 0.000014007 0.000004572 12 6 0.000123622 0.000141574 0.000128617 13 1 0.000003117 0.000012603 0.000019744 14 1 0.000021335 0.000018108 0.000012046 15 1 0.000009341 0.000011349 0.000009909 16 1 0.000013262 0.000007531 0.000005335 17 35 -0.000795585 -0.000650561 -0.000104830 18 17 0.000447716 0.000117326 -0.000154168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795585 RMS 0.000162041 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: 129 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 11.89693 # 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 1.137957 0.540293 0.953496 2 6 0 2.010112 -0.147363 -0.093397 3 6 0 2.852669 -1.279291 0.493515 4 6 0 3.719927 -1.979388 -0.551272 5 1 0 4.410573 -1.275084 -1.023332 6 1 0 4.313267 -2.781340 -0.105988 7 1 0 3.103835 -2.418406 -1.340888 8 1 0 2.190535 -2.010382 0.969984 9 1 0 3.489184 -0.877994 1.289761 10 1 0 2.669054 0.587994 -0.565259 11 1 0 1.368756 -0.545614 -0.887626 12 6 0 0.213596 1.603452 0.406253 13 1 0 -0.383990 1.238811 -0.423308 14 1 0 -0.437613 2.017027 1.170702 15 1 0 0.483121 -0.203772 1.420516 16 1 0 1.758526 0.962955 1.749265 17 35 0 -2.308293 -1.095172 -0.100578 18 17 0 1.138457 3.057693 -0.252716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526273 0.000000 3 C 2.542185 1.528277 0.000000 4 C 3.908924 2.547437 1.527696 0.000000 5 H 4.232429 2.810471 2.174376 1.093561 0.000000 6 H 4.715755 3.498931 2.179198 1.092455 1.766294 7 H 4.228803 2.812490 2.173869 1.093527 1.765104 8 H 2.759372 2.152712 1.095416 2.157364 3.072871 9 H 2.766383 2.152812 1.095536 2.157711 2.521316 10 H 2.157117 1.094353 2.154407 2.774163 2.591096 11 H 2.149928 1.095783 2.155883 2.774320 3.131005 12 C 1.511366 2.557826 3.909288 5.103720 5.286237 13 H 2.167912 2.786044 4.202067 5.216830 5.446791 14 H 2.170332 3.503410 4.706405 6.018444 6.257530 15 H 1.095696 2.151004 2.762396 4.185413 4.748156 16 H 1.094073 2.165988 2.793156 4.218643 4.441786 17 Br 3.957582 4.421200 5.198305 6.109370 6.784320 18 Cl 2.791461 3.325290 4.722798 5.667920 5.483936 6 7 8 9 10 6 H 0.000000 7 H 1.766190 0.000000 8 H 2.501616 2.518081 0.000000 9 H 2.499991 3.072732 1.752441 0.000000 10 H 3.777139 3.135136 3.055734 2.502565 0.000000 11 H 3.778833 2.592932 2.504312 3.057402 1.754925 12 C 6.024625 5.251793 4.157629 4.203289 2.829181 13 H 6.190843 5.136352 4.373408 4.734654 3.124867 14 H 6.872054 6.206690 4.813260 4.880067 3.834981 15 H 4.862520 4.404328 2.526278 3.083519 3.057532 16 H 4.897797 4.774149 3.103972 2.568154 2.515289 17 Br 6.832880 5.707928 4.714145 5.965815 5.274748 18 Cl 6.647952 5.918994 5.318576 4.836816 2.922298 11 12 13 14 15 11 H 0.000000 12 C 2.761703 0.000000 13 H 2.543989 1.085470 0.000000 14 H 3.750575 1.086047 1.774645 0.000000 15 H 2.495742 2.089840 2.496521 2.417044 0.000000 16 H 3.062824 2.144930 3.063746 2.503762 1.759541 17 Br 3.800283 3.728187 3.042133 3.847255 3.301562 18 Cl 3.666056 1.845108 2.378083 2.364974 3.723752 16 17 18 16 H 0.000000 17 Br 4.919026 0.000000 18 Cl 2.963164 5.399030 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9788414 0.5169274 0.3552703 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 514.2148831768 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 514.1886475814 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.137957 0.540293 0.953496 2 C 2 1.9255 1.100 2.010112 -0.147363 -0.093397 3 C 3 1.9255 1.100 2.852669 -1.279291 0.493515 4 C 4 1.9255 1.100 3.719927 -1.979388 -0.551272 5 H 5 1.4430 1.100 4.410573 -1.275084 -1.023332 6 H 6 1.4430 1.100 4.313267 -2.781340 -0.105988 7 H 7 1.4430 1.100 3.103835 -2.418406 -1.340888 8 H 8 1.4430 1.100 2.190535 -2.010382 0.969984 9 H 9 1.4430 1.100 3.489184 -0.877994 1.289761 10 H 10 1.4430 1.100 2.669054 0.587994 -0.565259 11 H 11 1.4430 1.100 1.368756 -0.545614 -0.887626 12 C 12 1.9255 1.100 0.213596 1.603452 0.406253 13 H 13 1.4430 1.100 -0.383990 1.238811 -0.423308 14 H 14 1.4430 1.100 -0.437613 2.017027 1.170702 15 H 15 1.4430 1.100 0.483121 -0.203772 1.420516 16 H 16 1.4430 1.100 1.758526 0.962955 1.749265 17 Br 17 2.0945 1.100 -2.308293 -1.095172 -0.100578 18 Cl 18 1.9735 1.100 1.138457 3.057693 -0.252716 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.18D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000345 0.000444 0.000178 Rot= 1.000000 -0.000019 -0.000029 0.000015 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8629248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 869 506. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1129 145. Error on total polarization charges = 0.03377 SCF Done: E(RB3LYP) = -3231.82342871 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.64764258D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.23D-02 5.32D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.70D-03 1.00D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.58D-04 1.48D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 7.74D-07 1.21D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.56D-09 3.65D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.59D-12 1.40D-07. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.90D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 303 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108756 0.000107130 0.000086857 2 6 0.000046848 0.000084900 0.000049301 3 6 -0.000000906 0.000020833 -0.000008005 4 6 0.000001478 0.000071272 -0.000042729 5 1 0.000002804 0.000005851 0.000003804 6 1 -0.000004416 0.000002002 -0.000008546 7 1 0.000001653 0.000014613 -0.000006597 8 1 -0.000002184 0.000001416 -0.000006529 9 1 -0.000001024 -0.000004974 0.000001645 10 1 0.000006305 0.000005087 0.000005091 11 1 0.000000915 0.000012444 0.000004702 12 6 0.000116252 0.000134702 0.000121767 13 1 0.000002733 0.000011994 0.000018530 14 1 0.000020295 0.000017069 0.000011248 15 1 0.000008839 0.000010863 0.000009588 16 1 0.000012689 0.000007190 0.000004696 17 35 -0.000741922 -0.000616587 -0.000103819 18 17 0.000420883 0.000114196 -0.000141005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741922 RMS 0.000152185 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: 130 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 11.98916 # 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 1.140571 0.542886 0.955577 2 6 0 2.011184 -0.145346 -0.092230 3 6 0 2.852669 -1.278761 0.493316 4 6 0 3.719910 -1.977689 -0.552277 5 1 0 4.411516 -1.273118 -1.022524 6 1 0 4.312205 -2.781068 -0.108181 7 1 0 3.103903 -2.414581 -1.343139 8 1 0 2.189845 -2.010155 0.968344 9 1 0 3.489146 -0.879160 1.290445 10 1 0 2.670792 0.589489 -0.563945 11 1 0 1.368881 -0.542211 -0.886399 12 6 0 0.216461 1.606715 0.409198 13 1 0 -0.383570 1.241837 -0.418546 14 1 0 -0.432327 2.022224 1.174666 15 1 0 0.485641 -0.200653 1.423363 16 1 0 1.762284 0.965098 1.750684 17 35 0 -2.311002 -1.097436 -0.100961 18 17 0 1.141952 3.058658 -0.253877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526280 0.000000 3 C 2.542314 1.528263 0.000000 4 C 3.908952 2.547325 1.527701 0.000000 5 H 4.232001 2.810500 2.174352 1.093559 0.000000 6 H 4.715878 3.498854 2.179213 1.092453 1.766296 7 H 4.229110 2.812158 2.173884 1.093527 1.765102 8 H 2.760281 2.152730 1.095411 2.157415 3.072882 9 H 2.765891 2.152822 1.095536 2.157694 2.521071 10 H 2.157010 1.094340 2.154353 2.773299 2.590312 11 H 2.149984 1.095792 2.155863 2.774810 3.132153 12 C 1.511371 2.557769 3.909301 5.103581 5.285996 13 H 2.167891 2.786684 4.202160 5.217449 5.448178 14 H 2.170357 3.503446 4.706584 6.018530 6.256975 15 H 1.095723 2.151131 2.762269 4.185870 4.748162 16 H 1.094068 2.165957 2.793710 4.218522 4.440577 17 Br 3.964881 4.425816 5.200918 6.111500 6.787665 18 Cl 2.791396 3.323754 4.722081 5.665659 5.481346 6 7 8 9 10 6 H 0.000000 7 H 1.766190 0.000000 8 H 2.501524 2.518335 0.000000 9 H 2.500167 3.072734 1.752451 0.000000 10 H 3.776587 3.133555 3.055711 2.503077 0.000000 11 H 3.779055 2.593199 2.503779 3.057402 1.754906 12 C 6.024569 5.251554 4.157960 4.203170 2.829399 13 H 6.191154 5.136802 4.372800 4.734681 3.126632 14 H 6.872255 6.207214 4.814398 4.879486 3.834690 15 H 4.862793 4.405713 2.526984 3.082058 3.057549 16 H 4.898085 4.774297 3.105961 2.568104 2.514752 17 Br 6.833852 5.709560 4.715304 5.968699 5.279995 18 Cl 6.646362 5.915411 5.318342 4.837423 2.920666 11 12 13 14 15 11 H 0.000000 12 C 2.761254 0.000000 13 H 2.544169 1.085510 0.000000 14 H 3.750822 1.086055 1.774741 0.000000 15 H 2.496352 2.089873 2.495784 2.417788 0.000000 16 H 3.062834 2.144953 3.063793 2.503123 1.759526 17 Br 3.803515 3.736410 3.047630 3.858616 3.308927 18 Cl 3.663037 1.845086 2.378061 2.365013 3.723841 16 17 18 16 H 0.000000 17 Br 4.926895 0.000000 18 Cl 2.964130 5.405496 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9789871 0.5156551 0.3547513 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 513.9458747138 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 513.9196590905 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.140571 0.542886 0.955577 2 C 2 1.9255 1.100 2.011184 -0.145346 -0.092230 3 C 3 1.9255 1.100 2.852669 -1.278761 0.493316 4 C 4 1.9255 1.100 3.719910 -1.977689 -0.552277 5 H 5 1.4430 1.100 4.411516 -1.273118 -1.022524 6 H 6 1.4430 1.100 4.312205 -2.781068 -0.108181 7 H 7 1.4430 1.100 3.103903 -2.414581 -1.343139 8 H 8 1.4430 1.100 2.189845 -2.010155 0.968344 9 H 9 1.4430 1.100 3.489146 -0.879160 1.290445 10 H 10 1.4430 1.100 2.670792 0.589489 -0.563945 11 H 11 1.4430 1.100 1.368881 -0.542211 -0.886399 12 C 12 1.9255 1.100 0.216461 1.606715 0.409198 13 H 13 1.4430 1.100 -0.383570 1.241837 -0.418546 14 H 14 1.4430 1.100 -0.432327 2.022224 1.174666 15 H 15 1.4430 1.100 0.485641 -0.200653 1.423363 16 H 16 1.4430 1.100 1.762284 0.965098 1.750684 17 Br 17 2.0945 1.100 -2.311002 -1.097436 -0.100961 18 Cl 18 1.9735 1.100 1.141952 3.058658 -0.253877 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.19D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000340 0.000446 0.000180 Rot= 1.000000 -0.000018 -0.000028 0.000014 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8608908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 966 749. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 953 724. Error on total polarization charges = 0.03377 SCF Done: E(RB3LYP) = -3231.82344378 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.64705226D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.23D-02 5.28D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.70D-03 1.00D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.59D-04 1.48D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 7.76D-07 1.20D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.56D-09 3.66D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.57D-12 1.38D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.84D-15 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 302 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101775 0.000101346 0.000081413 2 6 0.000039425 0.000077139 0.000045146 3 6 0.000000598 0.000022527 -0.000006657 4 6 -0.000001503 0.000065058 -0.000039276 5 1 0.000002130 0.000005341 0.000002804 6 1 -0.000003958 0.000002045 -0.000007727 7 1 0.000000920 0.000012892 -0.000005713 8 1 -0.000001650 0.000001594 -0.000005261 9 1 -0.000000446 -0.000003807 0.000001213 10 1 0.000005182 0.000004522 0.000004023 11 1 0.000000252 0.000010976 0.000004811 12 6 0.000108606 0.000127680 0.000114782 13 1 0.000002621 0.000011580 0.000017613 14 1 0.000019223 0.000016015 0.000010419 15 1 0.000008329 0.000010362 0.000009238 16 1 0.000012050 0.000006835 0.000004093 17 35 -0.000687280 -0.000582572 -0.000102691 18 17 0.000393727 0.000110467 -0.000128231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687280 RMS 0.000142243 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: 131 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 12.08139 # 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 1.143185 0.545512 0.957665 2 6 0 2.012146 -0.143385 -0.091086 3 6 0 2.852707 -1.278148 0.493141 4 6 0 3.719810 -1.976032 -0.553271 5 1 0 4.412260 -1.271236 -1.021933 6 1 0 4.311178 -2.780722 -0.110319 7 1 0 3.103795 -2.410971 -1.345203 8 1 0 2.189302 -2.009802 0.966948 9 1 0 3.489243 -0.880083 1.290991 10 1 0 2.672311 0.590901 -0.562848 11 1 0 1.368802 -0.539010 -0.885042 12 6 0 0.219329 1.610025 0.412172 13 1 0 -0.383171 1.244940 -0.413738 14 1 0 -0.427006 2.027475 1.178669 15 1 0 0.488174 -0.197455 1.426307 16 1 0 1.766119 0.967293 1.752038 17 35 0 -2.313686 -1.099726 -0.101368 18 17 0 1.145453 3.059657 -0.255008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526286 0.000000 3 C 2.542437 1.528251 0.000000 4 C 3.908978 2.547219 1.527706 0.000000 5 H 4.231576 2.810529 2.174328 1.093557 0.000000 6 H 4.715994 3.498780 2.179227 1.092451 1.766297 7 H 4.229419 2.811842 2.173900 1.093527 1.765100 8 H 2.761173 2.152750 1.095407 2.157466 3.072892 9 H 2.765396 2.152830 1.095536 2.157676 2.520828 10 H 2.156907 1.094328 2.154298 2.772451 2.589543 11 H 2.150037 1.095800 2.155849 2.775309 3.133294 12 C 1.511377 2.557715 3.909319 5.103455 5.285735 13 H 2.167881 2.787310 4.202298 5.218101 5.449514 14 H 2.170381 3.503480 4.706762 6.018618 6.256408 15 H 1.095749 2.151255 2.762194 4.186351 4.748193 16 H 1.094064 2.165927 2.794190 4.218355 4.439368 17 Br 3.972193 4.430295 5.203546 6.113526 6.790818 18 Cl 2.791327 3.322274 4.721334 5.663430 5.478763 6 7 8 9 10 6 H 0.000000 7 H 1.766190 0.000000 8 H 2.501435 2.518586 0.000000 9 H 2.500335 3.072736 1.752460 0.000000 10 H 3.776044 3.132011 3.055687 2.503575 0.000000 11 H 3.779291 2.593490 2.503261 3.057404 1.754891 12 C 6.024523 5.251373 4.158331 4.203011 2.829558 13 H 6.191521 5.137339 4.372329 4.734703 3.128254 14 H 6.872454 6.207761 4.815548 4.878885 3.834370 15 H 4.863111 4.407085 2.527736 3.080700 3.057564 16 H 4.898297 4.774406 3.107820 2.567979 2.514270 17 Br 6.834811 5.711006 4.716613 5.971674 5.285012 18 Cl 6.644756 5.911972 5.318102 4.837873 2.919045 11 12 13 14 15 11 H 0.000000 12 C 2.760870 0.000000 13 H 2.544409 1.085550 0.000000 14 H 3.751089 1.086062 1.774835 0.000000 15 H 2.496898 2.089912 2.495097 2.418510 0.000000 16 H 3.062842 2.144973 3.063841 2.502506 1.759512 17 Br 3.806477 3.744681 3.053183 3.870070 3.316369 18 Cl 3.660223 1.845066 2.378042 2.365049 3.723925 16 17 18 16 H 0.000000 17 Br 4.934824 0.000000 18 Cl 2.965038 5.411998 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9791258 0.5143911 0.3542343 Standard basis: 6-311+G(2d,p) (5D, 7F) 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 513.6776927196 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 513.6514970256 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.143185 0.545512 0.957665 2 C 2 1.9255 1.100 2.012146 -0.143385 -0.091086 3 C 3 1.9255 1.100 2.852707 -1.278148 0.493141 4 C 4 1.9255 1.100 3.719810 -1.976032 -0.553271 5 H 5 1.4430 1.100 4.412260 -1.271236 -1.021933 6 H 6 1.4430 1.100 4.311178 -2.780722 -0.110319 7 H 7 1.4430 1.100 3.103795 -2.410971 -1.345203 8 H 8 1.4430 1.100 2.189302 -2.009802 0.966948 9 H 9 1.4430 1.100 3.489243 -0.880083 1.290991 10 H 10 1.4430 1.100 2.672311 0.590901 -0.562848 11 H 11 1.4430 1.100 1.368802 -0.539010 -0.885042 12 C 12 1.9255 1.100 0.219329 1.610025 0.412172 13 H 13 1.4430 1.100 -0.383171 1.244940 -0.413738 14 H 14 1.4430 1.100 -0.427006 2.027475 1.178669 15 H 15 1.4430 1.100 0.488174 -0.197455 1.426307 16 H 16 1.4430 1.100 1.766119 0.967293 1.752038 17 Br 17 2.0945 1.100 -2.313686 -1.099726 -0.101368 18 Cl 18 1.9735 1.100 1.145453 3.059657 -0.255008 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.19D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395877/Gau-159047.chk" B after Tr= 0.000334 0.000447 0.000183 Rot= 1.000000 -0.000018 -0.000027 0.000012 Ang= -0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8649612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1361 58. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 82. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 908 615. Error on total polarization charges = 0.03378 SCF Done: E(RB3LYP) = -3231.82345782 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.64648953D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896214458. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 9.22D-02 5.25D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 4.70D-03 1.00D-02. 51 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 1.59D-04 1.49D-03. 51 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 7.79D-07 1.19D-04. 51 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.56D-09 3.69D-06. 38 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.56D-12 1.37D-07. 9 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 3.79D-15 8.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 302 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094733 0.000095572 0.000076166 2 6 0.000032487 0.000069907 0.000041311 3 6 0.000001918 0.000024038 -0.000005299 4 6 -0.000004714 0.000058961 -0.000036081 5 1 0.000001457 0.000004847 0.000001825 6 1 -0.000003550 0.000002062 -0.000006957 7 1 0.000000169 0.000011235 -0.000004877 8 1 -0.000001159 0.000001761 -0.000004054 9 1 0.000000099 -0.000002725 0.000000806 10 1 0.000004123 0.000004000 0.000003078 11 1 -0.000000328 0.000009618 0.000004893 12 6 0.000101540 0.000121271 0.000108451 13 1 0.000002526 0.000011159 0.000016712 14 1 0.000018141 0.000014965 0.000009592 15 1 0.000007840 0.000009858 0.000008877 16 1 0.000011365 0.000006466 0.000003532 17 35 -0.000633038 -0.000549402 -0.000102120 18 17 0.000366391 0.000106408 -0.000115854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633038 RMS 0.000132473 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: 132 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09223 NET REACTION COORDINATE UP TO THIS POINT = 12.17362 # OF POINTS ALONG THE PATH = 248 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -3231.794686 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02877 -12.17362 2 -0.02876 -12.08139 3 -0.02874 -11.98916 4 -0.02873 -11.89693 5 -0.02871 -11.80471 6 -0.02869 -11.71248 7 -0.02867 -11.62025 8 -0.02865 -11.52802 9 -0.02863 -11.43580 10 -0.02861 -11.34357 11 -0.02858 -11.25134 12 -0.02856 -11.15911 13 -0.02853 -11.06688 14 -0.02851 -10.97466 15 -0.02848 -10.88243 16 -0.02845 -10.79020 17 -0.02842 -10.69797 18 -0.02839 -10.60574 19 -0.02836 -10.51352 20 -0.02832 -10.42129 21 -0.02829 -10.32906 22 -0.02825 -10.23683 23 -0.02821 -10.14460 24 -0.02817 -10.05237 25 -0.02813 -9.96015 26 -0.02808 -9.86792 27 -0.02804 -9.77569 28 -0.02799 -9.68346 29 -0.02795 -9.59123 30 -0.02790 -9.49901 31 -0.02785 -9.40678 32 -0.02779 -9.31455 33 -0.02774 -9.22232 34 -0.02768 -9.13009 35 -0.02763 -9.03787 36 -0.02757 -8.94564 37 -0.02751 -8.85341 38 -0.02745 -8.76118 39 -0.02738 -8.66895 40 -0.02732 -8.57673 41 -0.02725 -8.48450 42 -0.02718 -8.39227 43 -0.02711 -8.30004 44 -0.02704 -8.20782 45 -0.02697 -8.11559 46 -0.02689 -8.02336 47 -0.02682 -7.93113 48 -0.02674 -7.83891 49 -0.02665 -7.74668 50 -0.02657 -7.65445 51 -0.02648 -7.56222 52 -0.02639 -7.46999 53 -0.02630 -7.37777 54 -0.02621 -7.28554 55 -0.02611 -7.19331 56 -0.02601 -7.10108 57 -0.02591 -7.00886 58 -0.02580 -6.91663 59 -0.02570 -6.82440 60 -0.02559 -6.73217 61 -0.02548 -6.63995 62 -0.02536 -6.54772 63 -0.02525 -6.45549 64 -0.02513 -6.36326 65 -0.02501 -6.27103 66 -0.02489 -6.17881 67 -0.02476 -6.08658 68 -0.02464 -5.99435 69 -0.02451 -5.90212 70 -0.02437 -5.80990 71 -0.02424 -5.71767 72 -0.02410 -5.62544 73 -0.02396 -5.53321 74 -0.02382 -5.44098 75 -0.02367 -5.34876 76 -0.02352 -5.25653 77 -0.02337 -5.16430 78 -0.02321 -5.07208 79 -0.02305 -4.97985 80 -0.02289 -4.88762 81 -0.02272 -4.79540 82 -0.02255 -4.70317 83 -0.02238 -4.61094 84 -0.02220 -4.51872 85 -0.02202 -4.42650 86 -0.02183 -4.33428 87 -0.02163 -4.24206 88 -0.02143 -4.14985 89 -0.02121 -4.05765 90 -0.02099 -3.96547 91 -0.02074 -3.87329 92 -0.02047 -3.78112 93 -0.02017 -3.68894 94 -0.01982 -3.59675 95 -0.01944 -3.50454 96 -0.01901 -3.41233 97 -0.01853 -3.32011 98 -0.01801 -3.22789 99 -0.01745 -3.13566 100 -0.01686 -3.04343 101 -0.01623 -2.95121 102 -0.01557 -2.85898 103 -0.01490 -2.76675 104 -0.01420 -2.67453 105 -0.01348 -2.58230 106 -0.01275 -2.49007 107 -0.01202 -2.39784 108 -0.01128 -2.30562 109 -0.01054 -2.21339 110 -0.00980 -2.12116 111 -0.00908 -2.02893 112 -0.00836 -1.93671 113 -0.00766 -1.84448 114 -0.00697 -1.75225 115 -0.00631 -1.66003 116 -0.00567 -1.56780 117 -0.00505 -1.47557 118 -0.00446 -1.38335 119 -0.00390 -1.29112 120 -0.00338 -1.19889 121 -0.00289 -1.10667 122 -0.00243 -1.01444 123 -0.00201 -0.92222 124 -0.00163 -0.82999 125 -0.00129 -0.73777 126 -0.00099 -0.64554 127 -0.00072 -0.55332 128 -0.00050 -0.46109 129 -0.00032 -0.36887 130 -0.00018 -0.27665 131 -0.00008 -0.18443 132 -0.00002 -0.09225 133 0.00000 0.00000 134 -0.00002 0.09225 135 -0.00008 0.18444 136 -0.00018 0.27665 137 -0.00032 0.36887 138 -0.00050 0.46110 139 -0.00071 0.55332 140 -0.00096 0.64555 141 -0.00124 0.73777 142 -0.00156 0.83000 143 -0.00191 0.92222 144 -0.00229 1.01445 145 -0.00270 1.10667 146 -0.00313 1.19890 147 -0.00359 1.29113 148 -0.00407 1.38335 149 -0.00457 1.47558 150 -0.00509 1.56780 151 -0.00563 1.66003 152 -0.00618 1.75226 153 -0.00675 1.84449 154 -0.00732 1.93671 155 -0.00790 2.02894 156 -0.00849 2.12117 157 -0.00908 2.21339 158 -0.00966 2.30562 159 -0.01025 2.39785 160 -0.01083 2.49008 161 -0.01141 2.58230 162 -0.01197 2.67453 163 -0.01252 2.76676 164 -0.01306 2.85898 165 -0.01358 2.95121 166 -0.01409 3.04344 167 -0.01457 3.13566 168 -0.01503 3.22789 169 -0.01547 3.32011 170 -0.01588 3.41234 171 -0.01626 3.50456 172 -0.01662 3.59678 173 -0.01695 3.68899 174 -0.01725 3.78120 175 -0.01753 3.87341 176 -0.01779 3.96562 177 -0.01802 4.05782 178 -0.01825 4.15003 179 -0.01845 4.24224 180 -0.01865 4.33445 181 -0.01883 4.42666 182 -0.01901 4.51888 183 -0.01918 4.61110 184 -0.01935 4.70332 185 -0.01950 4.79554 186 -0.01966 4.88777 187 -0.01980 4.97999 188 -0.01995 5.07222 189 -0.02009 5.16444 190 -0.02022 5.25667 191 -0.02035 5.34889 192 -0.02048 5.44112 193 -0.02060 5.53335 194 -0.02072 5.62558 195 -0.02084 5.71780 196 -0.02095 5.81003 197 -0.02105 5.90226 198 -0.02116 5.99449 199 -0.02126 6.08671 200 -0.02136 6.17894 201 -0.02146 6.27117 202 -0.02155 6.36340 203 -0.02164 6.45562 204 -0.02173 6.54785 205 -0.02182 6.64008 206 -0.02190 6.73231 207 -0.02198 6.82453 208 -0.02206 6.91676 209 -0.02214 7.00899 210 -0.02221 7.10121 211 -0.02228 7.19344 212 -0.02235 7.28567 213 -0.02241 7.37789 214 -0.02247 7.47012 215 -0.02253 7.56235 216 -0.02259 7.65457 217 -0.02264 7.74680 218 -0.02270 7.83902 219 -0.02275 7.93125 220 -0.02280 8.02348 221 -0.02285 8.11571 222 -0.02289 8.20793 223 -0.02294 8.30016 224 -0.02298 8.39239 225 -0.02302 8.48462 226 -0.02306 8.57684 227 -0.02310 8.66907 228 -0.02313 8.76130 229 -0.02317 8.85353 230 -0.02320 8.94575 231 -0.02323 9.03798 232 -0.02326 9.13021 233 -0.02329 9.22243 234 -0.02331 9.31466 235 -0.02334 9.40689 236 -0.02336 9.49912 237 -0.02338 9.59134 238 -0.02341 9.68357 239 -0.02343 9.77579 240 -0.02345 9.86802 241 -0.02347 9.96024 242 -0.02349 10.05247 243 -0.02351 10.14470 244 -0.02353 10.23692 245 -0.02354 10.32915 246 -0.02356 10.42137 247 -0.02357 10.51360 248 -0.02359 10.60582 249 -0.02360 10.69804 -------------------------------------------------------------------------- Total number of points: 248 Total number of gradient calculations: 249 Total number of Hessian calculations: 249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143185 0.545512 0.957665 2 6 0 2.012146 -0.143385 -0.091086 3 6 0 2.852707 -1.278148 0.493141 4 6 0 3.719810 -1.976032 -0.553271 5 1 0 4.412260 -1.271236 -1.021933 6 1 0 4.311178 -2.780722 -0.110319 7 1 0 3.103795 -2.410971 -1.345203 8 1 0 2.189302 -2.009802 0.966948 9 1 0 3.489243 -0.880083 1.290991 10 1 0 2.672311 0.590901 -0.562848 11 1 0 1.368802 -0.539010 -0.885042 12 6 0 0.219329 1.610025 0.412172 13 1 0 -0.383171 1.244940 -0.413738 14 1 0 -0.427006 2.027475 1.178669 15 1 0 0.488174 -0.197455 1.426307 16 1 0 1.766119 0.967293 1.752038 17 35 0 -2.313686 -1.099726 -0.101368 18 17 0 1.145453 3.059657 -0.255008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526286 0.000000 3 C 2.542437 1.528251 0.000000 4 C 3.908978 2.547219 1.527706 0.000000 5 H 4.231576 2.810529 2.174328 1.093557 0.000000 6 H 4.715994 3.498780 2.179227 1.092451 1.766297 7 H 4.229419 2.811842 2.173900 1.093527 1.765100 8 H 2.761173 2.152750 1.095407 2.157466 3.072892 9 H 2.765396 2.152830 1.095536 2.157676 2.520828 10 H 2.156907 1.094328 2.154298 2.772451 2.589543 11 H 2.150037 1.095800 2.155849 2.775309 3.133294 12 C 1.511377 2.557715 3.909319 5.103455 5.285735 13 H 2.167881 2.787310 4.202298 5.218101 5.449514 14 H 2.170381 3.503480 4.706762 6.018618 6.256408 15 H 1.095749 2.151255 2.762194 4.186351 4.748193 16 H 1.094064 2.165927 2.794190 4.218355 4.439368 17 Br 3.972193 4.430295 5.203546 6.113526 6.790818 18 Cl 2.791327 3.322274 4.721334 5.663430 5.478763 6 7 8 9 10 6 H 0.000000 7 H 1.766190 0.000000 8 H 2.501435 2.518586 0.000000 9 H 2.500335 3.072736 1.752460 0.000000 10 H 3.776044 3.132011 3.055687 2.503575 0.000000 11 H 3.779291 2.593490 2.503261 3.057404 1.754891 12 C 6.024523 5.251373 4.158331 4.203011 2.829558 13 H 6.191521 5.137339 4.372329 4.734703 3.128254 14 H 6.872454 6.207761 4.815548 4.878885 3.834370 15 H 4.863111 4.407085 2.527736 3.080700 3.057564 16 H 4.898297 4.774406 3.107820 2.567979 2.514270 17 Br 6.834811 5.711006 4.716613 5.971674 5.285012 18 Cl 6.644756 5.911972 5.318102 4.837873 2.919045 11 12 13 14 15 11 H 0.000000 12 C 2.760870 0.000000 13 H 2.544409 1.085550 0.000000 14 H 3.751089 1.086062 1.774835 0.000000 15 H 2.496898 2.089912 2.495097 2.418510 0.000000 16 H 3.062842 2.144973 3.063841 2.502506 1.759512 17 Br 3.806477 3.744681 3.053183 3.870070 3.316369 18 Cl 3.660223 1.845066 2.378042 2.365049 3.723925 16 17 18 16 H 0.000000 17 Br 4.934824 0.000000 18 Cl 2.965038 5.411998 0.000000 Symmetry turned off by external request. Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9791258 0.5143911 0.3542343 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -482.71821-101.53662 -62.37292 -56.19011 -56.19010 Alpha occ. eigenvalues -- -56.19005 -10.22166 -10.16947 -10.16092 -10.15988 Alpha occ. eigenvalues -- -10.15369 -9.45089 -8.59144 -7.21475 -7.20609 Alpha occ. eigenvalues -- -7.20599 -6.41430 -6.41429 -6.41407 -2.52600 Alpha occ. eigenvalues -- -2.52599 -2.52584 -2.52583 -2.52579 -0.85164 Alpha occ. eigenvalues -- -0.79640 -0.74371 -0.67337 -0.66738 -0.59975 Alpha occ. eigenvalues -- -0.57719 -0.48108 -0.46081 -0.43989 -0.42368 Alpha occ. eigenvalues -- -0.41146 -0.38967 -0.36928 -0.34644 -0.33592 Alpha occ. eigenvalues -- -0.33152 -0.32523 -0.30089 -0.29759 -0.23342 Alpha occ. eigenvalues -- -0.23318 -0.23120 Alpha virt. eigenvalues -- 0.00169 0.00383 0.01763 0.02339 0.02526 Alpha virt. eigenvalues -- 0.04291 0.04460 0.05000 0.05928 0.06224 Alpha virt. eigenvalues -- 0.07067 0.07674 0.07795 0.08430 0.08716 Alpha virt. eigenvalues -- 0.09766 0.10136 0.10492 0.10852 0.12380 Alpha virt. eigenvalues -- 0.12529 0.13032 0.13948 0.14126 0.16380 Alpha virt. eigenvalues -- 0.17118 0.18122 0.18665 0.18891 0.19400 Alpha virt. eigenvalues -- 0.20075 0.21156 0.21762 0.22611 0.23323 Alpha virt. eigenvalues -- 0.24118 0.24892 0.25427 0.26406 0.27989 Alpha virt. eigenvalues -- 0.28351 0.29391 0.30009 0.33824 0.37020 Alpha virt. eigenvalues -- 0.37264 0.38364 0.38719 0.38758 0.39963 Alpha virt. eigenvalues -- 0.40792 0.41424 0.42246 0.43417 0.43560 Alpha virt. eigenvalues -- 0.44527 0.45003 0.45339 0.46007 0.46456 Alpha virt. eigenvalues -- 0.47968 0.49062 0.49194 0.50441 0.52165 Alpha virt. eigenvalues -- 0.53714 0.54721 0.55934 0.57018 0.58095 Alpha virt. eigenvalues -- 0.59842 0.60053 0.61300 0.62203 0.62815 Alpha virt. eigenvalues -- 0.64186 0.65738 0.66395 0.67762 0.67975 Alpha virt. eigenvalues -- 0.70817 0.71889 0.73211 0.73878 0.74402 Alpha virt. eigenvalues -- 0.75096 0.76060 0.77575 0.81781 0.85508 Alpha virt. eigenvalues -- 0.87681 0.88646 0.90713 0.90870 0.93455 Alpha virt. eigenvalues -- 0.93772 0.95426 0.98806 1.02235 1.03772 Alpha virt. eigenvalues -- 1.05484 1.10222 1.11596 1.16010 1.19071 Alpha virt. eigenvalues -- 1.21372 1.24834 1.25692 1.26348 1.27521 Alpha virt. eigenvalues -- 1.29842 1.33395 1.35380 1.38709 1.39932 Alpha virt. eigenvalues -- 1.40988 1.46242 1.47806 1.50325 1.65600 Alpha virt. eigenvalues -- 1.69782 1.70797 1.72047 1.75340 1.77782 Alpha virt. eigenvalues -- 1.80727 1.87880 1.88120 1.88219 1.89440 Alpha virt. eigenvalues -- 1.91196 1.94386 1.95099 1.97523 2.00340 Alpha virt. eigenvalues -- 2.04977 2.05778 2.06782 2.10212 2.11012 Alpha virt. eigenvalues -- 2.14859 2.16144 2.17340 2.18452 2.23643 Alpha virt. eigenvalues -- 2.25687 2.27408 2.28478 2.31474 2.33647 Alpha virt. eigenvalues -- 2.34790 2.34912 2.35285 2.36325 2.38551 Alpha virt. eigenvalues -- 2.41125 2.41352 2.43029 2.44431 2.45311 Alpha virt. eigenvalues -- 2.46987 2.47921 2.49072 2.56487 2.57896 Alpha virt. eigenvalues -- 2.60894 2.66213 2.68842 2.69292 2.69549 Alpha virt. eigenvalues -- 2.70806 2.76062 2.78939 2.81720 2.82884 Alpha virt. eigenvalues -- 2.85678 2.92212 2.93377 3.02468 3.09022 Alpha virt. eigenvalues -- 3.21577 3.21887 3.25955 3.27396 3.30234 Alpha virt. eigenvalues -- 3.31994 3.34430 3.36582 3.39669 3.40744 Alpha virt. eigenvalues -- 3.43419 3.44711 3.48039 3.49297 3.53371 Alpha virt. eigenvalues -- 3.54470 3.57230 3.59083 3.59559 3.59876 Alpha virt. eigenvalues -- 3.61808 3.63992 3.66154 3.67438 3.70040 Alpha virt. eigenvalues -- 3.78475 3.92336 3.94660 4.21240 4.21989 Alpha virt. eigenvalues -- 4.24626 4.25149 4.25602 4.32695 4.36621 Alpha virt. eigenvalues -- 4.43068 4.55322 4.58903 6.26576 6.27127 Alpha virt. eigenvalues -- 6.29107 6.31545 6.33810 6.58261 7.63033 Alpha virt. eigenvalues -- 7.64109 7.67508 9.78375 23.85958 23.89070 Alpha virt. eigenvalues -- 23.95108 24.00660 24.06767 25.93069 26.02436 Alpha virt. eigenvalues -- 26.97717 47.89885 215.78228 289.85091 289.86136 Alpha virt. eigenvalues -- 289.891871020.66000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.539474 -0.901456 0.488119 -0.115023 -0.000343 0.003030 2 C -0.901456 6.268302 -0.316302 0.079192 -0.019531 0.021300 3 C 0.488119 -0.316302 5.444822 0.080846 -0.042413 -0.040279 4 C -0.115023 0.079192 0.080846 5.338031 0.430627 0.394402 5 H -0.000343 -0.019531 -0.042413 0.430627 0.574729 -0.029277 6 H 0.003030 0.021300 -0.040279 0.394402 -0.029277 0.573499 7 H -0.005438 -0.010872 -0.049662 0.434809 -0.035655 -0.029058 8 H -0.012770 -0.056283 0.436406 -0.027462 0.008112 -0.005290 9 H -0.025861 -0.042895 0.433662 -0.028746 -0.007485 -0.005241 10 H -0.052992 0.458494 -0.053021 0.002384 0.004149 -0.000203 11 H -0.069681 0.470829 -0.059642 -0.000017 -0.000198 -0.000248 12 C -0.316958 0.173153 -0.165087 -0.036025 0.000410 0.000382 13 H -0.129013 0.030849 -0.011689 0.001046 0.000003 -0.000000 14 H -0.066188 -0.006223 -0.002832 -0.000987 -0.000000 -0.000001 15 H 0.375977 -0.002515 -0.021247 -0.000174 0.000007 -0.000034 16 H 0.447881 -0.068168 -0.012724 -0.000109 0.000045 -0.000017 17 Br -0.007575 -0.001093 -0.003771 0.000102 0.000027 -0.000016 18 Cl -0.154601 0.142331 -0.026012 -0.009155 -0.000234 -0.000050 7 8 9 10 11 12 1 C -0.005438 -0.012770 -0.025861 -0.052992 -0.069681 -0.316958 2 C -0.010872 -0.056283 -0.042895 0.458494 0.470829 0.173153 3 C -0.049662 0.436406 0.433662 -0.053021 -0.059642 -0.165087 4 C 0.434809 -0.027462 -0.028746 0.002384 -0.000017 -0.036025 5 H -0.035655 0.008112 -0.007485 0.004149 -0.000198 0.000410 6 H -0.029058 -0.005290 -0.005241 -0.000203 -0.000248 0.000382 7 H 0.573608 -0.007360 0.008054 -0.000290 0.004099 -0.000615 8 H -0.007360 0.607389 -0.045767 0.009073 -0.008725 -0.005488 9 H 0.008054 -0.045767 0.609266 -0.008840 0.008951 -0.002311 10 H -0.000290 0.009073 -0.008840 0.600498 -0.046434 -0.024787 11 H 0.004099 -0.008725 0.008951 -0.046434 0.598401 -0.010040 12 C -0.000615 -0.005488 -0.002311 -0.024787 -0.010040 5.733505 13 H -0.000003 0.000105 0.000014 -0.000177 0.004127 0.488500 14 H 0.000002 -0.000026 0.000027 -0.000376 0.000095 0.456495 15 H 0.000096 0.004720 -0.000230 0.008164 -0.007505 -0.028179 16 H 0.000013 -0.000239 0.004658 -0.007429 0.008471 -0.026088 17 Br 0.000054 0.000710 0.000029 0.000218 0.002420 -0.036789 18 Cl 0.000227 -0.000048 0.000975 -0.002420 0.002126 0.169255 13 14 15 16 17 18 1 C -0.129013 -0.066188 0.375977 0.447881 -0.007575 -0.154601 2 C 0.030849 -0.006223 -0.002515 -0.068168 -0.001093 0.142331 3 C -0.011689 -0.002832 -0.021247 -0.012724 -0.003771 -0.026012 4 C 0.001046 -0.000987 -0.000174 -0.000109 0.000102 -0.009155 5 H 0.000003 -0.000000 0.000007 0.000045 0.000027 -0.000234 6 H -0.000000 -0.000001 -0.000034 -0.000017 -0.000016 -0.000050 7 H -0.000003 0.000002 0.000096 0.000013 0.000054 0.000227 8 H 0.000105 -0.000026 0.004720 -0.000239 0.000710 -0.000048 9 H 0.000014 0.000027 -0.000230 0.004658 0.000029 0.000975 10 H -0.000177 -0.000376 0.008164 -0.007429 0.000218 -0.002420 11 H 0.004127 0.000095 -0.007505 0.008471 0.002420 0.002126 12 C 0.488500 0.456495 -0.028179 -0.026088 -0.036789 0.169255 13 H 0.522820 -0.035038 -0.002657 0.006852 0.006366 -0.054514 14 H -0.035038 0.545398 -0.005913 -0.005171 0.000681 -0.043564 15 H -0.002657 -0.005913 0.571060 -0.037079 0.003210 0.012956 16 H 0.006852 -0.005171 -0.037079 0.574979 0.001070 -0.004062 17 Br 0.006366 0.000681 0.003210 0.001070 36.019810 0.007650 18 Cl -0.054514 -0.043564 0.012956 -0.004062 0.007650 17.114343 Mulliken charges: 1 1 C 0.003417 2 C -0.219111 3 C -0.079173 4 C -0.543741 5 H 0.117027 6 H 0.117100 7 H 0.117993 8 H 0.102942 9 H 0.101740 10 H 0.113989 11 H 0.102970 12 C -0.369335 13 H 0.172410 14 H 0.163620 15 H 0.129341 16 H 0.117120 17 Br -0.993104 18 Cl -0.155203 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.249878 2 C -0.002152 3 C 0.125509 4 C -0.191621 12 C -0.033306 17 Br -0.993104 18 Cl -0.155203 APT charges: 1 1 C -0.450648 2 C -0.744090 3 C -0.467720 4 C -1.406222 5 H 0.442214 6 H 0.715076 7 H 0.140478 8 H 0.167999 9 H 0.458958 10 H 0.421981 11 H 0.102103 12 C -0.425613 13 H 0.153932 14 H 0.442493 15 H 0.180848 16 H 0.472429 17 Br -0.993387 18 Cl -0.210831 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.202629 2 C -0.220006 3 C 0.159237 4 C -0.108454 12 C 0.170812 17 Br -0.993387 18 Cl -0.210831 Electronic spatial extent (au): = 2888.1265 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.7716 Y= 2.5995 Z= 1.6462 Tot= 10.2446 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.5044 YY= -87.7179 ZZ= -70.6634 XY= -16.7259 XZ= -0.2950 YZ= 1.1824 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8758 YY= -2.0893 ZZ= 14.9652 XY= -16.7259 XZ= -0.2950 YZ= 1.1824 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.5912 YYY= -39.7550 ZZZ= -4.2039 XYY= -29.7067 XXY= 23.7751 XXZ= 3.6076 XZZ= -31.5913 YZZ= -2.5836 YYZ= 2.9795 XYZ= 0.1801 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2331.6878 YYYY= -1521.3692 ZZZZ= -217.4501 XXXY= -145.8070 XXXZ= -0.7480 YYYX= -129.8918 YYYZ= -14.3698 ZZZX= -2.5156 ZZZY= -10.4361 XXYY= -644.4870 XXZZ= -402.3451 YYZZ= -270.4862 XXYZ= -15.2018 YYXZ= -2.6528 ZZXY= -26.1682 N-N= 5.136514970256D+02 E-N=-8.748610117723D+03 KE= 3.226874640914D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 149.546 8.673 157.308 -1.820 -5.549 144.857 This type of calculation cannot be archived. I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 6 days 22 hours 38 minutes 40.5 seconds. Elapsed time: 0 days 10 hours 30 minutes 3.4 seconds. File lengths (MBytes): RWF= 238 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 16 at Fri Sep 4 03:27:43 2026.